:"""""""""""""""""""""""""""""""""""""""""""""""""""""""""": : CRYSTAL DATA BASE COMPILED BY KAWAMURA KATSUYUKI : :..........................................................: : : : A-:ALPHA- HT-:HIGH TEMPERATURE I- :IDEAL- : : B-:BETA- HP-:HIGH PRESSURE HY-:HYPOTHETICAL : : C-:GAMMA- : : D-:DELTA- E- :EPSILON : : : ----:----I----:----I----:----I----:----I----:----I----:----I ...................I BCC I----:----I----:----I----:----I----:----I Body-Centered Cubic (Na Metal) 4.2902 4.2902 4.2902 Im3m 0 1 1 0 Na 1 1.0 0.0 0.0 0.0 Na ...................I BCC2 I----:----I----:----I----:----I----:----I Body-Centered Cubic (Na Metal) 5.0000 5.0000 5.0000 P 0 1 2 0 Ar 1 1.0 0.0 0.0 0.0 Ne 2 1.0 0.5 0.5 0.5 Ar Ne ...................I FCC I----:----I----:----I----:----I----:----I Face-Centered Cubic (He at 1300atm, 16K) 4.24 4.24 4.24 Fm3m 0 1 1 0 He 1 1.0 0.0 0.0 0.0 He ...................I GRAPHITE I----:----I----:----I----:----I----:----I Graphite (C) 2.456 2.456 6.696 90.0 90.0 120.0 P6mc 0 0 4 0 C 1 4.0 0.0 0.0 0.00 C 1 4.0 0.0 0.0 0.50 C 1 4.0 0.333333 0.666667 0.00 C 1 4.0 0.666667 0.333333 0.50 C ...................I DIAMOND I----:----I----:----I----:----I----:----I Diamond (C) 3.567 3.567 3.567 Fd3m 0 0 2 0 C 1 4.0 0.0 0.0 0.0 C 1 4.0 0.75 0.25 0.75 C ...................I SILICON I----:----I----:----I----:----I----:----I Silicon (Diamond structure) 5.431 5.431 5.431 Fd3m 0 0 2 0 Si 1 4.0 0.0 0.0 0.0 Si 1 4.0 0.75 0.25 0.75 Si ...................I HEXAGONAL N2 I----:----I----:----I----:----I----:----I Hexagonal nitrogen crystal 35K to mp. at 50 K 4.036 4.036 6.630 90.0 90.0 120.0 P63mmc 0 0 4 0 N 1 3.0 0.0 0.13627 0.0 N 1 3.0 0.0 -.13627 0.0 N 1 3.0 0.333333 0.666667 0.41704 N 1 3.0 0.333333 0.666667 0.58296 N ...................I CUBIC N2 I----:----I----:----I----:----I----:----I Cubic nitrogen crystal at 4.2 K 5.644 5.644 5.644 90.0 90.0 90.0 Pa3 11 1 1 0 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 001212-1 0 0 0 1 0 0 0-1 001212 0 0-1 1 0 0 0-1 0 001212 0-1 0 0 0 1-1 0 0 121200 1 0 0 0-1 0 0 0-1 121200 0 0 1-1 0 0 0-1 0 121200 0 1 0 0 0-1-1 0 0 120012-1 0 0 0-1 0 0 0 1 120012 0 0-1-1 0 0 0 1 0 120012 0-1 0 0 0-1 1 0 0 N 1 3.0 0.054 0.054 0.054 N ...................I CUBIC O2 I----:----I----:----I----:----I----:----I Cubic oxygen crystal at 50 K 6.83 6.83 6.83 90.0 90.0 90.0 P1 0 0 16 0 O 1 0.0 0.088 0.0 0.0 O 1 0.0 -0.088 0.0 0.0 O 1 0.0 0.5 0.588 0.5 O 1 0.0 0.5 0.412 0.5 O 1 0.0 0.25 0.588 0.0 O 1 0.0 0.25 0.412 0.0 O 1 0.0 0.088 0.25 0.5 O 1 0.0 -0.088 0.25 0.5 O 1 0.0 0.588 0.0 0.25 O 1 0.0 0.412 0.0 0.25 O 1 0.0 0.75 0.588 0.0 O 1 0.0 0.75 0.412 0.0 O 1 0.0 0.088 0.75 0.5 O 1 0.0 -0.088 0.75 0.5 O 1 0.0 0.588 0.0 0.75 O 1 0.0 0.412 0.0 0.75 O ...................I CUBIC O2 I----:----I----:----I----:----I----:----I Cubic oxygen crystal at 50 K 6.83 6.83 6.83 90.0 90.0 90.0 Pm3n 11 1 1 0 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 000000 0 0 1-1 0 0 0-1 0 000000 0 0-1-1 0 0 0 1 0 000000 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 000000 0-1 0 0 0 1-1 0 0 000000 0 1 0 0 0-1-1 0 0 000000 0-1 0 0 0-1 1 0 0 121212 0 1 0 1 0 0 0 0-1 121212 0-1 0-1 0 0 0 0-1 121212 0 1 0-1 0 0 0 0 1 121212 0-1 0 1 0 0 0 0 1 121212 1 0 0 0 0 1 0-1 0 121212-1 0 0 0 0 1 0 1 0 121212-1 0 0 0 0-1 0-1 0 121212 1 0 0 0 0-1 0 1 0 121212 0 0 1 0 1 0-1 0 0 121212 0 0 1 0-1 0 1 0 0 121212 0 0-1 0 1 0 1 0 0 121212 0 0-1 0-1 0-1 0 0 O2 1 0.0 0.0 0.0 0.0 O2 1 0.0 0.25 0.5 0.0 O ...................I PYRITE I----:----I----:----I----:----I----:----I Pyrite, FeS2 5.40667 5.40667 5.40667 90.0 90.0 90.0 Pa3 11 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 001212-1 0 0 0 1 0 0 0-1 001212 0 0-1 1 0 0 0-1 0 001212 0-1 0 0 0 1-1 0 0 121200 1 0 0 0-1 0 0 0-1 121200 0 0 1-1 0 0 0-1 0 121200 0 1 0 0 0-1-1 0 0 120012-1 0 0 0-1 0 0 0 1 120012 0 0-1-1 0 0 0 1 0 120012 0-1 0 0 0-1 1 0 0 Fe 1 2.0 0.0 0.0 0.0 S 2 1.0 0.386 0.386 0.386 Fe S ...................I LI2CO3 I----:----I----:----I----:----I----:----I Li2CO3 Wyckoff, "Crystal Structure",Vol.2,P463 8.390 5.000 6.210 90.0 114.30 90.0 C2/C 1 1 2 2 000012-1 0 0 0 1 0 0 0-1 Li 1 1.0 0.203 0.450 0.840 C 2 4.0 0.0 0.057 0.250 O1 3 2.0 0.0 0.313 0.250 O2 3 2.0 0.145 -0.067 0.320 Li C O ...................I LINO3 I----:----I----:----I----:----I----:----I LiNO3 Wyckoff, "Crystal Structure",Vol.2,P362 4.692 4.692 15.206 90.0 90.0 120.0 R-3C 5 1 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 Li 1 1.0 0.000 0.000 0.000 N 2 5.0 0.000 0.000 0.250 O 3 2.0 0.264 0.000 0.250 Li N O ...................I NA2CO3 I----:----I----:----I----:----I----:----I Gamma-Na2CO3 Acta Cryst.(1969).B25,2665 by DUBBELDAM & WOLFF 8.900 5.240 6.040 90.0 101.20 90.0 C2/M 1 1 4 3 000000-1 0 0 0 1 0 0 0-1 Na1 1 1.0 0.000 0.018 0.000 Na2 1 1.0 0.000 0.022 0.500 Na3 1 1.0 0.172 0.544 0.749 C 2 4.0 0.163 0.488 0.251 O1 3 2.0 0.123 0.255 0.314 O2 3 2.0 0.291 0.491 0.173 O3 3 2.0 0.079 0.676 0.255 Na C O ...................I NANO3 I----:----I----:----I----:----I----:----I NaNO3 Wyckoff, "Crystal Structure", Vol.2, P362 5.0708 5.0708 16.818 90.0 90.0 120.0 R-3C 5 1 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 Na 1 1.0 0.000 0.000 0.000 N 2 5.0 0.000 0.000 0.250 O 3 2.0 0.2401 0.000 0.250 Na N O ...................I KNO3 I----:----I----:----I----:----I----:----I KNO3 Wyckoff, Vol.2, P365 9.1709 6.4255 5.4175 90.0 90.0 90.0 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 K 1 2.0 0.416 0.750 0.25 N 2 4.0 0.75 -.083 0.25 O1 3 2.0 0.883 -.083 0.25 O2 3 2.0 0.686 -.083 0.444 K N O ...................I KNO3 I----:----I----:----I----:----I----:----I KNO3 Wyckoff, Vol.2, P362 5.423 5.423 19.277 90.0 90.0 120.0 R-3C 5 1 1 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 K 1 1.0 N 2 5.0 O1 3 2.0 O2 3 2.0 O3 3 2.0 K N O ...................I SPHALERITE I----:----I----:----I----:----I----:----I Sphalerite ZnS 5.41 5.41 5.41 F43m 23 0 1 1 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 000000 0 0 1-1 0 0 0-1 0 000000 0 0-1-1 0 0 0 1 0 000000 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 000000 0-1 0 0 0 1-1 0 0 000000 0 1 0 0 0-1-1 0 0 000000 0-1 0 0 0-1 1 0 0 000000 0 1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0-1 000000 0-1 0 1 0 0 0 0-1 000000 1 0 0 0 0 1 0 1 0 000000-1 0 0 0 0 1 0-1 0 000000-1 0 0 0 0-1 0 1 0 000000 1 0 0 0 0-1 0-1 0 000000 0 0 1 0 1 0 1 0 0 000000 0 0 1 0-1 0-1 0 0 000000 0 0-1 0 1 0-1 0 0 000000 0 0-1 0-1 0 1 0 0 Zn 1 2.0 0.0 0.0 0.0 S 2 2.0 0.25 0.25 0.25 Zn S ...................I SPHALE-(110) I----:----I----:----I----:----I----:----I Sphalerite ZnS 7.65 7.65 5.41 P1 0 1 8 8 Zn 1 2.0 0.25 0.0 0.25 Zn 1 2.0 0.75 0.0 0.25 Zn 1 2.0 0.0 0.25 0.75 Zn 1 2.0 0.5 0.25 0.75 Zn 1 2.0 0.25 0.5 0.25 Zn 1 2.0 0.75 0.5 0.25 Zn 1 2.0 0.0 0.75 0.75 Zn 1 2.0 0.5 0.75 0.75 S 2 2.0 0.0 0.0 0.0 S 2 2.0 0.5 0.0 0.0 S 2 2.0 0.0 0.5 0.0 S 2 2.0 0.5 0.5 0.0 S 2 2.0 0.25 0.25 0.5 S 2 2.0 0.75 0.25 0.5 S 2 2.0 0.25 0.75 0.5 S 2 2.0 0.75 0.75 0.5 Zn S ...................I A-NAOH I----:----I----:----I----:----I----:----I Alpha-NaOH Bmmb(Cmcm) 297K Neutron Z.Krist.125,332(1967) 3.3994 11.377 3.3994 90.0 90.0 90.0 Cmcm 7 1 2 1 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 121200 1 0 0 0 1 0 0 0 1 121212-1 0 0 0-1 0 0 0 1 121212-1 0 0 0 1 0 0 0-1 121200 1 0 0 0-1 0 0 0-1 Na 1 1.0 0.00 0.3361 0.25 H 2 1.0 0.00 0.0532 0.25 O 3 -2.0 0.00 0.1338 0.25 Na H O ...................I B-NAOH I----:----I----:----I----:----I----:----I Beta-NaOH (P21/m) 535K Neutron Acta Cryst.A38,470(1982) 3.435 3.445 6.080 90.0 109.9 90.0 P21/m 1 1 2 1 001200-1 0 0 0 1 0 0 0-1 Na 1 1.0 0.141 0.250 -0.179 H 2 1.0 0.462 0.250 0.389 O 3 -2.0 0.400 0.250 0.236 Na H O ...................I BRUCITE I----:----I----:----I----:----I----:----I Mg(OH)2 Neutron data N.Jahr.Minerall.Monatshefte p137(1967) 3.142 3.142 4.766 90.0 90.0 120.0 P3-m1 5 1 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 000000 1-1 0 0-1 0 0 0-1 000000-1 0 0-1 1 0 0 0-1 Mg 1 2.0 0.0000 0.0000 0.0000 H 2 1.0 0.333333 0.666667 0.4303 O 3 -2.0 0.333333 0.666667 0.2216 Mg H O ...................I HYDROTALCITE I----:----I----:----I----:----I----:----I Mg6Al2(OH)16.CO3.4H2O Bellotto et al.(1996) JPC 100 8527- 3.0460 3.0460 22.772 90.0 90.0 120.0 R-3M 5 1 3 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 000000-1 0 0-1 1 0 0 0-1 000000 1-1 0 0-1 0 0 0-1 MgA 1 2.0 0.0000 0.0000 0.0000 H 2 1.0 0.0000 0.0000 0.418 C 3 4.0 0.333333 0.666667 0.5 O1 4 -2.0 0.0000 0.0000 0.37634 O2 5 -2.0 0.1058 -0.1058 0.5 Mg H C O Q ...................I GIBBSITE I----:----I----:----I----:----I----:----I Al(OH)3 gibbsite:Z.Krystall.139,129(1974)J.CrystGrowth(2000) 8.684 5.078 9.736 90.0 94.54 90.0 P21/n 1 1 8 6 121212-1 0 0 0 1 0 0 0-1 Al 1 3.0 0.1679 0.5295 -0.0023 Al 1 3.0 0.3344 0.0236 -0.0024 H 2 1.0 0.077262 0.136549 0.874464 H 2 1.0 0.574642 0.552033 0.897494 H 2 1.0 0.494353 0.110970 0.795476 H 2 1.0 0.951158 0.814745 0.886939 H 2 1.0 0.295768 0.716748 0.794078 H 2 1.0 0.805904 0.161311 0.797539 O 3 -2.0 0.1779 0.2183 -0.1115 O 3 -2.0 0.6692 0.6558 -0.1023 O 3 -2.0 0.4984 0.1315 -0.1044 O 3 -2.0 -0.0205 0.6293 -0.1068 O 3 -2.0 0.2971 0.7178 -0.1052 O 3 -2.0 0.8194 0.1491 -0.1015 Al H O ...................I GIBBSITE I----:----I----:----I----:----I----:----I Al(OH)3 X-ray data Z.Krystall., 139, 129 (1974) 8.684 5.078 9.736 90.0 94.54 90.0 P21/n 1 1 8 6 121212-1 0 0 0 1 0 0 0-1 Al 1 3.0 0.1679 0.5295 -0.0023 Al 1 3.0 0.3344 0.0236 -0.0024 H 2 1.0 0.101 0.152 -0.124 H 2 1.0 0.595 0.573 -0.098 H 2 1.0 0.503 0.137 -0.190 H 2 1.0 -0.029 0.801 -0.107 H 2 1.0 0.293 0.724 -0.196 H 2 1.0 0.815 0.160 -0.190 O 3 -2.0 0.1779 0.2183 -0.1115 O 3 -2.0 0.6692 0.6558 -0.1023 O 3 -2.0 0.4984 0.1315 -0.1044 O 3 -2.0 -0.0205 0.6293 -0.1068 O 3 -2.0 0.2971 0.7178 -0.1052 O 3 -2.0 0.8194 0.1491 -0.1015 Al H O ...................I DIASPORE I----:----I----:----I----:----I----:----I AlO(OH) X-ray data Z.Krystall., 139, 129 (1974) 4.4007 9.4253 2.8452 90.0 90.0 90.0 Pbnm 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Al 1 +3.0 0.04472 -.14450 -.25 H 2 +1.0 0.4095 0.0876 -.25 O 3 -2.0 0.71234 0.19892 -.25 O 3 -2.0 0.19714 0.05338 -.25 Al H O ...................I d-AlOOH I----:----I----:----I----:----I----:----I delta-AlOOH 49.3GPa X-ray data Am.Min 92 1640-1644 (2007) 4.020 8.896 2.6653 90.0 90.00 90.0 P21/n 1 1 8 6 121212-1 0 0 0 1 0 0 0-1 Al 1 3.0 0.1679 0.5295 -0.0023 Al 1 3.0 0.3344 0.0236 -0.0024 H 2 1.0 0.101 0.152 -0.124 H 2 1.0 0.595 0.573 -0.098 H 2 1.0 0.503 0.137 -0.190 H 2 1.0 -0.029 0.801 -0.107 H 2 1.0 0.293 0.724 -0.196 H 2 1.0 0.815 0.160 -0.190 O 3 -2.0 0.1779 0.2183 -0.1115 O 3 -2.0 0.6692 0.6558 -0.1023 O 3 -2.0 0.4984 0.1315 -0.1044 O 3 -2.0 -0.0205 0.6293 -0.1068 O 3 -2.0 0.2971 0.7178 -0.1052 O 3 -2.0 0.8194 0.1491 -0.1015 Al H O ...................I I-ICE I----:----I----:----I----:----I----:----I Normal Ice 4.5227 4.5227 7.3671 90.0 90.0 120.0 P6/mmc 11 1 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 000012 0 1 0 1 0 0 0 0 1 000012-1 0 0-1 1 0 0 0 1 000012 1-1 0 0-1 0 0 0 1 H 1 1.0 0.3333333 0.6666667 0.25 H 1 1.0 0.5 0.5 0.00 O 2 2.0 0.3333333 0.6666667 0.0625 H O ...................I ICE I----:----I----:----I----:----I----:----I Normal Ice 4.5227 4.5227 7.3671 90.0 90.0 120.0 P6/mmc 11 1 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 000012 0 1 0 1 0 0 0 0 1 000012-1 0 0-1 1 0 0 0 1 000012 1-1 0 0-1 0 0 0 1 H 1 1.0 0.3333333 0.6666667 0.20 H 1 1.0 0.50 0.55 0.05 O 2 2.0 0.3333333 0.6666667 0.0625 H O ...................I ICE-II I----:----I----:----I----:----I----:----I Ice-II (ordered) 213K 0.3GPa (J.C.P.55,1934(1971) Neutron 12.98275 12.98275 6.2530 90.0 90.0 120.0 R-3 2 1 4 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 H 1 1.0 0.2165 0.1085 0.5119 H 1 1.0 0.1531 0.1983 -0.0040 H 1 1.0 0.3051 0.0661 0.4369 H 1 1.0 0.2225 0.2171 0.2007 O 2 2.0 0.2215 0.1972 0.0501 O 2 2.0 -0.0455 0.1864 0.5253 H O ...................I ICE-VI X I----:----I----:----I----:----I----:----I Ice-VI H-disorder 273K 0.626GPa Science.150.205(1965) X-ray 6.27 6.27 5.79 90.0 90.0 90.0 P42/nmc 15 0 4 2 000000-1 0 0 0-1 0 0 0 1 121212 0-1 0 1 0 0 0 0 1 121212 0 1 0-1 0 0 0 0 1 121212-1 0 0 0 1 0 0 0-1 121212 1 0 0 0-1 0 0 0-1 000000 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 121212-1 0 0 0-1 0 0 0-1 121212 1 0 0 0 1 0 0 0-1 000000 0 1 0-1 0 0 0 0-1 000000 0-1 0 1 0 0 0 0-1 000000 1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 121212 0-1 0-1 0 0 0 0 1 121212 0 1 0 1 0 0 0 0 1 H 1 1.0 0.000 0.000 0.000 H 1 1.0 0.000 0.000 0.000 H 1 1.0 0.000 0.000 0.000 H 1 1.0 0.000 0.000 0.000 O 2 2.0 0.000 0.276 0.382 O 2 2.0 0.000 0.000 0.000 H O ...................I ICE-VII I----:----I----:----I----:----I----:----I Ice-VII H-disorder 295K 2.6GPa(JCP.83.329(1985) D2O neutron 3.3501 3.3501 3.3501 90.0 90.0 90.0 PN3M 0 0 4 2 H 1 1.0 0.250 0.750 0.750 H 1 1.0 0.250 0.250 0.250 H 1 1.0 0.750 0.750 0.250 H 1 1.0 0.750 0.250 0.750 O 2 2.0 0.00 0.00 0.00 O 2 2.0 0.50 0.50 0.50 H O ...................I ICE-VIII I----:----I----:----I----:----I----:----I Ice-VIII H-order 223K 2.5GPa Proc.Natn.Acad.Sci.USA,55 3.30 3.30 3.30 90.0 90.0 90.0 PN3M 0 0 4 2 H 1 1.0 0.17 0.17 0.17 H 1 1.0 0.83 0.83 0.17 H 1 1.0 0.67 0.33 0.67 H 1 1.0 0.33 0.67 0.67 O 2 2.0 0.0 0.0 0.0 O 2 2.0 0.50 0.50 0.50 H O ...................I ICE-IX I----:----I----:----I----:----I----:----I Ice-IX (ordered) 110K 0.3GPa 6.73 6.73 6.83 90.0 90.0 90.0 P41212 7 0 3 2 000012-1 0 0 0-1 0 0 0 1 121214 0-1 0 1 0 0 0 0 1 121234 0 1 0-1 0 0 0 0 1 121214-1 0 0 0 1 0 0 0-1 121234 1 0 0 0-1 0 0 0-1 000000 0 1 0 1 0 0 0 0-1 000012 0-1 0-1 0 0 0 0-1 H 1 1.0 -0.012 0.322 0.214 H 1 1.0 0.114 0.158 0.297 H 1 1.0 0.300 0.360 0.106 O 2 2.0 0.1094 0.3012 0.2859 O 2 2.0 0.3927 0.3927 0.000 H O ...................I ICE-XI I----:----I----:----I----:----I----:----I ICE-XI (at 10K; Howe & Whitworth, 1989) 4.5026 7.7803 7.2884 90.0 90.0 90.0 CMC21 3 0 3 2 000000-1 0 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 1 0 0 0-1 0 0 0 1 H1 1 1.0 0.0000 0.6636 0.1963 H2 1 1.0 0.0000 0.5363 0.0183 H3 1 1.0 0.6766 -.2252 -.0183 O1 2 2.0 0.0000 0.6648 0.0631 O2 2 2.0 0.5000 0.8255 -.0631 H O ...................I ICE-XI-OQ I----:----I----:----I----:----I----:----I ICE-XI (at 10K; Howe & Whitworth, 1989) 4.5026 7.7803 7.2884 90.0 90.0 90.0 CMC21 3 0 3 2 000000-1 0 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 1 0 0 0-1 0 0 0 1 H1 1 1.0 0.0000 0.6636 0.1963 H2 1 1.0 0.0000 0.5363 0.0183 H3 1 1.0 0.6766 -.2252 -.0183 O1 2 2.0 0.0000 0.6648 0.0631 O2 3 2.0 0.5000 0.8255 -.0631 H O Q ...................I ICE-XI-OQ123 I----:----I----:----I----:----I----:----I ICE-XI (at 10K; Howe & Whitworth, 1989) 4.5026 7.7803 7.2884 90.0 90.0 90.0 CMC21 3 0 3 2 000000-1 0 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 1 0 0 0-1 0 0 0 1 H1 1 1.0 0.0000 0.6636 0.1963 H2 2 1.0 0.0000 0.5363 0.0183 H3 3 1.0 0.6766 -.2252 -.0183 O1 4 2.0 0.0000 0.6648 0.0631 O2 5 2.0 0.5000 0.8255 -.0631 H J L O Q ...................I CLATHRATE ICE-2 I----:----I----:----I----:----I----:----I Clathrate Ice-2 (-20C) 17.21 17.21 17.21 90.00 90.00 90.00 FD-3M 23 1 6 3 341412-1 0 0 0-1 0 0 0 1 141234-1 0 0 0 1 0 0 0-1 123414 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 123414 0 0 1-1 0 0 0-1 0 341412 0 0-1-1 0 0 0 1 0 141234 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 141234 0-1 0 0 0 1-1 0 0 123414 0 1 0 0 0-1-1 0 0 341412 0-1 0 0 0-1 1 0 0 341412 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 141234 0 1 0-1 0 0 0 0 1 123414 0-1 0 1 0 0 0 0 1 341412 1 0 0 0 0 1 0-1 0 123414-1 0 0 0 0 1 0 1 0 000000-1 0 0 0 0-1 0-1 0 141234 1 0 0 0 0-1 0 1 0 341412 0 0 1 0 1 0-1 0 0 141234 0 0 1 0-1 0 1 0 0 123414 0 0-1 0 1 0 1 0 0 000000 0 0-1 0-1 0-1 0 0 H1 1 1.0 -.185 -.185 -.185 H2 1 1.0 -.158 -.158 -.158 H3 1 1.0 -.205 -.205 -.271 H4 1 1.0 -.195 -.195 -.316 H5 1 1.0 -.149 -.149 -.370 H6 1 1.0 -.149 -.034 .153 O1 2 2.0 -.125 -.125 -.125 O2 2 2.0 -.21728 -.21728 -.21728 O3 2 2.0 -.18244 -.18244 -.36987 H O ...................I CLATH-2A I----:----I----:----I----:----I----:----I Clathrate Ice-2 with Ar (-20C) 17.21 17.21 17.21 90.00 90.00 90.00 FD-3M 23 1 7 3 341412-1 0 0 0-1 0 0 0 1 141234-1 0 0 0 1 0 0 0-1 123414 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 123414 0 0 1-1 0 0 0-1 0 341412 0 0-1-1 0 0 0 1 0 141234 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 141234 0-1 0 0 0 1-1 0 0 123414 0 1 0 0 0-1-1 0 0 341412 0-1 0 0 0-1 1 0 0 341412 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 141234 0 1 0-1 0 0 0 0 1 123414 0-1 0 1 0 0 0 0 1 341412 1 0 0 0 0 1 0-1 0 123414-1 0 0 0 0 1 0 1 0 000000-1 0 0 0 0-1 0-1 0 141234 1 0 0 0 0-1 0 1 0 341412 0 0 1 0 1 0-1 0 0 141234 0 0 1 0-1 0 1 0 0 123414 0 0-1 0 1 0 1 0 0 000000 0 0-1 0-1 0-1 0 0 H1 1 1.0 -.185 -.185 -.185 H2 1 1.0 -.158 -.158 -.158 H3 1 1.0 -.205 -.205 -.271 H4 1 1.0 -.195 -.195 -.316 H5 1 1.0 -.149 -.149 -.370 H6 1 1.0 -.149 -.034 .153 Ar 3 0.0 0.0 0.0 0.0 O1 2 2.0 -.125 -.125 -.125 O2 2 2.0 -.21728 -.21728 -.21728 O3 2 2.0 -.18244 -.18244 -.36987 H O Ar ...................I CLATHRATE-2 I----:----I----:----I----:----I----:----I Clathrate Type2 ( Empty Lattice ) 17.21 17.21 17.21 90.00 90.00 90.00 F1 0 0 68 34 H1 1 1.0 0.81500 0.81500 0.81500 H1 1 1.0 0.93500 0.43500 0.31500 H1 1 1.0 0.43500 0.31500 0.93500 H1 1 1.0 0.31500 0.93500 0.43500 H1 1 1.0 0.56500 0.06500 0.68500 H1 1 1.0 0.18500 0.18500 0.18500 H1 1 1.0 0.06500 0.68500 0.56500 H1 1 1.0 0.68500 0.56500 0.06500 H3 1 1.0 0.79500 0.79500 0.72900 H3 1 1.0 0.95500 0.45500 0.22900 H3 1 1.0 0.45500 0.29500 0.02100 H3 1 1.0 0.29500 0.95500 0.52100 H3 1 1.0 0.72900 0.79500 0.79500 H3 1 1.0 0.22900 0.95500 0.45500 H3 1 1.0 0.02100 0.45500 0.29500 H3 1 1.0 0.52100 0.29500 0.95500 H3 1 1.0 0.79500 0.72900 0.79500 H3 1 1.0 0.45500 0.22900 0.95500 H3 1 1.0 0.29500 0.02100 0.45500 H3 1 1.0 0.95500 0.52100 0.29500 H3 1 1.0 0.54500 0.04500 0.77100 H3 1 1.0 0.20500 0.20500 0.27100 H3 1 1.0 0.04500 0.70500 0.47900 H3 1 1.0 0.70500 0.54500 0.97900 H3 1 1.0 0.54500 0.97900 0.70500 H3 1 1.0 0.70500 0.47900 0.04500 H3 1 1.0 0.20500 0.27100 0.20500 H3 1 1.0 0.04500 0.77100 0.54500 H3 1 1.0 0.47900 0.04500 0.70500 H3 1 1.0 0.97900 0.70500 0.54500 H3 1 1.0 0.77100 0.54500 0.04500 H3 1 1.0 0.27100 0.20500 0.20500 H5 1 1.0 0.85100 0.85100 0.63000 H5 1 1.0 0.39900 0.35100 0.12000 H5 1 1.0 0.63000 0.85100 0.85100 H5 1 1.0 0.12000 0.39900 0.35100 H5 1 1.0 0.85100 0.63000 0.85100 H5 1 1.0 0.35100 0.12000 0.39900 H5 1 1.0 0.60100 0.10100 0.87000 H5 1 1.0 0.10100 0.64900 0.38000 H5 1 1.0 0.60100 0.88000 0.64900 H5 1 1.0 0.14900 0.37000 0.14900 H5 1 1.0 0.38000 0.10100 0.64900 H5 1 1.0 0.87000 0.60100 0.10100 H6 1 1.0 0.85100 0.96600 0.15300 H6 1 1.0 0.89900 0.28400 0.65300 H6 1 1.0 0.39900 0.46600 0.59700 H6 1 1.0 0.35100 0.78400 0.09700 H6 1 1.0 0.15300 0.85100 0.96600 H6 1 1.0 0.65300 0.89900 0.28400 H6 1 1.0 0.59700 0.39900 0.46600 H6 1 1.0 0.09700 0.35100 0.78400 H6 1 1.0 0.96600 0.15300 0.85100 H6 1 1.0 0.28400 0.65300 0.89900 H6 1 1.0 0.46600 0.59700 0.39900 H6 1 1.0 0.78400 0.09700 0.35100 H6 1 1.0 0.14900 0.03400 0.84700 H6 1 1.0 0.10100 0.71600 0.34700 H6 1 1.0 0.60100 0.53400 0.40300 H6 1 1.0 0.64900 0.21600 0.90300 H6 1 1.0 0.84700 0.14900 0.03400 H6 1 1.0 0.34700 0.10100 0.71600 H6 1 1.0 0.40300 0.60100 0.53400 H6 1 1.0 0.90300 0.64900 0.21600 H6 1 1.0 0.03400 0.84700 0.14900 H6 1 1.0 0.71600 0.34700 0.10100 H6 1 1.0 0.53400 0.40300 0.60100 H6 1 1.0 0.21600 0.90300 0.64900 O1 2 2.0 0.87500 0.87500 0.87500 O1 2 2.0 0.62500 0.12500 0.62500 O2 2 2.0 0.78272 0.78272 0.78272 O2 2 2.0 0.96728 0.46728 0.28272 O2 2 2.0 0.46728 0.28272 0.96728 O2 2 2.0 0.28272 0.96728 0.46728 O2 2 2.0 0.53272 0.03272 0.71728 O2 2 2.0 0.21728 0.21728 0.21728 O2 2 2.0 0.03272 0.71728 0.53272 O2 2 2.0 0.71728 0.53272 0.03272 O3 2 2.0 0.81756 0.81756 0.63013 O3 2 2.0 0.93244 0.43244 0.13013 O3 2 2.0 0.43244 0.31756 0.11987 O3 2 2.0 0.31756 0.93244 0.61987 O3 2 2.0 0.63013 0.81756 0.81756 O3 2 2.0 0.13013 0.93244 0.43244 O3 2 2.0 0.11987 0.43244 0.31756 O3 2 2.0 0.61987 0.31756 0.93244 O3 2 2.0 0.81756 0.63013 0.81756 O3 2 2.0 0.43244 0.13013 0.93244 O3 2 2.0 0.31756 0.11987 0.43244 O3 2 2.0 0.93244 0.61987 0.31756 O3 2 2.0 0.56756 0.06756 0.86987 O3 2 2.0 0.18244 0.18244 0.36987 O3 2 2.0 0.06756 0.68244 0.38013 O3 2 2.0 0.68244 0.56756 0.88013 O3 2 2.0 0.56756 0.88013 0.68244 O3 2 2.0 0.68244 0.38013 0.06756 O3 2 2.0 0.18244 0.36987 0.18244 O3 2 2.0 0.06756 0.86987 0.56756 O3 2 2.0 0.38013 0.06756 0.68244 O3 2 2.0 0.88013 0.68244 0.56756 O3 2 2.0 0.86987 0.56756 0.06756 O3 2 2.0 0.36987 0.18244 0.18244 H O ...................I CLATHRATE2 I----:----I----:----I----:----I----:----I Clathrate Type2 ( Empty Lattice ; Dummy X,XX ) 17.21 17.21 17.21 90.00 90.00 90.00 F1 0 0 70 34 H1 1 1.0 0.81500 0.81500 0.81500 H1 1 1.0 0.93500 0.43500 0.31500 H1 1 1.0 0.43500 0.31500 0.93500 H1 1 1.0 0.31500 0.93500 0.43500 H1 1 1.0 0.56500 0.06500 0.68500 H1 1 1.0 0.18500 0.18500 0.18500 H1 1 1.0 0.06500 0.68500 0.56500 H1 1 1.0 0.68500 0.56500 0.06500 H3 1 1.0 0.79500 0.79500 0.72900 H3 1 1.0 0.95500 0.45500 0.22900 H3 1 1.0 0.45500 0.29500 0.02100 H3 1 1.0 0.29500 0.95500 0.52100 H3 1 1.0 0.72900 0.79500 0.79500 H3 1 1.0 0.22900 0.95500 0.45500 H3 1 1.0 0.02100 0.45500 0.29500 H3 1 1.0 0.52100 0.29500 0.95500 H3 1 1.0 0.79500 0.72900 0.79500 H3 1 1.0 0.45500 0.22900 0.95500 H3 1 1.0 0.29500 0.02100 0.45500 H3 1 1.0 0.95500 0.52100 0.29500 H3 1 1.0 0.54500 0.04500 0.77100 H3 1 1.0 0.20500 0.20500 0.27100 H3 1 1.0 0.04500 0.70500 0.47900 H3 1 1.0 0.70500 0.54500 0.97900 H3 1 1.0 0.54500 0.97900 0.70500 H3 1 1.0 0.70500 0.47900 0.04500 H3 1 1.0 0.20500 0.27100 0.20500 H3 1 1.0 0.04500 0.77100 0.54500 H3 1 1.0 0.47900 0.04500 0.70500 H3 1 1.0 0.97900 0.70500 0.54500 H3 1 1.0 0.77100 0.54500 0.04500 H3 1 1.0 0.27100 0.20500 0.20500 H5 1 1.0 0.85100 0.85100 0.63000 H5 1 1.0 0.39900 0.35100 0.12000 H5 1 1.0 0.63000 0.85100 0.85100 H5 1 1.0 0.12000 0.39900 0.35100 H5 1 1.0 0.85100 0.63000 0.85100 H5 1 1.0 0.35100 0.12000 0.39900 H5 1 1.0 0.60100 0.10100 0.87000 H5 1 1.0 0.10100 0.64900 0.38000 H5 1 1.0 0.60100 0.88000 0.64900 H5 1 1.0 0.14900 0.37000 0.14900 H5 1 1.0 0.38000 0.10100 0.64900 H5 1 1.0 0.87000 0.60100 0.10100 H6 1 1.0 0.85100 0.96600 0.15300 H6 1 1.0 0.89900 0.28400 0.65300 H6 1 1.0 0.39900 0.46600 0.59700 H6 1 1.0 0.35100 0.78400 0.09700 H6 1 1.0 0.15300 0.85100 0.96600 H6 1 1.0 0.65300 0.89900 0.28400 H6 1 1.0 0.59700 0.39900 0.46600 H6 1 1.0 0.09700 0.35100 0.78400 H6 1 1.0 0.96600 0.15300 0.85100 H6 1 1.0 0.28400 0.65300 0.89900 H6 1 1.0 0.46600 0.59700 0.39900 H6 1 1.0 0.78400 0.09700 0.35100 H6 1 1.0 0.14900 0.03400 0.84700 H6 1 1.0 0.10100 0.71600 0.34700 H6 1 1.0 0.60100 0.53400 0.40300 H6 1 1.0 0.64900 0.21600 0.90300 H6 1 1.0 0.84700 0.14900 0.03400 H6 1 1.0 0.34700 0.10100 0.71600 H6 1 1.0 0.40300 0.60100 0.53400 H6 1 1.0 0.90300 0.64900 0.21600 H6 1 1.0 0.03400 0.84700 0.14900 H6 1 1.0 0.71600 0.34700 0.10100 H6 1 1.0 0.53400 0.40300 0.60100 H6 1 1.0 0.21600 0.90300 0.64900 X 3 0.0 0.0 0.0 0.0 XX 4 0.0 0.375 0.375 0.375 O1 2 2.0 0.87500 0.87500 0.87500 O1 2 2.0 0.62500 0.12500 0.62500 O2 2 2.0 0.78272 0.78272 0.78272 O2 2 2.0 0.96728 0.46728 0.28272 O2 2 2.0 0.46728 0.28272 0.96728 O2 2 2.0 0.28272 0.96728 0.46728 O2 2 2.0 0.53272 0.03272 0.71728 O2 2 2.0 0.21728 0.21728 0.21728 O2 2 2.0 0.03272 0.71728 0.53272 O2 2 2.0 0.71728 0.53272 0.03272 O3 2 2.0 0.81756 0.81756 0.63013 O3 2 2.0 0.93244 0.43244 0.13013 O3 2 2.0 0.43244 0.31756 0.11987 O3 2 2.0 0.31756 0.93244 0.61987 O3 2 2.0 0.63013 0.81756 0.81756 O3 2 2.0 0.13013 0.93244 0.43244 O3 2 2.0 0.11987 0.43244 0.31756 O3 2 2.0 0.61987 0.31756 0.93244 O3 2 2.0 0.81756 0.63013 0.81756 O3 2 2.0 0.43244 0.13013 0.93244 O3 2 2.0 0.31756 0.11987 0.43244 O3 2 2.0 0.93244 0.61987 0.31756 O3 2 2.0 0.56756 0.06756 0.86987 O3 2 2.0 0.18244 0.18244 0.36987 O3 2 2.0 0.06756 0.68244 0.38013 O3 2 2.0 0.68244 0.56756 0.88013 O3 2 2.0 0.56756 0.88013 0.68244 O3 2 2.0 0.68244 0.38013 0.06756 O3 2 2.0 0.18244 0.36987 0.18244 O3 2 2.0 0.06756 0.86987 0.56756 O3 2 2.0 0.38013 0.06756 0.68244 O3 2 2.0 0.88013 0.68244 0.56756 O3 2 2.0 0.86987 0.56756 0.06756 O3 2 2.0 0.36987 0.18244 0.18244 H O X XX ...................I CLATHRATE2' I----:----I----:----I----:----I----:----I Clathrate Type2 ( Empty Lattice ; Dummy X,XX ) 17.21 17.21 17.21 90.00 90.00 90.00 F1 0 0 68 34 H1 1 1.0 0.81500 0.81500 0.81500 H1 1 1.0 0.93500 0.43500 0.31500 H1 1 1.0 0.43500 0.31500 0.93500 H1 1 1.0 0.31500 0.93500 0.43500 H1 1 1.0 0.56500 0.06500 0.68500 H1 1 1.0 0.18500 0.18500 0.18500 H1 1 1.0 0.06500 0.68500 0.56500 H1 1 1.0 0.68500 0.56500 0.06500 H3 1 1.0 0.79500 0.79500 0.72900 H3 1 1.0 0.95500 0.45500 0.22900 H3 1 1.0 0.45500 0.29500 0.02100 H3 1 1.0 0.29500 0.95500 0.52100 H3 1 1.0 0.72900 0.79500 0.79500 H3 1 1.0 0.22900 0.95500 0.45500 H3 1 1.0 0.02100 0.45500 0.29500 H3 1 1.0 0.52100 0.29500 0.95500 H3 1 1.0 0.79500 0.72900 0.79500 H3 1 1.0 0.45500 0.22900 0.95500 H3 1 1.0 0.29500 0.02100 0.45500 H3 1 1.0 0.95500 0.52100 0.29500 H3 1 1.0 0.54500 0.04500 0.77100 H3 1 1.0 0.20500 0.20500 0.27100 H3 1 1.0 0.04500 0.70500 0.47900 H3 1 1.0 0.70500 0.54500 0.97900 H3 1 1.0 0.54500 0.97900 0.70500 H3 1 1.0 0.70500 0.47900 0.04500 H3 1 1.0 0.20500 0.27100 0.20500 H3 1 1.0 0.04500 0.77100 0.54500 H3 1 1.0 0.47900 0.04500 0.70500 H3 1 1.0 0.97900 0.70500 0.54500 H3 1 1.0 0.77100 0.54500 0.04500 H3 1 1.0 0.27100 0.20500 0.20500 H5 1 1.0 0.85100 0.85100 0.63000 H5 1 1.0 0.39900 0.35100 0.12000 H5 1 1.0 0.63000 0.85100 0.85100 H5 1 1.0 0.12000 0.39900 0.35100 H5 1 1.0 0.85100 0.63000 0.85100 H5 1 1.0 0.35100 0.12000 0.39900 H5 1 1.0 0.60100 0.10100 0.87000 H5 1 1.0 0.10100 0.64900 0.38000 H5 1 1.0 0.60100 0.88000 0.64900 H5 1 1.0 0.14900 0.37000 0.14900 H5 1 1.0 0.38000 0.10100 0.64900 H5 1 1.0 0.87000 0.60100 0.10100 H6 1 1.0 0.85100 0.96600 0.15300 H6 1 1.0 0.89900 0.28400 0.65300 H6 1 1.0 0.39900 0.46600 0.59700 H6 1 1.0 0.35100 0.78400 0.09700 H6 1 1.0 0.15300 0.85100 0.96600 H6 1 1.0 0.65300 0.89900 0.28400 H6 1 1.0 0.59700 0.39900 0.46600 H6 1 1.0 0.09700 0.35100 0.78400 H6 1 1.0 0.96600 0.15300 0.85100 H6 1 1.0 0.28400 0.65300 0.89900 H6 1 1.0 0.46600 0.59700 0.39900 H6 1 1.0 0.78400 0.09700 0.35100 H6 1 1.0 0.14900 0.03400 0.84700 H6 1 1.0 0.10100 0.71600 0.34700 H6 1 1.0 0.60100 0.53400 0.40300 H6 1 1.0 0.64900 0.21600 0.90300 H6 1 1.0 0.84700 0.14900 0.03400 H6 1 1.0 0.34700 0.10100 0.71600 H6 1 1.0 0.40300 0.60100 0.53400 H6 1 1.0 0.90300 0.64900 0.21600 H6 1 1.0 0.03400 0.84700 0.14900 H6 1 1.0 0.71600 0.34700 0.10100 H6 1 1.0 0.53400 0.40300 0.60100 H6 1 1.0 0.21600 0.90300 0.64900 O1 2 2.0 0.87500 0.87500 0.87500 O1 2 2.0 0.62500 0.12500 0.62500 O2 2 2.0 0.78272 0.78272 0.78272 O2 2 2.0 0.96728 0.46728 0.28272 O2 2 2.0 0.46728 0.28272 0.96728 O2 2 2.0 0.28272 0.96728 0.46728 O2 2 2.0 0.53272 0.03272 0.71728 O2 2 2.0 0.21728 0.21728 0.21728 O2 2 2.0 0.03272 0.71728 0.53272 O2 2 2.0 0.71728 0.53272 0.03272 O3 2 2.0 0.81756 0.81756 0.63013 O3 2 2.0 0.93244 0.43244 0.13013 O3 2 2.0 0.43244 0.31756 0.11987 O3 2 2.0 0.31756 0.93244 0.61987 O3 2 2.0 0.63013 0.81756 0.81756 O3 2 2.0 0.13013 0.93244 0.43244 O3 2 2.0 0.11987 0.43244 0.31756 O3 2 2.0 0.61987 0.31756 0.93244 O3 2 2.0 0.81756 0.63013 0.81756 O3 2 2.0 0.43244 0.13013 0.93244 O3 2 2.0 0.31756 0.11987 0.43244 O3 2 2.0 0.93244 0.61987 0.31756 O3 2 2.0 0.56756 0.06756 0.86987 O3 2 2.0 0.18244 0.18244 0.36987 O3 2 2.0 0.06756 0.68244 0.38013 O3 2 2.0 0.68244 0.56756 0.88013 O3 2 2.0 0.56756 0.88013 0.68244 O3 2 2.0 0.68244 0.38013 0.06756 O3 2 2.0 0.18244 0.36987 0.18244 O3 2 2.0 0.06756 0.86987 0.56756 O3 2 2.0 0.38013 0.06756 0.68244 O3 2 2.0 0.88013 0.68244 0.56756 O3 2 2.0 0.86987 0.56756 0.06756 O3 2 2.0 0.36987 0.18244 0.18244 H O ...................I CLATH2-AR1 I----:----I----:----I----:----I----:----I Clathrate Type2 ( Ar ; 8/24 = 1/3 ) 17.21 17.21 17.21 90.00 90.00 90.00 F1 0 0 74 34 H1 1 1.0 0.81500 0.81500 0.81500 H1 1 1.0 0.93500 0.43500 0.31500 H1 1 1.0 0.43500 0.31500 0.93500 H1 1 1.0 0.31500 0.93500 0.43500 H1 1 1.0 0.56500 0.06500 0.68500 H1 1 1.0 0.18500 0.18500 0.18500 H1 1 1.0 0.06500 0.68500 0.56500 H1 1 1.0 0.68500 0.56500 0.06500 H3 1 1.0 0.79500 0.79500 0.72900 H3 1 1.0 0.95500 0.45500 0.22900 H3 1 1.0 0.45500 0.29500 0.02100 H3 1 1.0 0.29500 0.95500 0.52100 H3 1 1.0 0.72900 0.79500 0.79500 H3 1 1.0 0.22900 0.95500 0.45500 H3 1 1.0 0.02100 0.45500 0.29500 H3 1 1.0 0.52100 0.29500 0.95500 H3 1 1.0 0.79500 0.72900 0.79500 H3 1 1.0 0.45500 0.22900 0.95500 H3 1 1.0 0.29500 0.02100 0.45500 H3 1 1.0 0.95500 0.52100 0.29500 H3 1 1.0 0.54500 0.04500 0.77100 H3 1 1.0 0.20500 0.20500 0.27100 H3 1 1.0 0.04500 0.70500 0.47900 H3 1 1.0 0.70500 0.54500 0.97900 H3 1 1.0 0.54500 0.97900 0.70500 H3 1 1.0 0.70500 0.47900 0.04500 H3 1 1.0 0.20500 0.27100 0.20500 H3 1 1.0 0.04500 0.77100 0.54500 H3 1 1.0 0.47900 0.04500 0.70500 H3 1 1.0 0.97900 0.70500 0.54500 H3 1 1.0 0.77100 0.54500 0.04500 H3 1 1.0 0.27100 0.20500 0.20500 H5 1 1.0 0.85100 0.85100 0.63000 H5 1 1.0 0.39900 0.35100 0.12000 H5 1 1.0 0.63000 0.85100 0.85100 H5 1 1.0 0.12000 0.39900 0.35100 H5 1 1.0 0.85100 0.63000 0.85100 H5 1 1.0 0.35100 0.12000 0.39900 H5 1 1.0 0.60100 0.10100 0.87000 H5 1 1.0 0.10100 0.64900 0.38000 H5 1 1.0 0.60100 0.88000 0.64900 H5 1 1.0 0.14900 0.37000 0.14900 H5 1 1.0 0.38000 0.10100 0.64900 H5 1 1.0 0.87000 0.60100 0.10100 H6 1 1.0 0.85100 0.96600 0.15300 H6 1 1.0 0.89900 0.28400 0.65300 H6 1 1.0 0.39900 0.46600 0.59700 H6 1 1.0 0.35100 0.78400 0.09700 H6 1 1.0 0.15300 0.85100 0.96600 H6 1 1.0 0.65300 0.89900 0.28400 H6 1 1.0 0.59700 0.39900 0.46600 H6 1 1.0 0.09700 0.35100 0.78400 H6 1 1.0 0.96600 0.15300 0.85100 H6 1 1.0 0.28400 0.65300 0.89900 H6 1 1.0 0.46600 0.59700 0.39900 H6 1 1.0 0.78400 0.09700 0.35100 H6 1 1.0 0.14900 0.03400 0.84700 H6 1 1.0 0.10100 0.71600 0.34700 H6 1 1.0 0.60100 0.53400 0.40300 H6 1 1.0 0.64900 0.21600 0.90300 H6 1 1.0 0.84700 0.14900 0.03400 H6 1 1.0 0.34700 0.10100 0.71600 H6 1 1.0 0.40300 0.60100 0.53400 H6 1 1.0 0.90300 0.64900 0.21600 H6 1 1.0 0.03400 0.84700 0.14900 H6 1 1.0 0.71600 0.34700 0.10100 H6 1 1.0 0.53400 0.40300 0.60100 H6 1 1.0 0.21600 0.90300 0.64900 Ar1 3 0.0 0.0 0.0 0.0 Ar1 3 0.0 0.75 0.25 0.5 Ar1 3 0.0 0.25 0.5 0.75 Ar1 3 0.0 0.5 0.75 0.25 Ar2 3 0.0 0.375 0.375 0.375 Ar2 3 0.0 0.125 0.625 0.125 O1 2 2.0 0.87500 0.87500 0.87500 O1 2 2.0 0.62500 0.12500 0.62500 O2 2 2.0 0.78272 0.78272 0.78272 O2 2 2.0 0.96728 0.46728 0.28272 O2 2 2.0 0.46728 0.28272 0.96728 O2 2 2.0 0.28272 0.96728 0.46728 O2 2 2.0 0.53272 0.03272 0.71728 O2 2 2.0 0.21728 0.21728 0.21728 O2 2 2.0 0.03272 0.71728 0.53272 O2 2 2.0 0.71728 0.53272 0.03272 O3 2 2.0 0.81756 0.81756 0.63013 O3 2 2.0 0.93244 0.43244 0.13013 O3 2 2.0 0.43244 0.31756 0.11987 O3 2 2.0 0.31756 0.93244 0.61987 O3 2 2.0 0.63013 0.81756 0.81756 O3 2 2.0 0.13013 0.93244 0.43244 O3 2 2.0 0.11987 0.43244 0.31756 O3 2 2.0 0.61987 0.31756 0.93244 O3 2 2.0 0.81756 0.63013 0.81756 O3 2 2.0 0.43244 0.13013 0.93244 O3 2 2.0 0.31756 0.11987 0.43244 O3 2 2.0 0.93244 0.61987 0.31756 O3 2 2.0 0.56756 0.06756 0.86987 O3 2 2.0 0.18244 0.18244 0.36987 O3 2 2.0 0.06756 0.68244 0.38013 O3 2 2.0 0.68244 0.56756 0.88013 O3 2 2.0 0.56756 0.88013 0.68244 O3 2 2.0 0.68244 0.38013 0.06756 O3 2 2.0 0.18244 0.36987 0.18244 O3 2 2.0 0.06756 0.86987 0.56756 O3 2 2.0 0.38013 0.06756 0.68244 O3 2 2.0 0.88013 0.68244 0.56756 O3 2 2.0 0.86987 0.56756 0.06756 O3 2 2.0 0.36987 0.18244 0.18244 H O Ar ...................I MH3 I----:----I----:----I----:----I----:----I Methan hydrate 3, MH3 4.664 7.932 7.815 90.00 90.00 90.00 P1 0 0 8 36 O1 1 2.0 0.2393 0.4018 0.1742 O2 1 2.0 0.75 0.9018 0.3259 O3 1 2.0 0.75 0.5982 0.8258 O4 1 2.0 0.25 0.0982 0.6741 O5 1 2.0 0.25 0.4128 0.8257 O6 1 2.0 0.75 0.9128 0.6742 O7 1 2.0 0.75 0.5872 0.1743 O8 1 2.0 0.25 0.0872 0.3257 H01 2 1.0 0.25 0.3878 0.0471 H02 2 1.0 0.75 0.8878 0.4528 H03 2 1.0 0.75 0.6122 0.9529 H04 2 1.0 0.25 0.1122 0.5470 H05 2 1.0 0.9222 0.5153 0.1927 H06 2 1.0 0.0778 0.0153 0.3072 H07 2 1.0 0.4205 0.4840 0.8074 H08 2 1.0 0.5778 0.9848 0.6928 H09 2 1.0 0.0778 0.4847 0.8072 H10 2 1.0 0.9222 0.9847 0.6928 H11 2 1.0 0.5778 0.5153 0.1928 H12 2 1.0 0.4222 0.0153 0.3072 H13 2 1.0 0.25 0.2862 0.2250 H14 2 1.0 0.75 0.7866 0.2750 H15 2 1.0 0.75 0.7133 0.7749 H16 2 1.0 0.25 0.2134 0.7250 C1 3 4.0 0.75 0.1851 0.0031 C2 3 4.0 0.25 0.6851 0.4970 C3 3 4.0 0.25 0.8149 0.9969 C4 3 4.0 0.75 0.3149 0.5030 H17 4 1.0 0.0596 0.8834 1.0356 H18 4 1.0 0.9402 0.3835 0.4644 H19 4 1.0 0.5598 0.1165 -0.0345 H20 4 1.0 0.4402 0.6190 0.5356 H21 4 1.0 0.9404 0.1166 -0.0357 H22 4 1.0 0.0598 0.6161 0.5356 H23 4 1.0 0.4402 0.8835 1.0357 H24 4 1.0 0.5598 0.3835 0.4644 H25 4 1.0 0.25 0.6921 1.0573 H26 4 1.0 0.75 0.1921 0.4425 H27 4 1.0 0.75 0.3079 -0.0575 H28 4 1.0 0.25 0.8079 0.5574 H29 4 1.0 0.25 0.7999 0.8591 H30 4 1.0 0.75 0.2999 0.6408 H31 4 1.0 0.75 0.2001 0.1409 H32 4 1.0 0.25 0.7001 0.3591 O H C HH ...................I AMMONIA I----:----I----:----I----:----I----:----I Ammonia NH3, Wycoff Vol.2, 117-119 5.138 5.138 5.138 90.0 90.0 90.0 P213 11 0 1 1 121200 1 0 0 0-1 0 0 0-1 001212-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0 1 000000 0 0 1 1 0 0 0 1 0 121200 0 0 1-1 0 0 0-1 0 001212 0 0-1 1 0 0 0-1 0 120012 0 0-1-1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 121200 0 1 0 0 0-1-1 0 0 001212 0-1 0 0 0 1-1 0 0 120012 0-1 0 0 0-1 1 0 0 N 1 3.0 0.22 0.22 0.22 H 2 1.0 0.3740 0.2632 0.1094 N H ...................I ALPHA-SI3N4 I----:----I----:----I----:----I----:----I Alpha Silicon Nitride (Si3N4) 7.753 7.753 5.618 90.00 90.00 120.00 P31C 5 1 2 4 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0 1 0 1 0 0 0 0 1 000012 1-1 0 0-1 0 0 0 1 000012-1 0 0-1 1 0 0 0 1 Si1 1 4.0 0.5 0.0833333 0.25 Si2 1 4.0 0.1666667 0.25 0.0 N1 2 3.0 0.0 0.0 0.0 N2 2 3.0 0.3333333 0.6666667 0.75 N3 2 3.0 0.3333333 0.0 0.0 N4 2 3.0 0.3333333 0.3333333 0.25 Si N ...................I BETA-SI3N4 I----:----I----:----I----:----I----:----I Beta Silicon Nitride (Si3N4) 13.16 13.16 8.727 90.00 90.00 120.00 P63/m 2 1 1 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 Si 1 4.0 0.174 -0.234 0.25 N1 2 3.0 0.3333333 0.6666667 0.25 N2 2 3.0 0.321 0.025 0.25 Si N ...................I B2O3 I----:----I----:----I----:----I----:----I B2O3-I, Boron oxide 4.336 4.336 8.340 90.00 90.00 120.00 P31 2 0 2 3 000013 0-1 0 1-1 0 0 0 1 000023-1 1 0-1 0 0 0 0 1 B1 1 3.0 0.2229 0.3926 -0.0198 B2 1 3.0 0.8281 0.6031 0.0921 O1 2 2.0 0.5468 0.3972 0.0000 O2 2 2.0 0.1485 0.6004 0.0775 O3 2 2.0 0.0045 0.1608 -0.1291 B O ...................I NaBO2 I----:----I----:----I----:----I----:----I NaBO2 Wyckoff, "Crystal Structure",Vol.2,P327 11.93 11.93 6.46 90.0 90.0 120.0 R-3C 5 1 2 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 Na 1 1.0 0.446 0.000 0.25 B 2 3.0 0.113 0.000 0.25 O1 3 2.0 0.229 0.000 0.25 O2 3 2.0 -0.112 0.000 0.25 Na B O ...................I DIOPSIDE I----:----I----:----I----:----I----:----I Diopside(CaMgSi2O6)Clark et.(1969)Min.Soc.Am.Spec.Pap.,2,P31 9.746 8.899 5.251 90.0 105.63 90.0 C2/C 1 1 3 3 000012-1 0 0 0 1 0 0 0-1 Ca 1 2.0 0.0 0.3015 0.25 Mg 2 2.0 0.0 0.9082 0.25 Si 3 4.0 0.2862 0.0933 0.2293 O1 4 2.0 0.1156 0.0873 0.1422 O2 4 2.0 0.3611 0.2500 0.3180 O3 4 2.0 0.3505 0.0176 -0.0047 Ca Mg Si O O O ...................I ENSTATITE I----:----I----:----I----:----I----:----I Enstatite (MgSiO3) Morimoto & Koto(1969)Z.Krist., 129, PP.65 18.230 8.8170 5.181 90.00 90.00 90.00 PBCA 3 1 4 6 121200 1 0 0 0-1 0 0 0-1 001212-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0 1 MG1 1 2.0 0.3760 0.6544 0.8663 MG2 2 2.0 0.3769 0.4854 0.3609 SI1 3 4.0 0.2716 0.3411 0.0494 SI2 4 4.0 0.4740 0.3373 0.7988 O1A 5 2.0 0.1832 0.3386 0.0349 O2A 5 2.0 0.3118 0.5022 0.0430 O3A 5 2.0 0.3036 0.2252 -0.1698 O1B 5 2.0 0.5628 0.3382 0.8009 O2B 5 2.0 0.4337 0.4841 0.6880 O3B 5 2.0 0.4470 0.1961 0.6004 Mg Mg Si Si O O O O O O O ...................I PROTOENSTATITE I----:----I----:----I----:----I----:----I Protoenstatite(MgSiO3)Smith(1969),Min.Soc.Amer.Spec.Pap.2,P3 9.252 8.740 5.316 90.00 90.00 90.00 PBCN 3 1 3 3 121212-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 000012-1 0 0 0 1 0 0 0-1 Mg1 1 2.0 0.0 0.089 0.75 Mg2 2 2.0 0.0 0.272 0.25 Si 3 4.0 0.289 0.098 0.083 O1 4 2.0 0.119 0.093 0.105 O2 4 2.0 0.373 0.258 0.084 O3B 4 2.0 0.346 0.979 0.262 Mg Mg Si O O O O O O O ...................I CLINOENSTATITE I----:----I----:----I----:----I----:----I Clino-En (MgSiO3) Yamanaka & Eto (1985) Am.Min., 70, PP.365 9.605 8.8130 5.166 90.00 108.46 90.00 P2'1/C 1 1 4 6 001212-1 0 0 0 1 0 0 0-1 Mg1 1 2.0 0.2510 0.6533 0.2177 Mg2 2 2.0 0.2558 0.0130 0.2146 Si1 3 4.0 0.0433 0.3409 0.2944 Si2 4 4.0 0.5533 0.8372 0.2300 O1A 5 2.0 0.8666 0.3398 0.1850 O2A 5 2.0 0.1228 0.5010 0.3215 O3A 5 2.0 0.1067 0.2795 0.6153 O1B 5 2.0 0.3761 0.8400 0.1246 O2B 5 2.0 0.6338 0.9827 0.3892 O3B 5 2.0 0.6052 0.6942 0.4539 Mg Mg Si Si O O O O O O ...................I PP-MGSIO3 I----:----I----:----I----:----I----:----I Post perovskite MgSiO3 2.456 8.04 6.09 90.00 90.00 90.00 Cmcm 3 1 2 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.253 0.25 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.0 0.923 0.25 O2 3 2.0 0.0 0.631 0.436 Mg Si O O O O O O ...................I PP-MGSIO3-90GPa I----:----I----:----I----:----I----:----I Post perovskite MgSiO3 2.49314 8.22140 6.18601 90.00 90.00 90.00 Cmcm 3 1 2 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.25392 0.25 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.0 0.92805 0.25 O2 3 2.0 0.0 0.63416 0.44198 Mg Si O O O O O O ...................I PP-MGSIO3-100GPa I----:----I----:----I----:----I----:----I Post perovskite MgSiO3 2.47991 8.16231 6.15623 90.00 90.00 90.00 Cmcm 3 1 2 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.25372 0.25 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.0 0.92807 0.25 O2 3 2.0 0.0 0.63465 0.44182 Mg Si O O O O O O ...................I PP-MGSIO3-110GPa I----:----I----:----I----:----I----:----I Post perovskite MgSiO3 2.46800 8.10682 6.12870 90.00 90.00 90.00 Cmcm 3 1 2 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.25359 0.25 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.0 0.92796 0.25 O2 3 2.0 0.0 0.63507 0.44168 Mg Si O O O O O O ...................I PP-MGSIO3-120GPa I----:----I----:----I----:----I----:----I Post perovskite MgSiO3 2.45577 8.05212 6.10150 90.00 90.00 90.00 Cmcm 3 1 2 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.25338 0.25 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.0 0.92807 0.25 O2 3 2.0 0.0 0.63554 0.44154 Mg Si O O O O O O ...................I PP-MGSIO3-130GPa I----:----I----:----I----:----I----:----I Post perovskite MgSiO3 2.44453 8.00415 6.07598 90.00 90.00 90.00 Cmcm 3 1 2 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.25321 0.25 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.0 0.92803 0.25 O2 3 2.0 0.0 0.63590 0.44154 Mg Si O O O O O O ...................I PP-MGGEO3 I----:----I----:----I----:----I----:----I Post perovskite MgGeO3 2.6116 8.4590 6.4358 90.00 90.00 90.00 Cmcm 3 1 2 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.255 0.25 Ge 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.0 0.922 0.25 O2 3 2.0 0.0 0.628 0.4375 Mg Ge O O O O O O ...................I PP-MGGEO3-R I----:----I----:----I----:----I----:----I Post perovskite MgGeO3 2.6116 8.4590 6.4358 90.00 90.00 90.00 Cmcm 3 1 2 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.2504 0.25 Ge 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.0 0.9344 0.25 O2 3 2.0 0.0 0.6389 0.4314 Mg Ge O O O O O O ...................I PP-MGGEO3-RP I----:----I----:----I----:----I----:----I Post perovskite MgGeO3 2.6116 8.4590 6.4358 90.00 90.00 90.00 Cmcm 3 1 2 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.2547 0.25 Ge 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.0 0.9330 0.25 O2 3 2.0 0.0 0.6256 0.4383 Mg Ge O O O O O O ...................I KCuZrS3 I----:----I----:----I----:----I----:----I KCuZrS3 3.730 13.915 9.754 90.00 90.00 90.00 Cmcm 3 1 3 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 K 1 1.0 0.0 0.744047 0.25 Cu 2 1.0 0.0 0.463546 0.25 Zr 3 4.0 0.0 0.0 0.0 S1 4 2.0 0.0 0.376990 0.050725 S2 4 2.0 0.0 0.063604 0.25 K Cu Zr S O O O O ...................I PEROVSKITE I----:----I----:----I----:----I----:----I CaTiO3 Perovskite,Koopmans,et.(1983)Acta Cryst.C39,1323-1325 5.3829 5.4458 7.6453 90.00 90.00 90.00 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Ca 1 2.0 0.0083 0.0360 0.25 Ti 2 4.0 0.5 0.0 0.0 O1 3 2.0 0.5726 -0.0173 0.25 O2 3 2.0 0.2901 0.2877 0.0369 Ca Ti O O O ...................I BATIO3 I----:----I----:----I----:----I----:----I BaTiO3 Perovskite, Megaw (1973), p 290, tetragonal 3.9947 3.9947 4.0336 90.00 90.00 90.00 P4MM 7 0 2 2 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 Ba 1 2.0 0.5 0.5 0.518 Ti 2 4.0 0.0 0.0 0.032 O1 3 2.0 0.0 0.0 0.493 O2 3 2.0 0.5 0.0 0.003 Ba Ti O O O ...................I BATIO3 I----:----I----:----I----:----I----:----I BaTiO3 Perovskite, BY Wycoff, tetragonal 3.9947 3.9947 4.0336 90.00 90.00 90.00 P4MM 7 0 2 2 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 Ba 1 2.0 0.0 0.0 0.0 Ti 2 4.0 0.5 0.5 0.512 O1 3 2.0 0.5 0.5 0.023 O2 3 2.0 0.5 0.0 0.486 Ba Ti O O O ...................I SRTIO3-TET I----:----I----:----I----:----I----:----I SrTiO3 Perovskite (A=3.905), Wyckoff, Vol.2, P392 5.5225 5.5225 7.810 90.00 90.00 90.000 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Sr 1 1.0 0.0 0.0 0.25 Ti 2 2.0 0.0 0.5 0.0 O1 3 1.0 0.0 0.5 0.25 O2 3 1.0 0.75 0.25 0.0 Sr Ti O ...................I MGSIO3-PEROVSKITE I----:----I----:----I----:----I----:----I MgSiO3 Perovskite, Ito and Matsui 4.7754 4.9292 6.8969 90.00 90.00 90.00 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.982 0.059 0.25 Si 2 4.0 0.0 0.5 0.0 O1 3 2.0 0.093 0.469 0.25 O2 3 2.0 0.699 0.299 0.058 Mg Si O O O ...................I P-MGSIO3-090GPa I----:----I----:----I----:----I----:----I MgSiO3 Perovskite at 090GPa, Iitaka LDA 4.61444 6.36655 4.37716 90.00 90.00 90.00 Pnma 3 1 2 2 121212 1 0 0 0-1 0 0 0-1 001200-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0+1 Mg 1 2.0 0.92911 0.25 0.47904 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.03277 0.25 0.88725 O2 3 2.0 0.30583 0.55629 0.81414 Mg Si O O O ...................I P-MGSIO3-100GPa I----:----I----:----I----:----I----:----I MgSiO3 Perovskite at 100GPa, Iitaka LDA 4.59452 6.33013 4.34850 90.00 90.00 90.00 Pnma 3 1 2 2 121212 1 0 0 0-1 0 0 0-1 001200-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0+1 Mg 1 2.0 0.92781 0.25 0.47826 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.03282 0.25 0.88617 O2 3 2.0 0.30628 0.55664 0.81502 Mg Si O O O ...................I P-MGSIO3-110GPa I----:----I----:----I----:----I----:----I MgSiO3 Perovskite at 100GPa, Iitaka LDA 4.57504 6.29584 4.31604 90.00 90.00 90.00 Pnma 3 1 2 2 121212 1 0 0 0-1 0 0 0-1 001200-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0+1 Mg 1 2.0 0.92631 0.25 0.47747 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.03293 0.25 0.88510 O2 3 2.0 0.30697 0.55698 0.81620 Mg Si O O O ...................I P-MGSIO3-120GPa I----:----I----:----I----:----I----:----I MgSiO3 Perovskite at 100GPa, Iitaka LDA 4.55696 6.26353 4.28955 90.00 90.00 90.00 Pnma 3 1 2 2 121212 1 0 0 0-1 0 0 0-1 001200-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0+1 Mg 1 2.0 0.92548 0.25 0.47696 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.03296 0.25 0.88432 O2 3 2.0 0.30727 0.55721 0.81673 Mg Si O O O ...................I P-MGSIO3-130GPa I----:----I----:----I----:----I----:----I MgSiO3 Perovskite at 100GPa, Iitaka LDA 4.53987 6.23244 4.26027 90.00 90.00 90.00 Pnma 3 1 2 2 121212 1 0 0 0-1 0 0 0-1 001200-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0+1 Mg 1 2.0 0.92369 0.25 0.47597 Si 2 4.0 0.0 0.0 0.0 O1 3 2.0 0.03314 0.25 0.88312 O2 3 2.0 0.30806 0.55759 0.81822 Mg Si O O O ...................I I-PEROVSKITE I----:----I----:----I----:----I----:----I Ideal Perovskite 4.9000 4.9000 6.92965 90.00 90.00 90.00 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0 0.0 0.25 Si 2 4.0 0.0 0.5 0.0 O1 3 2.0 0.0 0.5 0.25 O2 3 2.0 0.75 0.25 0.0 Mg Si O O O ...................I I'-PEROVSKITE I----:----I----:----I----:----I----:----I Nearly Ideal Perovskite 4.9000 4.9000 6.92965 90.00 90.00 90.00 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.99 0.01 0.25 Si 2 4.0 0.0 0.5 0.0 O1 3 2.0 0.01 0.49 0.25 O2 3 2.0 0.74 0.26 0.01 Mg Si O O O ...................I CAGEO3-PEROVSKITE I----:----I----:----I----:----I----:----I CaGeO3 Perovskite, Sasaki et al. (1983) 5.2607 5.2688 7.4452 90.00 90.00 90.00 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Ca 1 2.0 -.005 0.028 0.25 Ge 2 4.0 0.0 0.5 0.0 O1 3 2.0 0.061 0.492 0.25 O2 3 2.0 0.716 0.283 0.032 Ca Ge O O O ...................I P4/MBM-PEROVSKITE I----:----I----:----I----:----I----:----I P4/mbm-Perovskite,MD-Synthesized for CaSiO3-Perovs. 300GPa 4.7408 4.7408 6.7973 90.00 90.00 90.00 P4/MBM 7 1 3 3 000000 1 0 0 0 1 0 0 0-1 000000 0-1 0 1 0 0 0 0 1 000000 0-1 0 1 0 0 0 0-1 121200 1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 121200 0 1 0 1 0 0 0 0 1 121200 0 1 0 1 0 0 0 0-1 Ca 1 2.0 0.0 0.5 0.2582 SiA 2 4.0 0.0 0.0 0.0 SiB 2 4.0 0.0 0.0 0.5 O1 3 2.0 0.0 0.0 0.2500 O2A 3 2.0 0.2500 0.2500 0.5 O2B 3 2.0 0.2118 0.2882 0.0 Ca Si O O O ...................I KCUF3-PEROVSKITE I----:----I----:----I----:----I----:----I KCuF3-Perovskite, Tetragonaly Distorted Perovskite, I4mcm 5.8550 5.8550 7.85200 90.00 90.00 90.00 I4/MCM 7 1 2 2 000000 1 0 0 0 1 0 0 0-1 000000 0-1 0 1 0 0 0 0 1 000000 0-1 0 1 0 0 0 0-1 000012 1 0 0 0-1 0 0 0 1 000012 1 0 0 0-1 0 0 0-1 000012 0 1 0 1 0 0 0 0 1 000012 0 1 0 1 0 0 0 0-1 Ca 1 2.0 0.0 0.0 0.25 Si 2 4.0 0.0 0.5 0.0 O1 3 2.0 0.0 0.5 0.25 O2 3 2.0 0.728 0.228 0.0 Ca Si O O O ...................I NH4HGCL3 I----:----I----:----I----:----I----:----I NH4HgCl3 STRUCTURE, Wyckoff Vol.2, 426. 4.19 4.19 7.94 90.00 90.00 90.00 P4/MMM 7 1 2 2 000000-1 0 0 0-1 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 000000-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 000000 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 NH4 1 1.0 0.5 0.5 0.5 Hg 2 2.0 0.0 0.0 0.0 Cl1 3 1.0 0.5 0.5 0.0 Cl2 3 1.0 0.0 0.0 0.294 Ca Ti O O O ...................I NH4CDCL3 I----:----I----:----I----:----I----:----I NH4CdCl3 Structure, Wyckoff Vol.2, 428. 14.90 9.00 3.96 90.00 90.00 90.00 PBNM 3 1 2 3 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 NH4 1 1.0 0.828 0.425 0.25 Cd 2 2.0 0.057 0.164 0.25 Cl1 3 1.0 0.208 0.286 0.25 Cl2 3 1.0 0.494 0.172 0.25 Cl3 3 1.0 0.926 0.021 0.25 Ca Ti O O O ...................I MGSIO3-ILMENITE I----:----I----:----I----:----I----:----I MgSiO3 Ilmenite Type Structure 4.7284 4.7284 13.5591 90.00 90.00 120.00 R-3 2 1 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 Mg 1 2.0 0.0 0.0 0.35970 Si 2 4.0 0.0 0.0 0.15768 O 3 2.0 0.3214 0.0361 0.24077 Mg Si O O O ...................I ARAGONITE :----I----:----I----:----I----:----I----:----I Aragonite (CaCO3,26C) Wyckoff, Vol.2, PP364 7.968 5.741 4.959 90.00 90.00 90.00 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Ca 1 2.0 0.417 0.750 0.25 C 2 4.0 0.75 -.083 0.25 O1 3 2.0 0.917 -.083 0.25 O2 3 2.0 0.67 -.083 0.48 Ca C O O O ...................I CALCITE I----:----I----:----I----:----I----:----I Calcite (CaCO3) Wyckoff, Vol.2, P362 4.99008 4.99008 17.05951 90.0 90.0 120.0 R-3C 5 1 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 Ca 1 1.0 0.000 0.000 0.000 C 2 5.0 0.000 0.000 0.250 O 3 2.0 0.2593 0.000 0.250 Ca C O ...................I DOLOMITE I----:----I----:----I----:----I----:----I DOLOMITE(CaMg(CO3)2) WYCKOFF, Vol.2,PP467-468 4.8079 4.8079 16.010 90.00 90.00 120.00 R-3 2 1 3 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 Ca 1 2.0 0.0 0.0 0.00000 Mg 2 2.0 0.0 0.0 0.50000 C 3 4.0 0.0 0.0 0.25000 O 4 2.0 0.2374 -0.0347 0.24400 Ca Mg C O ...................I SRCO3 :----I----:----I----:----I----:----I----:----I SrCO3, aragonite str. Wyckoff, Vol.2, PP367 8.414 6.029 5.107 90.00 90.00 90.00 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Sr 1 2.0 0.417 0.750 0.25 C 2 4.0 0.76 -.090 0.25 O1 3 2.0 0.913 -.090 0.25 O2 3 2.0 0.68 -.090 0.46 Sr C O O O ...................I BACO3 :----I----:----I----:----I----:----I----:----I BaCO3, aragonite str. Wyckoff, Vol.2, PP367 8.8345 6.5490 5.2556 90.00 90.00 90.00 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Ba 1 2.0 0.417 0.750 0.25 C 2 4.0 0.764 -.097 0.25 O1 3 2.0 0.909 -.097 0.25 O2 3 2.0 0.691 -.097 0.455 Ba C O O O ...................I ALPHA-CA2SIO4 :----I----:----I----:----I----:----I----:----I Alpha-Ca2SiO4 (Olivine Str.) 5.091 11.371 6.732 90.00 90.00 90.00 PBNM 3 1 3 3 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Ca1 1 2.0 0.0000 0.0000 0.0000 Ca2 2 2.0 0.9893 0.2809 0.25 SI 3 4.0 0.4287 0.0973 0.25 O1 4 2.0 0.7495 0.0872 0.25 O2 4 2.0 0.2035 0.4635 0.25 O3 4 2.0 0.2981 0.1619 0.0570 Ca Ca Si O O O ...................I MONTICELITE :----I----:----I----:----I----:----I----:----I Monticelite(Alpha-CaMgSiO4)Lager&Meagher(1978),Am.Min.Vol.63 4.825 11.111 6.383 90.00 90.00 90.00 PBNM 3 1 3 3 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Mg 1 2.0 0.0000 0.0000 0.0000 Ca 2 2.0 0.9771 0.2766 0.25 Si 3 4.0 0.4110 0.0815 0.25 O1 4 2.0 0.7460 0.0768 0.25 O2 4 2.0 0.2466 0.4491 0.25 O3 4 2.0 0.2725 0.1466 0.0451 Mg Ca Si O O O ...................I FORSTERITE :----I----:----I----:----I----:----I----:----I Forsterite (Alpha-Mg2SiO4) Fujino et al.(1981) 4.7534 10.1902 5.9783 90.00 90.00 90.00 PBNM 3 1 3 3 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Mg1 1 2.0 0.0000 0.0000 0.0000 Mg2 2 2.0 0.9917 0.2774 0.25 Si 3 4.0 0.4265 0.0940 0.25 O1 4 2.0 0.7659 0.0916 0.25 O2 4 2.0 0.2216 0.4471 0.25 O3 4 2.0 0.2775 0.1631 0.0330 Mg Mg Si O O O ...................I P212121-FORSTERITE I----:----I----:----I----:----I----:----I P212121-Forsterite (Alpha-Mg2SiO4) Fujino et al.(1981) 4.7534 10.1902 5.9783 90.00 90.00 90.00 P212121 3 0 3 4 120012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 001212-1 0 0 0 1 0 0 0-1 Mg1 1 2.0 0.0000 0.0000 0.0000 Mg2 2 2.0 0.9917 0.2774 0.25 Si 3 4.0 0.4265 0.0940 0.25 O1 4 2.0 0.7659 0.0916 0.25 O2 4 2.0 0.2216 0.4471 0.25 O3A 4 2.0 0.2775 0.1631 0.0330 O3B 4 2.0 0.2775 0.1631 0.4670 Mg Mg Si O O O ...................I *FORSTERITE :----I----:----I----:----I----:----I----:----I Forsterite (Alpha-Mg2SiO4) Smyth and Hazen (1973) 4.713 10.029 5.903 90.00 90.00 90.00 PBNM 3 1 3 3 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Mg1 1 2.0 0.0000 0.0000 0.0000 Mg2 2 2.0 0.9915 0.2774 0.25 Si 3 4.0 0.4262 0.0940 0.25 O1 4 2.0 0.7657 0.0913 0.25 O2 4 2.0 0.2215 0.4474 0.25 O3 4 2.0 0.2777 0.1628 0.0331 Mg Mg Si O O O ...................I I-FORSTERITE :----I----:----I----:----I----:----I----:----I Ideal Forsterite (Ideal Alpha-Mg2SiO4) 4.82 10.22 5.90 90.00 90.00 90.00 PBNM 3 1 3 3 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Mg1 1 2.0 0.0000 0.0000 0.0000 Mg2 2 2.0 1.0000 0.2500 0.2500 Si 3 4.0 0.4167 0.0833 0.2500 O1 4 2.0 0.7500 0.0833 0.25 O2 4 2.0 0.2500 0.4167 0.2500 O3 4 2.0 0.2500 0.1667 0.0000 Mg Mg Si O O O ...................I LIMGPO4 :----I----:----I----:----I----:----I----:----I LiMgPO4 olivine str. Hanic et al. (1982) 10.147 5.909 4.692 90.00 90.00 90.00 Pnma 3 1 3 3 121212 1 0 0 0-1 0 0 0-1 001200-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0+1 Li 1 1.0 0.0 0.0 0.0 Mg 2 2.0 0.27832 0.25 0.98200 P 3 5.0 0.09515 0.25 0.41693 O1 4 2.0 0.10172 0.25 0.74100 O2 4 2.0 0.45367 0.25 0.19862 O3 4 2.0 0.16636 0.04424 0.28039 Li Mg P O O O ...................I FE(3)PO4 :----I----:----I----:----I----:----I----:----I Fe(III)PO4 olivine str. Andersson et al. (2000) Solid State Ionics 9.8142 5.7893 4.7820 90.00 90.00 90.00 Pnma 3 1 2 3 121212 1 0 0 0-1 0 0 0-1 001200-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0+1 Fe 1 2.0 0.2753 0.25 0.9504 P 2 5.0 0.0930 0.25 0.3989 O1 3 2.0 0.1153 0.25 0.7107 O2 3 2.0 0.4450 0.25 0.1511 O3 3 2.0 0.1649 0.0465 0.2520 Fe P O O O ...................I MN(3)PO4 :----I----:----I----:----I----:----I----:----I Mn(III)PO4 olivine str. Osorio-Guillen et al. (2004) Solid State Ionics 10.0982 6.2048 5.0557 90.00 90.00 90.00 Pnma 3 1 2 3 121212 1 0 0 0-1 0 0 0-1 001200-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0+1 Mn 1 2.0 0.29013 0.250 0.92949 P 2 5.0 0.10381 0.250 0.42600 O1 3 2.0 0.12533 0.250 0.73506 O2 3 2.0 0.45064 0.250 0.13504 O3 3 2.0 0.17377 0.05014 0.28537 Mn P O O O ...................I CO(3)PO4 :----I----:----I----:----I----:----I----:----I Co(III)PO4 olivine str. Osorio-Guillen et al. (2004) Solid State Ionics 10.0547 5.8331 4.7029 90.00 90.00 90.00 Pnma 3 1 2 3 121212 1 0 0 0-1 0 0 0-1 001200-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0+1 Co 1 2.0 0.27517 0.250 0.97005 P 2 5.0 0.0950 0.250 0.41027 O1 3 2.0 0.11777 0.250 0.73455 O2 3 2.0 0.44709 0.250 0.16171 O3 3 2.0 0.16977 0.04385 0.26194 Co P O O O ...................I B-MG2SIO4 :----I----:----I----:----I----:----I----:----I Beta-Mg2SiO4 (Modified Spinel) Horiuchi and Sawamoto(1981) 5.6983 11.4380 8.2566 90.00 90.00 90.00 IMMA 3 1 4 4 000000 1 0 0 0-1 0 0 0-1 001200 1 0 0 0 1 0 0 0-1 001200 1 0 0 0-1 0 0 0 1 Mg1 1 2.0 0.0000 0.0000 0.0000 Mg2 2 2.0 0.0000 0.2500 0.9701 Mg3 3 2.0 0.2500 0.1276 0.2500 Si 4 4.0 0.0000 0.1198 0.6168 O1 5 2.0 0.0000 0.2500 0.2166 O2 5 2.0 0.0000 0.2500 0.7164 O3 5 2.0 0.0000 0.9900 0.2558 O4 5 2.0 0.2615 0.1225 0.9925 Mg Mg Mg Si O O O O ...................I SPINEL :----I----:----I----:----I----:----I----:----I MgAl2O4 Spinel, Takeuchi et al. (1983) 8.0806 8.0806 8.0806 90.00 90.00 90.00 FD3M 23 1 2 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 001414 1 0 0 0-1 0 0 0-1 001414 0 0 1-1 0 0 0-1 0 001414 0 1 0 0 0-1-1 0 0 001414 1 0 0 0 0-1 0-1 0 001414 0 1 0-1 0 0 0 0-1 001414 0 0 1 0-1 0-1 0 0 140014-1 0 0 0 1 0 0 0-1 140014 0 0-1 1 0 0 0-1 0 140014 0-1 0 0 0 1-1 0 0 140014-1 0 0 0 0 1 0-1 0 140014 0-1 0 1 0 0 0 0-1 140014 0 0-1 0 1 0-1 0 0 141400-1 0 0 0-1 0 0 0 1 141400 0 0-1-1 0 0 0 1 0 141400 0-1 0 0 0-1 1 0 0 141400-1 0 0 0 0-1 0 1 0 141400 0-1 0-1 0 0 0 0 1 141400 0 0-1 0-1 0 1 0 0 Al 1 3.0 .5 .5 .5 Mg 2 2.0 .125 .125 .125 O 3 2.0 .2623 .2623 .2623 Al Mg O ...................I LT-MAGNETITE :----I----:----I----:----I----:----I----:----I Low tempe. magnetite, Fe3 O4, S.p.=Cc (1990) 11.868 11.851 16.752 90.00 90.20 90.00 Cc 1 0 24 32 000012 1 0 0 0-1 0 0 0 1 A01 1 2.0 .25 .00325 .064 A02 1 2.0 .25 .50325 .064 A03 1 2.0 .25 .25435 .1891 A04 1 2.0 .25 .75435 .1891 A05 1 2.0 .0 .2522 .3117 A06 1 2.0 .0 .7522 .3117 A07 1 2.0 .0 .0013 .437 A08 1 2.0 .0 .5013 .437 B01 1 2.5 .12695 .25135 .9998 B02 1 2.5 .37305 .25135 .9998 B03 1 2.5 .62695 .25135 .9998 B04 1 2.5 .87305 .25135 .9998 B05 1 2.5 .0 .12985 .1213 B06 1 2.5 .0 .38015 .1263 B07 1 2.5 .0 .62985 .1213 B08 1 2.5 .0 .88015 .1263 B09 1 2.5 .12165 .0049 .2476 B10 1 2.5 .37835 .0049 .2476 B11 1 2.5 .62165 .0049 .2476 B12 1 2.5 .87835 .0049 .2476 B13 1 2.5 .25 .134 .3787 B14 1 2.5 .25 .3752 .3753 B15 1 2.5 .25 .634 .3787 B16 1 2.5 .25 .8752 .3753 O01 2 2.0 .0 .1242 .0012 O02 2 2.0 .0 .6242 .0012 O03 2 2.0 .0 .37195 .002 O04 2 2.0 .0 .87195 .002 O05 2 2.0 .12245 .25335 .1239 O06 2 2.0 .37755 .25335 .1239 O07 2 2.0 .12245 .75335 .1239 O08 2 2.0 .37755 .75335 .1239 O09 2 2.0 .12035 .00425 .1291 O10 2 2.0 .12035 .50425 .1291 O11 2 2.0 .37965 .00425 .1291 O12 2 2.0 .37954 .50425 .1291 O13 2 2.0 .0 .1178 .2464 O14 2 2.0 .0 .617 .2464 O15 2 2.0 .0 .38805 .2492 O16 2 2.0 .0 .88804 .2492 O17 2 2.0 .25 .3819 .2549 O18 2 2.0 .25 .8819 .2549 O19 2 2.0 .25 .12815 .2555 O20 2 2.0 .25 .62815 .2555 O21 2 2.0 .132 .0048 .3706 O22 2 2.0 .368 .0048 .3706 O23 2 2.0 .132 .5048 .3706 O24 2 2.0 .368 .5048 .3706 O25 2 2.0 .12875 .2521 .3755 O26 2 2.0 .37125 .2521 .3755 O27 2 2.0 .12875 .7521 .3755 O28 2 2.0 .37125 .7521 .3755 O29 2 2.0 .25 .3657 .4968 O30 2 2.0 .25 .8657 .4968 O31 2 2.0 .26 .128 .4994 O32 2 2.0 .25 .628 .4994 Fe O ...................I MT-MODEL 2 :----I----:----I----:----I----:----I----:----I Low tempe. magnetite Model 2, Fe3 O4, S.p.=Cc (1990) 11.868 11.851 16.752 90.00 90.20 90.00 Cc 1 0 24 32 000012 1 0 0 0-1 0 0 0 1 A01 1 2.0 .25 .00325 .064 A02 1 2.0 .25 .50325 .064 A03 1 2.0 .25 .25435 .1891 A04 1 2.0 .25 .75435 .1891 A05 1 2.0 .0 .2522 .3117 A06 1 2.0 .0 .7522 .3117 A07 1 2.0 .0 .0013 .437 A08 1 2.0 .0 .5013 .437 B02 1 2.0 .37305 .25135 .9998 B03 1 2.0 .62695 .25135 .9998 B04 1 2.0 .87305 .25135 .9998 B06 1 2.0 .0 .38015 .1263 B09 1 2.0 .12165 .0049 .2476 B11 1 2.0 .62165 .0049 .2476 B12 1 2.0 .87835 .0049 .2476 B16 1 2.0 .25 .8752 .3753 B01 2 3.0 .12695 .25135 .9998 B05 2 3.0 .0 .12985 .1213 B07 2 3.0 .0 .62985 .1213 B08 2 3.0 .0 .88015 .1263 B10 2 3.0 .37835 .0049 .2476 B13 2 3.0 .25 .134 .3787 B14 2 3.0 .25 .3752 .3753 B15 2 3.0 .25 .634 .3787 O01 3 2.0 .0 .1242 .0012 O02 3 2.0 .0 .6242 .0012 O03 3 2.0 .0 .37195 .002 O04 3 2.0 .0 .87195 .002 O05 3 2.0 .12245 .25335 .1239 O06 3 2.0 .37755 .25335 .1239 O07 3 2.0 .12245 .75335 .1239 O08 3 2.0 .37755 .75335 .1239 O09 3 2.0 .12035 .00425 .1291 O10 3 2.0 .12035 .50425 .1291 O11 3 2.0 .37965 .00425 .1291 O12 3 2.0 .37954 .50425 .1291 O13 3 2.0 .0 .1178 .2464 O14 3 2.0 .0 .617 .2464 O15 3 2.0 .0 .38805 .2492 O16 3 2.0 .0 .88804 .2492 O17 3 2.0 .25 .3819 .2549 O18 3 2.0 .25 .8819 .2549 O19 3 2.0 .25 .12815 .2555 O20 3 2.0 .25 .62815 .2555 O21 3 2.0 .132 .0048 .3706 O22 3 2.0 .368 .0048 .3706 O23 3 2.0 .132 .5048 .3706 O24 3 2.0 .368 .5048 .3706 O25 3 2.0 .12875 .2521 .3755 O26 3 2.0 .37125 .2521 .3755 O27 3 2.0 .12875 .7521 .3755 O28 3 2.0 .37125 .7521 .3755 O29 3 2.0 .25 .3657 .4968 O30 3 2.0 .25 .8657 .4968 O31 3 2.0 .26 .128 .4994 O32 3 2.0 .25 .628 .4994 Fe2 Fe3 O ...................I C-MG2SIO4 :----I----:----I----:----I----:----I----:----I Gamma-MgSiO4 (Spinel Str.) Sasaki & Prewitt (1982) 8.0649 8.0649 8.0649 90.00 90.00 90.00 FD3M 23 1 2 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 001414 1 0 0 0-1 0 0 0-1 001414 0 0 1-1 0 0 0-1 0 001414 0 1 0 0 0-1-1 0 0 001414 1 0 0 0 0-1 0-1 0 001414 0 1 0-1 0 0 0 0-1 001414 0 0 1 0-1 0-1 0 0 140014-1 0 0 0 1 0 0 0-1 140014 0 0-1 1 0 0 0-1 0 140014 0-1 0 0 0 1-1 0 0 140014-1 0 0 0 0 1 0-1 0 140014 0-1 0 1 0 0 0 0-1 140014 0 0-1 0 1 0-1 0 0 141400-1 0 0 0-1 0 0 0 1 141400 0 0-1-1 0 0 0 1 0 141400 0-1 0 0 0-1 1 0 0 141400-1 0 0 0 0-1 0 1 0 141400 0-1 0-1 0 0 0 0 1 141400 0 0-1 0-1 0 1 0 0 Mg 1 2.0 .5 .5 .5 Si 2 4.0 .125 .125 .125 O 3 2.0 .2434 .2434 .2434 Mg Si O ...................I D-MG2SIO4 :----I----:----I----:----I----:----I----:----I Delta-Mg2SiO4(Sr2PbO4 Str.Nonexist.DLS)W.H.Baur(1972);XD-REF 4.980 8.850 2.750 90.00 90.00 90.00 PBAM 3 1 2 2 000000-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 121200-1 0 0 0 1 0 0 0-1 Mg 1 2.0 0.0598 0.3186 0.5000 Si 2 4.0 0.0000 0.0000 0.0000 O1 3 2.0 0.2265 0.0452 0.5000 O2 3 2.0 0.3697 0.3180 0.0000 Mg Si O O ...................I E-MG2SIO4 :----I----:----I----:----I----:----I----:----I Epsilon-Mg2SiO4 (K2NiF4 Str.) DLS Syn. W.H.Baur (1972) 3.510 3.510 10.450 90.00 90.00 90.00 I4/MMM 7 1 2 2 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 Mg 1 2.0 0.0000 0.0000 0.3740 Si 2 4.0 0.0000 0.0000 0.0000 O1 3 2.0 0.0000 0.5000 0.0000 O2 3 2.0 0.0000 0.0000 0.1647 Mg Si O O ...................I ZIRCON I----:----I----:----I----:----I----:----I Zircon ZrSiO4, I4/amd Wycoff Vol.4 157-158 6.6164 6.6164 6.0150 90.00 90.00 90.00 I4/amd 7 1 2 1 120012-1 0 0 0-1 0 0 0 1 143414 0-1 0 1 0 0 0 0 1 141434 0 1 0-1 0 0 0 0 1 120012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 143414 0 1 0 1 0 0 0 0-1 141434 0-1 0-1 0 0 0 0-1 Zr 1 4.0 0.0 0.75 0.125 Si 2 4.0 0.0 0.25 0.375 O 3 2.0 0.0 0.067 0.198 Zr Si O O O ...................I LI2WO4 :----I----:----I----:----I----:----I----:----I Li2WO4 (Phenacite Str.R-3, Hexagonal), Wyckoff, Vol.3,PP.132 14.361 14.361 9.603 90.00 90.00 120.00 R-3-H 2 1 3 4 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 Li1 1 1.0 -0.014 0.191 0.409 Li2 1 1.0 -0.027 0.187 0.089 W 2 6.0 -0.02035 0.19537 -0.25069 O1 3 2.0 0.1117 0.2112 -0.2500 O2 3 2.0 -0.0010 0.3275 -0.2502 O3 3 2.0 -0.0909 0.1238 -0.0993 O4 3 2.0 -0.0970 0.1235 0.5972 Li W O ...................I LISBO3 :----I----:----I----:----I----:----I----:----I LiSbO3, Wyckoff, Vol.2 PP.419 4.893 8.491 5.183 90.00 90.00 90.00 PNCN 3 1 2 2 000012 1 0 0 0-1 0 0 0 1 121200 1 0 0 0 1 0 0 0-1 121212-1 0 0 0 1 0 0 0 1 Li 1 1.0 0.0 0.730 0.25 Sb 2 5.0 0.0 0.097 0.25 O1 3 2.0 0.25 0.25 0.444 O2 3 2.0 0.209 0.081 0.907 Li Sb O ...................I BANIO3 :----I----:----I----:----I----:----I----:----I BaNiO3, Wyckoff, Vol.2 PP.416 5.580 5.580 4.832 90.00 90.00 120.00 P6MC 11 0 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 000012 0 1 0 1 0 0 0 0 1 000012 1-1 0 0-1 0 0 0 1 000012-1 0 0-1 1 0 0 0 1 Ba 1 2.0 0.666667 0.333333 0.75 Ni 2 3.0 0.0 0.0 0.0 O 3 2.0 0.166667 -0.166667 0.25 Ba Ni O ...................I LINBO3 :----I----:----I----:----I----:----I----:----I LiNbO3, Abrahams et al. (1966) Phys.Chem.Solids, 27, 997- 5.14829 5.14829 13.8631 90.00 90.00 120.00 R3C 5 0 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 Li 1 1.0 0.0 0.0 0.2829 Nb 2 5.0 0.0 0.0 0.0 O 3 2.0 0.0492 0.3446 0.0647 Li Nb O ...................I LI2SIO3 :----I----:----I----:----I----:----I----:----I Li2SiO3, Wyckoff, Vol.4, P312 9.36 5.395 4.675 90.00 90.00 90.00 CMC21 3 0 2 2 000012-1 0 0 0-1 0 0 0 1 000012 1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 Li 1 1.0 0.160 0.320 0.000 Si 2 4.0 0.0 0.164 0.537 O1 3 2.0 0.141 0.321 0.450 O2 3 2.0 0.0 0.100 0.865 Li Si O O ...................I NA2SIO3 :----I----:----I----:----I----:----I----:----I Na2SiO3, Wyckoff, Vol.4, P312 10.43 6.02 4.81 90.00 90.00 90.00 CMC21 3 0 2 2 000012-1 0 0 0-1 0 0 0 1 000012 1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 Na 1 1.0 0.166 0.339 0.000 Si 2 4.0 0.0 0.166 0.563 O1 3 2.0 0.130 0.286 0.500 O2 3 2.0 0.0 0.077 0.895 Na Si O O ...................I A-NA2SI2O5 :----I----:----I----:----I----:----I----:----I Alpha-Na2Si2O5 Pntt&Cruickshank(1968)Acta Cryst. B24, 13-19 6.409 15.422 4.896 90.00 90.00 90.00 PCNB 3 1 2 3 121212-1 0 0 0 1 0 0 0-1 001200-1 0 0 0-1 0 0 0 1 120012 1 0 0 0-1 0 0 0-1 Na 1 1.0 0.09888 0.56036 0.23704 Si 2 4.0 0.10516 0.34298 0.29624 O1 3 2.0 0.0 0.25 0.23929 O2 3 2.0 0.17933 0.34786 0.61707 O3 3 2.0 -.04692 0.42141 0.23945 Na Si O O ...................I QUARTZ :----I----:----I----:----I----:----I----:----I Low-Quartz (SiO2) Wright & Lehmann (1981) J.S.S.C 36, P371 4.9134 4.9134 5.4052 90.00 90.00 120.00 P3121-A 5 0 1 1 000023 0-1 0 1-1 0 0 0 1 000013-1 1 0-1 0 0 0 0 1 000000 1-1 0 0-1 0 0 0-1 000023 0 1 0 1 0 0 0 0-1 000013-1 0 0-1 1 0 0 0-1 Si 1 4.0 0.4701 0.0 0.0 O 2 2.0 0.4136 0.2676 0.1191 Si O ...................I QUARTZ-D :----I----:----I----:----I----:----I----:----I Low-Quartz (SiO2) D'Amour et al. (1979) Acta Cryst.,B35,P550 4.921 4.921 5.400 90.00 90.00 120.00 P3121-A 5 0 1 1 000023 0-1 0 1-1 0 0 0 1 000013-1 1 0-1 0 0 0 0 1 000000 1-1 0 0-1 0 0 0-1 000023 0 1 0 1 0 0 0 0-1 000013-1 0 0-1 1 0 0 0-1 Si 1 4.0 0.472 0.000 0.0 O 2 2.0 0.408 0.265 0.117 Si O ...................I HP-QUARTZ :----I----:----I----:----I----:----I----:----I L-Quartz(SiO2:6.8GPa)D'Amour et al.(1979)Acta Cryst.,B35,P55 4.684 4.684 5.252 90.00 90.00 120.00 P3121-A 5 0 1 1 000023 0-1 0 1-1 0 0 0 1 000013-1 1 0-1 0 0 0 0 1 000000 1-1 0 0-1 0 0 0-1 000023 0 1 0 1 0 0 0 0-1 000013-1 0 0-1 1 0 0 0-1 Si 1 4.0 0.449 0.000 0.0 O 2 2.0 0.404 0.301 0.092 Si O ...................I HT-QUARTZ :----I----:----I----:----I----:----I----:----I HT-Quartz(SiO2:863K)Write & Lehmann(1981)J.Solid State Chem. 4.9977 4.9977 5.4601 90.00 90.00 120.00 P6222 11 0 1 1 000023 0-1 0 1-1 0 0 0 1 000013-1 1 0-1 0 0 0 0 1 000000 1-1 0 0-1 0 0 0-1 000023 0 1 0 1 0 0 0 0-1 000013-1 0 0-1 1 0 0 0-1 000000-1 0 0 0-1 0 0 0 1 000023 0 1 0-1 1 0 0 0 1 000013 1-1 0 1 0 0 0 0 1 000000-1 1 0 0 1 0 0 0-1 000023 0-1 0-1 0 0 0 0-1 000013 1 0 0 1-1 0 0 0-1 Si 1 4.0 0.500 0.000 0.0 O 2 2.0 0.4144 0.2072 0.166667 Si O ...................I HT-CRISTOBALITE I----:----I----:----I----:----I----:----I HT-Cristobalite (SiO2,310C) Peacor(1973)Z.Kristallogr.,BD138 7.166 7.166 7.166 90.00 90.00 90.00 FD3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 001414 1 0 0 0-1 0 0 0-1 001414 0 0 1-1 0 0 0-1 0 001414 0 1 0 0 0-1-1 0 0 001414 1 0 0 0 0-1 0-1 0 001414 0 1 0-1 0 0 0 0-1 001414 0 0 1 0-1 0-1 0 0 140014-1 0 0 0 1 0 0 0-1 140014 0 0-1 1 0 0 0-1 0 140014 0-1 0 0 0 1-1 0 0 140014-1 0 0 0 0 1 0-1 0 140014 0-1 0 1 0 0 0 0-1 140014 0 0-1 0 1 0-1 0 0 141400-1 0 0 0-1 0 0 0 1 141400 0 0-1-1 0 0 0 1 0 141400 0-1 0 0 0-1 1 0 0 141400-1 0 0 0 0-1 0 1 0 141400 0-1 0-1 0 0 0 0 1 141400 0 0-1 0-1 0 1 0 0 Si 1 4.0 .125 .125 .125 O 2 2.0 .0 .0444 -.0444 Si O ...................I I-CRISTOBALITE I----:----I----:----I----:----I----:----I Id-Cristobalite (SiO2,310C) Peacor(1973)Z.Kristallogr.,BD138 7.166 7.166 7.166 90.00 90.00 90.00 FD3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 001414 1 0 0 0-1 0 0 0-1 001414 0 0 1-1 0 0 0-1 0 001414 0 1 0 0 0-1-1 0 0 001414 1 0 0 0 0-1 0-1 0 001414 0 1 0-1 0 0 0 0-1 001414 0 0 1 0-1 0-1 0 0 140014-1 0 0 0 1 0 0 0-1 140014 0 0-1 1 0 0 0-1 0 140014 0-1 0 0 0 1-1 0 0 140014-1 0 0 0 0 1 0-1 0 140014 0-1 0 1 0 0 0 0-1 140014 0 0-1 0 1 0-1 0 0 141400-1 0 0 0-1 0 0 0 1 141400 0 0-1-1 0 0 0 1 0 141400 0-1 0 0 0-1 1 0 0 141400-1 0 0 0 0-1 0 1 0 141400 0-1 0-1 0 0 0 0 1 141400 0 0-1 0-1 0 1 0 0 Si 1 4.0 .125 .125 .125 O 2 2.0 .0 .0000 0.0000 Si O ...................I LT-CRISTOBALITE I----:----I----:----I----:----I----:----I LT-Cristobalite (SiO2,30C) Schmahl(1992) 4.96937 4.96937 6.92563 90.00 90.00 90.00 P41212 7 0 1 1 000012-1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 000012 0-1 0-1 0 0 0 0-1 121214-1 0 0 0 1 0 0 0-1 121234 1 0 0 0-1 0 0 0-1 121234 0 1 0-1 0 0 0 0 1 121214 0-1 0 1 0 0 0 0 1 Si 1 4.0 0.3006 0.3006 0.0 O1 2 2.0 0.2392 0.1049 0.1789 Si O ...................I LT-CRISTOBALITE I----:----I----:----I----:----I----:----I LT-Cristobalite (SiO2,28C) Peacor(1973)Z.Kristallogr.,BD138 4.979 4.979 6.950 90.00 90.00 90.00 P41212 7 0 1 1 000012-1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 000012 0-1 0-1 0 0 0 0-1 121214-1 0 0 0 1 0 0 0-1 121234 1 0 0 0-1 0 0 0-1 121234 0 1 0-1 0 0 0 0 1 121214 0-1 0 1 0 0 0 0 1 Si 1 4.0 0.3002 0.3002 0.0 O1 2 2.0 0.2394 0.1049 0.1785 Si O ...................I KEATITE I----:----I----:----I----:----I----:----I Keatite (SiO2) From Wyckoff"Crystal Structures" Vol.1, P321 7.456 7.456 8.604 90.00 90.00 90.00 P43212 7 0 2 3 000012-1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 000012 0-1 0-1 0 0 0 0-1 121214 1 0 0 0-1 0 0 0-1 121234-1 0 0 0 1 0 0 0-1 121234 0-1 0 1 0 0 0 0 1 121214 0 1 0-1 0 0 0 0 1 Si1 1 4.0 0.326 0.120 0.248 Si2 1 4.0 0.410 0.410 0.0 O1 2 2.0 0.445 0.132 0.400 O2 2 2.0 0.117 0.123 0.296 O3 2 2.0 0.344 0.297 0.143 Si O ...................I BEF2 I----:----I----:----I----:----I----:----I BeF2 (LT-Cristobalite Structure) 4.667 4.667 6.74 90.00 90.00 90.00 P41212 7 0 1 1 000012-1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 000012 0-1 0-1 0 0 0 0-1 121214-1 0 0 0 1 0 0 0-1 121234 1 0 0 0-1 0 0 0-1 121234 0 1 0-1 0 0 0 0 1 121214 0-1 0 1 0 0 0 0 1 Be 1 2.0 0.3002 0.3002 0.0 F 2 1.0 0.2394 0.1049 0.1785 Be F ...................I I'-CRISTOBALITE I----:----I----:----I----:----I----:----I I'-Cristobalite(SiO2)Ideal Cristobalite with Tetragonal S.G. 5.067 5.067 7.166 90.00 90.00 90.00 P41212 7 0 1 1 000012-1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 000012 0-1 0-1 0 0 0 0-1 121214-1 0 0 0 1 0 0 0-1 121234 1 0 0 0-1 0 0 0-1 121234 0 1 0-1 0 0 0 0 1 121214 0-1 0 1 0 0 0 0 1 Si 1 4.0 0.2500 0.2500 0.0 O1 2 2.0 0.2500 0.0000 0.1250 Si O ...................I SILICALITE I----:----I----:----I----:----I----:----I Silicalite-1 (SiO2) Nature Vol.271, 512-515 (1978) 20.06 19.80 13.36 90.0 90.0 90.0 PN21A 3 0 24 48 001200-1 0 0 0 1 0 0 0-1 120012 1 0 0 0 1 0 0 0-1 121212-1 0 0 0 1 0 0 0 1 Si01 1 4.0 0.4225 0.5468 0.3518 Si02 1 4.0 0.3055 0.5150 0.1944 Si03 1 4.0 0.1902 0.5570 0.3197 Si04 1 4.0 0.0687 0.5225 0.1616 Si05 1 4.0 0.2160 0.4223 0.4595 Si06 1 4.0 0.3752 0.4401 0.4627 Si07 1 4.0 0.0788 0.3597 0.1744 Si08 1 4.0 0.1888 0.3056 0.3060 Si09 1 4.0 0.3166 0.3582 0.1586 Si10 1 4.0 0.4266 0.3193 0.3227 Si11 1 4.0 0.1220 0.3138 0.9710 Si12 1 4.0 0.0754 0.1208 0.1912 Si13 1 4.0 0.1965 0.1517 0.3032 Si14 1 4.0 0.3187 0.1150 0.1766 Si15 1 4.0 0.4228 0.1631 0.3005 Si16 1 4.0 0.1184 0.1586 0.9420 Si17 1 4.0 0.2727 0.3166 0.9773 Si18 1 4.0 0.2752 0.1658 0.9599 Si19 1 4.0 0.2267 0.0492 0.4464 Si20 1 4.0 0.3845 0.0592 0.4818 Si21 1 4.0 0.4249 0.9393 0.3132 Si22 1 4.0 0.3063 0.9575 0.1701 Si23 1 4.0 0.1881 0.9450 0.3239 Si24 1 4.0 0.0590 0.9051 0.1989 O01 2 -2.0 0.3834 0.3370 0.2262 O02 2 -2.0 0.3730 0.5271 0.2454 O03 2 -2.0 0.4837 0.5483 0.2972 O04 2 -2.0 0.2409 0.5344 0.2262 O05 2 -2.0 0.3047 0.4414 0.1849 O06 2 -2.0 0.1082 0.5474 0.2573 O07 2 -2.0 0.1234 0.3419 0.2806 O08 2 -2.0 0.2527 0.3213 0.2209 O09 2 -2.0 0.2995 0.3313 0.0822 O10 2 -2.0 0.0963 0.3102 0.0572 O11 2 -2.0 0.1306 0.1508 0.2555 O12 2 -2.0 0.4967 0.1527 0.2721 O13 2 -2.0 0.3214 0.0614 0.1352 O14 2 -2.0 0.3687 0.1690 0.2261 O15 2 -2.0 0.2481 0.1473 0.2212 O16 2 -2.0 0.3214 0.1481 0.0394 O17 2 -2.0 0.0836 0.4454 0.1702 O18 2 -2.0 0.9931 0.3393 0.1904 O19 2 -2.0 0.4274 0.2462 0.3529 O20 2 -2.0 0.3866 0.4978 0.4116 O21 2 -2.0 0.1827 0.4747 0.3853 O22 2 -2.0 0.4039 0.3795 0.4059 O23 2 -2.0 0.1907 0.3629 0.4021 O24 2 -2.0 0.2892 0.4112 0.4760 O25 2 -2.0 0.1802 0.4479 0.5685 O26 2 -2.0 0.4021 0.4694 0.5966 O27 2 -2.0 0.1974 0.2503 0.3459 O28 2 -2.0 0.2054 0.3315 0.9469 O29 2 -2.0 0.0696 0.3590 0.9334 O30 2 -2.0 0.1011 0.2550 0.9533 O31 2 -2.0 0.2768 0.2320 0.9137 O32 2 -2.0 0.0818 0.1548 0.0798 O33 2 -2.0 0.0766 0.0362 0.1714 O34 2 -2.0 0.2074 0.1165 0.4281 O35 2 -2.0 0.3970 0.1289 0.3892 O36 2 -2.0 0.1917 0.1492 0.9844 O37 2 -2.0 0.0959 0.1096 0.8882 O38 2 -2.0 0.2978 0.3715 0.8828 O39 2 -2.0 0.3030 0.1275 0.8621 O40 2 -2.0 0.1989 0.0438 0.5593 O41 2 -2.0 0.4144 0.0564 0.5818 O42 2 -2.0 0.3853 0.9245 0.2291 O43 2 -2.0 0.2588 0.9544 0.2675 O44 2 -2.0 0.1171 0.9156 0.2414 O45 2 -2.0 0.5020 0.9461 0.2986 O46 2 -2.0 0.3103 0.0342 0.4894 O47 2 -2.0 0.4198 0.9896 0.3833 O48 2 -2.0 0.1992 0.9823 0.4196 Si O ...................I ZSM-11 I----:----I----:----I----:----I----:----I Synthetic Zeolite, ZSM-11, Nature Vol.275, 119-120 (1978) 20.12 20.12 13.44 90.0 90.0 90.0 I-4M2 7 0 7 15 000000-1 0 0 0-1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 0 1 0-1 0 0 0 0-1 000000 0-1 0 1 0 0 0 0-1 000000 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 Si1 1 4.0 0.0774 0.0774 0.0 Si2 1 4.0 0.1263 0.1930 0.1263 Si3 1 4.0 0.0784 0.2245 0.3477 Si4 1 4.0 0.2833 0.1969 0.1321 Si5 1 4.0 0.3118 0.0742 0.0089 Si6 1 4.0 0.1796 0.1796 0.5000 Si7 1 4.0 0.0770 0.3811 0.3610 O01 2 -2.0 0.0924 0.0 0.0208 O02 2 -2.0 0.0989 0.1207 0.0954 O03 2 -2.0 0.1115 0.2063 0.2422 O04 2 -2.0 0.2051 0.1965 0.1065 O05 2 -2.0 0.3157 0.1273 0.0981 O06 2 -2.0 0.3068 0.0 0.0533 O07 2 -2.0 0.2933 0.2067 0.2500 O08 2 -2.0 0.1126 0.1810 0.4342 O09 2 -2.0 0.2431 0.1814 0.4271 O10 2 -2.0 0.0895 0.3023 0.3707 O11 2 -2.0 0.0 0.2087 0.3441 O12 2 -2.0 0.0 0.3970 0.3836 O13 2 -2.0 0.0892 0.2480 0.0596 O14 2 -2.0 0.1230 0.4198 0.4400 O15 2 -2.0 0.0951 0.4049 0.2500 Si O ...................I ZSM-5 I----:----I----:----I----:----I----:----I Synthetic Zeolite, ZSM-5, J.Phys.Chem. 85, 2238-2243 (1981) 20.07 19.92 13.42 90.0 90.0 90.0 PNMA 3 1 12 26 120012-1 0 0 0-1 0 0 0 1 001200-1 0 0 0 1 0 0 0-1 121212 1 0 0 0-1 0 0 0-1 Si01 1 4.0 0.4232 0.0605 -0.3306 Si02 1 4.0 0.3090 0.0281 -0.1849 Si03 1 4.0 0.2788 0.0602 0.0312 Si04 1 4.0 0.1220 0.0641 0.0326 Si05 1 4.0 0.0728 0.0278 -0.1822 Si06 1 4.0 0.1884 0.0573 -0.3249 Si07 1 4.0 0.4232 -0.1695 -0.3258 Si08 1 4.0 0.3076 -0.1286 -0.1848 Si09 1 4.0 0.2748 -0.1722 0.0366 Si10 1 4.0 0.1199 -0.1729 0.0269 Si11 1 4.0 0.0702 -0.1304 -0.1826 Si12 1 4.0 0.1894 -0.1742 -0.3172 O01 2 -2.0 0.3728 0.0665 -0.2397 O02 2 -2.0 0.3095 0.0621 -0.0761 O03 2 -2.0 0.1993 0.0605 0.0263 O04 2 -2.0 0.1000 0.0571 -0.0817 O05 2 -2.0 0.1183 0.0592 -0.2697 O06 2 -2.0 0.2407 0.0440 -0.2418 O07 2 -2.0 0.3750 -0.1509 -0.2361 O08 2 -2.0 0.3079 -0.1514 -0.0681 O09 2 -2.0 0.1981 -0.1541 0.0324 O10 2 -2.0 0.0909 -0.1652 -0.0751 O11 2 -2.0 0.1230 -0.1427 -0.2632 O12 2 -2.0 0.2529 -0.1660 -0.2393 O13 2 -2.0 0.3112 -0.0519 -0.1823 O14 2 -2.0 0.0790 -0.0526 -0.1743 O15 2 -2.0 0.4091 0.1258 -0.3870 O16 2 -2.0 0.4160 0.0011 -0.4177 O17 2 -2.0 0.3976 -0.1300 -0.4191 O18 2 -2.0 0.1847 0.1295 -0.3824 O19 2 -2.0 0.2037 0.0030 -0.4020 O20 2 -2.0 0.1910 -0.1259 -0.4147 O21 2 -2.0 -0.0016 0.0425 -0.2056 O22 2 -2.0 -0.0016 -0.1565 -0.2078 O23 2 -2.0 0.4277 -0.25 -0.3503 O24 2 -2.0 0.2045 -0.25 -0.3476 O25 2 -2.0 0.2861 -0.25 0.0590 O26 2 -2.0 0.1089 -0.25 0.0580 Si O ...................I ZSM-5-AR I----:----I----:----I----:----I----:----I Synthetic Zeolite, ZSM-5, J.Phys.Chem. 85, 2238-2243 (1981) 20.07 19.92 13.42 90.0 90.0 90.0 PNMA 3 1 16 26 120012-1 0 0 0-1 0 0 0 1 001200-1 0 0 0 1 0 0 0-1 121212 1 0 0 0-1 0 0 0-1 Si01 1 4.0 0.4232 0.0605 -0.3306 Si02 1 4.0 0.3090 0.0281 -0.1849 Si03 1 4.0 0.2788 0.0602 0.0312 Si04 1 4.0 0.1220 0.0641 0.0326 Si05 1 4.0 0.0728 0.0278 -0.1822 Si06 1 4.0 0.1884 0.0573 -0.3249 Si07 1 4.0 0.4232 -0.1695 -0.3258 Si08 1 4.0 0.3076 -0.1286 -0.1848 Si09 1 4.0 0.2748 -0.1722 0.0366 Si10 1 4.0 0.1199 -0.1729 0.0269 Si11 1 4.0 0.0702 -0.1304 -0.1826 Si12 1 4.0 0.1894 -0.1742 -0.3172 Ar 3 0.0 0.5 0.0 0.0 Ar 3 0.0 0.5 0.25 0.0 Ar 3 0.0 0.0 0.25 0.75 Ar 3 0.0 0.25 0.25 0.75 O01 2 -2.0 0.3728 0.0665 -0.2397 O02 2 -2.0 0.3095 0.0621 -0.0761 O03 2 -2.0 0.1993 0.0605 0.0263 O04 2 -2.0 0.1000 0.0571 -0.0817 O05 2 -2.0 0.1183 0.0592 -0.2697 O06 2 -2.0 0.2407 0.0440 -0.2418 O07 2 -2.0 0.3750 -0.1509 -0.2361 O08 2 -2.0 0.3079 -0.1514 -0.0681 O09 2 -2.0 0.1981 -0.1541 0.0324 O10 2 -2.0 0.0909 -0.1652 -0.0751 O11 2 -2.0 0.1230 -0.1427 -0.2632 O12 2 -2.0 0.2529 -0.1660 -0.2393 O13 2 -2.0 0.3112 -0.0519 -0.1823 O14 2 -2.0 0.0790 -0.0526 -0.1743 O15 2 -2.0 0.4091 0.1258 -0.3870 O16 2 -2.0 0.4160 0.0011 -0.4177 O17 2 -2.0 0.3976 -0.1300 -0.4191 O18 2 -2.0 0.1847 0.1295 -0.3824 O19 2 -2.0 0.2037 0.0030 -0.4020 O20 2 -2.0 0.1910 -0.1259 -0.4147 O21 2 -2.0 -0.0016 0.0425 -0.2056 O22 2 -2.0 -0.0016 -0.1565 -0.2078 O23 2 -2.0 0.4277 -0.25 -0.3503 O24 2 -2.0 0.2045 -0.25 -0.3476 O25 2 -2.0 0.2861 -0.25 0.0590 O26 2 -2.0 0.1089 -0.25 0.0580 Si O Ar ...................I ZSM-5-TI I----:----I----:----I----:----I----:----I 20.07 19.92 13.42 90.0 90.0 90.0 PNMA 3 1 12 26 120012-1 0 0 0-1 0 0 0 1 001200-1 0 0 0 1 0 0 0-1 121212 1 0 0 0-1 0 0 0-1 Si01 1 4.0 0.4232 0.0605 -0.3306 Si02 1 4.0 0.3090 0.0281 -0.1849 Si03 1 4.0 0.2788 0.0602 0.0312 Si04 1 4.0 0.1220 0.0641 0.0326 Si05 1 4.0 0.0728 0.0278 -0.1822 Si06 1 4.0 0.1884 0.0573 -0.3249 Si07 1 4.0 0.4232 -0.1695 -0.3258 Si08 1 4.0 0.3076 -0.1286 -0.1848 Si09 1 4.0 0.2748 -0.1722 0.0366 Si10 1 4.0 0.1199 -0.1729 0.0269 Si11 1 4.0 0.0702 -0.1304 -0.1826 Si12 2 4.0 0.1894 -0.1742 -0.3172 O01 3 -2.0 0.3728 0.0665 -0.2397 O02 3 -2.0 0.3095 0.0621 -0.0761 O03 3 -2.0 0.1993 0.0605 0.0263 O04 3 -2.0 0.1000 0.0571 -0.0817 O05 3 -2.0 0.1183 0.0592 -0.2697 O06 3 -2.0 0.2407 0.0440 -0.2418 O07 3 -2.0 0.3750 -0.1509 -0.2361 O08 3 -2.0 0.3079 -0.1514 -0.0681 O09 3 -2.0 0.1981 -0.1541 0.0324 O10 3 -2.0 0.0909 -0.1652 -0.0751 O11 3 -2.0 0.1230 -0.1427 -0.2632 O12 3 -2.0 0.2529 -0.1660 -0.2393 O13 3 -2.0 0.3112 -0.0519 -0.1823 O14 3 -2.0 0.0790 -0.0526 -0.1743 O15 3 -2.0 0.4091 0.1258 -0.3870 O16 3 -2.0 0.4160 0.0011 -0.4177 O17 3 -2.0 0.3976 -0.1300 -0.4191 O18 3 -2.0 0.1847 0.1295 -0.3824 O19 3 -2.0 0.2037 0.0030 -0.4020 O20 3 -2.0 0.1910 -0.1259 -0.4147 O21 3 -2.0 -0.0016 0.0425 -0.2056 O22 3 -2.0 -0.0016 -0.1565 -0.2078 O23 3 -2.0 0.4277 -0.25 -0.3503 O24 3 -2.0 0.2045 -0.25 -0.3476 O25 3 -2.0 0.2861 -0.25 0.0590 O26 3 -2.0 0.1089 -0.25 0.0580 Si Ti O ...................I COESITE :----I----:----I----:----I----:----I----:----I Coesite (SiO2) Gibbs et al.(1977), Z.Kristallogr.,BD.145,1/2 7.135 12.372 7.174 90.00 120.36 90.00 C2/C 0 1 2 5 Si1 1 4.0 0.14027 0.10838 0.07234 Si2 1 4.0 0.50658 0.15796 0.54049 O1 2 2.0 0.0 0.0 0.0 O2 2 2.0 0.5 0.11608 0.75 O3 2 2.0 0.2660 0.12327 0.9400 O4 2 2.0 0.3110 0.10374 0.3280 O5 2 2.0 0.0177 0.21188 0.4784 Si O ...................I STISHOVITE :----I----:----I----:----I----:----I----:----I Stishovite (Rutile-Type SiO2) 4.1772 4.1772 2.6651 90.00 90.00 90.00 P42/MNM 7 1 1 1 000000 1 0 0 0 1 0 0 0-1 000000 0 1 0 1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 121212 1 0 0 0-1 0 0 0 1 121212 1 0 0 0-1 0 0 0-1 121212 0 1 0-1 0 0 0 0 1 121212 0 1 0-1 0 0 0 0-1 Si 1 4.0 0.000 0.000 0.000 O 2 2.0 0.3062 0.3062 0.000 Si O ...................I I-TIO2-II :----I----:----I----:----I----:----I----:----I I-TiO2-II (Alpha-PbO2 Structure) 4.09 5.01 4.34 90.00 90.00 90.00 PBCN 3 1 1 1 121212-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 000012-1 0 0 0 1 0 0 0-1 Ti 1 4.0 0.0000 0.166667 0.25 O 2 2.0 0.25 0.416667 0.416667 Ti O ...................I a-PbO2-SiO2 :----I----:----I----:----I----:----I----:----I alpha PbO2 type SiO2 (Alpha-PbO2 Structure) 238GPa 3.5627 4.5536 4.0018 90.00 90.00 90.00 PBCN 3 1 1 1 121212-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 000012-1 0 0 0 1 0 0 0-1 Si 1 4.0 0.0000 0.15 0.25 O 2 2.0 0.258 0.387 0.42 Si O ...................I RUTIL I----:----I----:----I----:----I----:----I TiO2 Rutile 4.59373 4.59373 2.95812 90.00 90.00 90.00 P42/MNM 7 1 1 1 000000 1 0 0 0 1 0 0 0-1 000000 0 1 0 1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 121212 1 0 0 0-1 0 0 0 1 121212 1 0 0 0-1 0 0 0-1 121212 0 1 0-1 0 0 0 0 1 121212 0 1 0-1 0 0 0 0-1 Ti 1 4.0 0.000 0.000 0.000 O 2 2.0 0.3053 0.3053 0.000 Ti O ...................I ANATASE I----:----I----:----I----:----I----:----I TiO2 Anatase 3.77600 3.77600 9.48600 90.00 90.00 90.00 I41/amd 15 0 1 1 121212-1 0 0 0-1 0 0 0 1 001214 0-1 0 1 0 0 0 0 1 120034 0 1 0-1 0 0 0 0 1 120034-1 0 0 0 1 0 0 0-1 001214 1 0 0 0-1 0 0 0-1 121212 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 001214-1 0 0 0-1 0 0 0-1 120034 1 0 0 0 1 0 0 0-1 000000 0 1 0-1 0 0 0 0-1 121212 0-1 0 1 0 0 0 0-1 121212 1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 120034 0-1 0-1 0 0 0 0 1 001214 0 1 0 1 0 0 0 0 1 Ti 1 4.0 0.0 0.0 0.0 O 2 2.0 0.0 0.0 0.21 Ti O ...................I GE-QUARTZ :----I----:----I----:----I----:----I----:----I Low-Quartz type GeO2 4.9845 4.9845 5.6477 90.00 90.00 120.00 P3121-A 5 0 1 1 000023 0-1 0 1-1 0 0 0 1 000013-1 1 0-1 0 0 0 0 1 000000 1-1 0 0-1 0 0 0-1 000023 0 1 0 1 0 0 0 0-1 000013-1 0 0-1 1 0 0 0-1 Ge 1 4.0 0.452 0.0 0.0 O 2 2.0 0.396 0.298 0.245 Ge O ...................I GE-RUTIL I----:----I----:----I----:----I----:----I GeO2 Rutile 4.393 4.393 2.863 90.00 90.00 90.00 P42/MNM 7 1 1 1 000000 1 0 0 0 1 0 0 0-1 000000 0 1 0 1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 121212 1 0 0 0-1 0 0 0 1 121212 1 0 0 0-1 0 0 0-1 121212 0 1 0-1 0 0 0 0 1 121212 0 1 0-1 0 0 0 0-1 Ge 1 4.0 0.000 0.000 0.000 O 2 2.0 0.3059 0.3059 0.000 Ge O ...................I BADDELEYITE I----:----I----:----I----:----I----:----I zirconia (ZrO2) McCullough & Trueblood (1959) Acta C. 12,507 5.169 5.232 5.341 90.00 99.15 90.00 P21/C 3 1 1 2 001212-1 0 0 0 1 0 0 0-1 000000-1 0 0 0-1 0 0 0-1 001212 1 0 0 0-1 0 0 0 1 Zr 1 4.0 0.2758 0.0404 0.2089 O 2 -2.0 0.069 0.342 0.345 O 3 -2.0 0.451 0.758 0.479 Zr O O ...................I tetragonal ZrO2 I----:----I----:----I----:----I----:----I zirconia (ZrO2) Teufer, Acta Cryst. 15(1962) 1187. 1523K 3.64 3.64 5.27 90.0 90.0 90.0 P42/nmc 0 0 2 4 Zr 1 4.0 0.000 0.000 0.000 Zr 2 4.0 0.500 0.500 0.500 O1 3 -2.0 0.000 0.500 0.185 O2 4 -2.0 0.500 0.000 0.815 O3 5 -2.0 0.000 0.500 0.685 O4 6 -2.0 0.500 0.000 0.315 Zr Zr O O O O ...................I CORUNDUM :----I----:----I----:----I----:----I----:----I Corundum (Alpha-Al2O3) ASTM 10-173 and Wyckoff 4.758 4.758 12.991 90.00 90.00 120.00 R-3C 5 1 1 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 Al 1 3.0 0.000 0.000 0.352 O 2 2.0 0.306 0.000 0.25 Al O ...................I CRO3 I----:----I----:----I----:----I----:----I CrO3 WYCKOFF,"Crystal Structure",Vol.2,P94 5.743 8.557 4.789 90.0 90.0 90.0 AMA 7 0 1 3 000000-1 0 0 0-1 0 0 0 1 120000 1 0 0 0-1 0 0 0 1 120000-1 0 0 0 1 0 0 0 1 001212 1 0 0 0 1 0 0 0 1 001212-1 0 0 0-1 0 0 0 1 121212 1 0 0 0-1 0 0 0 1 121212-1 0 0 0 1 0 0 0 1 Cr 1 6.0 0.250 0.403 0.194 O 2 -2.0 0.000 0.000 0.556 O 2 -2.0 0.250 0.222 0.000 O 2 -2.0 0.250 0.278 0.500 Cr O ...................I CRO3-2 I----:----I----:----I----:----I----:----I CrO3 WYCKOFF,"Crystal Structure",Vol.2,P94 5.743 8.557 4.789 90.0 90.0 90.0 AMA 7 0 1 3 000000-1 0 0 0-1 0 0 0 1 120000 1 0 0 0-1 0 0 0 1 120000-1 0 0 0 1 0 0 0 1 001212 1 0 0 0 1 0 0 0 1 001212-1 0 0 0-1 0 0 0 1 121212 1 0 0 0-1 0 0 0 1 121212-1 0 0 0 1 0 0 0 1 Cr 1 6.0 0.250 0.400 0.500 O 2 -2.0 0.000 0.000 0.883 O 2 -2.0 0.250 0.225 0.433 O 2 -2.0 0.250 0.342 0.800 Cr O ...................I NA2CRO4 I----:----I----:----I----:----I----:----I Na2CrO4 (Cmcm) Wyckoff, Vol.3, 110 5.861 9.259 7.138 90.0 90.0 90.0 Cmcm 7 1 3 2 000012-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 121200 1 0 0 0 1 0 0 0 1 121212-1 0 0 0-1 0 0 0 1 121212-1 0 0 0 1 0 0 0-1 121200 1 0 0 0-1 0 0 0-1 Na1 1 1.0 0.00 0.20 0.25 Na2 1 1.0 0.00 0.5 0.0 Cr 2 6.0 0.00 0.85 0.25 O1 3 -2.0 0.28 0.45 0.25 O2 3 -2.0 0.0 0.25 0.57 Na Cr O ...................I MGF2-RUTILE I----:----I----:----I----:----I----:----I MgF2 (Rutile structure) Baur(1965A) in Baur & Khan (1971) 4.6213 4.6213 3.0159 90.00 90.00 90.00 P42/MNM 7 1 1 1 000000 1 0 0 0 1 0 0 0-1 000000 0 1 0 1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 121212 1 0 0 0-1 0 0 0 1 121212 1 0 0 0-1 0 0 0-1 121212 0 1 0-1 0 0 0 0 1 121212 0 1 0-1 0 0 0 0-1 Mg 1 2.0 0.000 0.000 0.000 F 2 1.0 0.3028 0.3028 0.000 Mg F ...................I CACL2 I----:----I----:----I----:----I----:----I CaCl2 (cassiterite structure) Wycoff 'Crystal structures' 6.24 6.43 4.20 90.00 90.00 90.00 PNNM 3 1 1 1 000000-1 0 0 0-1 0 0 0 1 121212-1 0 0 0 1 0 0 0-1 121212 1 0 0 0-1 0 0 0-1 Ca 1 2.0 0.000 0.000 0.000 Cl 2 1.0 0.275 0.325 0.000 Ca Cl ...................I BASO4 I----:----I----:----I----:----I----:----I BaSO4, Lee et al. Z.Krist. 220, 1-9 (2005) 8.896 5.462 7.171 90.0 90.0 90.0 Pnma 3 1 2 3 120012-1 0 0 0-1 0 0 0 1 001200-1 0 0 0 1 0 0 0-1 121212 1 0 0 0-1 0 0 0-1 Ba 1 2.0 0.1845 0.25 0.1584 S 2 4.0 0.4376 0.75 0.1911 O1 3 2.0 0.3177 0.75 0.0499 O2 3 2.0 0.4193 0.9709 0.3113 O3 3 2.0 0.5882 0.75 0.1074 Ba S O O ...................I SRSO4 I----:----I----:----I----:----I----:----I SrSO4, Crystal Structures (Wyckoff) Vol.3, 45-46 8.359 5.352 6.866 90.0 90.0 90.0 PNMA 3 1 2 3 120012-1 0 0 0-1 0 0 0 1 001200-1 0 0 0 1 0 0 0-1 121212 1 0 0 0-1 0 0 0-1 Sr 1 2.0 0.179 0.25 0.161 S 2 4.0 0.057 0.25 0.695 O1 3 2.0 -0.092 0.25 0.612 O2 3 2.0 0.187 0.25 0.543 O3 3 2.0 0.079 0.034 0.813 Sr S O O ...................I CS2SO4 I----:----I----:----I----:----I----:----I Cs2SO4, Crystal Structures (Wyckoff) Vol.3, 97 8.198 6.218 10.884 90.0 90.0 90.0 PNMA 3 1 3 3 120012-1 0 0 0-1 0 0 0 1 001200-1 0 0 0 1 0 0 0-1 121212 1 0 0 0-1 0 0 0-1 Cs 1 1.0 0.689 0.25 0.417 Cs 1 1.0 0.000 0.25 -0.308 S 2 4.0 0.250 0.25 0.417 O1 3 2.0 0.067 0.25 0.417 O2 3 2.0 0.311 0.25 0.545 O3 3 2.0 0.311 0.053 0.353 Cs S O O ...................I KAL-ALUM I----:----I----:----I----:----I----:----I KAl(SO4)2.12H2O, KAl-alum, Crystal Structures (Wycoff) Vol.3, 873 12.158 12.158 12.158 90.0 90.0 90.0 Pa3 11 1 3 4 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 001212-1 0 0 0 1 0 0 0-1 001212 0 0-1 1 0 0 0-1 0 001212 0-1 0 0 0 1-1 0 0 121200 1 0 0 0-1 0 0 0-1 121200 0 0 1-1 0 0 0-1 0 121200 0 1 0 0 0-1-1 0 0 120012-1 0 0 0-1 0 0 0 1 120012 0 0-1-1 0 0 0 1 0 120012 0-1 0 0 0-1 1 0 0 Al 1 3.0 0.0 0.0 0.0 K 2 1.0 0.5 0.5 0.5 S 3 6.0 0.31 0.31 0.31 O1 4 2.0 0.24 0.24 0.24 O2 4 2.0 0.30 0.27 0.43 Ow1 5 0.0 0.04 0.13 0.30 Ow2 5 0.0 0.02 -0.02 0.16 Al K S O Ow ...................I NAALCL4 I----:----I----:----I----:----I----:----I NaAlCl4, Wycoff Vol.3, P.2 10.36 9.92 6.21 90.00 90.00 90.00 P212121 3 0 2 4 120012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 001212-1 0 0 0 1 0 0 0-1 Na 1 1.0 0.128 0.207 0.677 Al 2 3.0 0.039 0.485 0.204 Cl 1 3 1.0 0.031 0.490 0.552 Cl 2 3 1.0 0.148 0.316 0.105 Cl 3 3 1.0 0.348 0.024 0.923 Cl 4 3 1.0 0.379 0.336 0.577 Na Al Cl ...................I CACL2-RUTILE :----I----:----I----:----I----:----I----:----I Distorted Rutile Type CaCl2 (Pnnm) From Busing (1970) 6.240 6.430 4.20 90.00 90.00 90.00 PNNM 3 1 1 1 000000-1 0 0 0-1 0 0 0 1 121212 1 0 0 0-1 0 0 0-1 121212-1 0 0 0 1 0 0 0-1 Ca 1 2.0 0.000 0.000 0.000 Cl 2 1.0 0.275 0.325 0.000 Ca Cl ...................I PBCL2 :----I----:----I----:----I----:----I----:----I PbCl2 lead chloride Wycoff Crystal structures Vol.1 298 9.030 7.608 4.525 90.00 90.00 90.00 PBNM 3 1 1 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Pb 1 2.0 0.0956 0.2617 0.25 Cl1 2 1.0 0.0742 0.8610 0.25 Cl2 2 1.0 0.8370 0.4768 0.25 Pb Cl ...................I FLUORITE :----I----:----I----:----I----:----I----:----I Fluorite (CaF2,28C) Crystal StructuresVol.1,PP240,by Wyckoff 5.46295 5.46295 5.46295 90.00 90.00 90.00 FM3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 Ca 1 2.0 0 .0 .0 F 2 1.0 .25 .25 .25 Ca F ...................I FLUORITE I----:----I----:----I----:----I----:----I Fluorite CaF2 5.45 5.45 5.45 Fm3m 0 1 1 2 Ca 1 2.0 0.0 0.0 0.0 F 2 -1.0 0.25 0.25 0.25 F 2 -1.0 0.75 0.75 0.75 Ca F ...................I UO2 :----I----:----I----:----I----:----I----:----I UO2 5.44 5.44 5.44 90.00 90.00 90.00 FM-3M 23 1 1 3 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 U 1 4.0 0.0 0.0 0.0 O1 2 2.0 0.267 0.267 0.267 O1 2 2.0 0.62 0.62 0.007 O2 2 2.0 0.59 0.59 0.59 MG O ...................I AG2O :----I----:----I----:----I----:----I----:----I Ag2O, JCPDS-41-1104, Pn3m(Origin choice 2) 4.7263 4.7263 4.7263 90.00 90.00 90.00 PN-3M:2 23 1 1 1 121200-1 0 0 0-1 0 0 0 1 120012-1 0 0 0 1 0 0 0-1 001212 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 001212 0 0 1-1 0 0 0-1 0 121200 0 0-1-1 0 0 0 1 0 120012 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 120012 0-1 0 0 0 1-1 0 0 001212 0 1 0 0 0-1-1 0 0 121200 0-1 0 0 0-1 1 0 0 121200 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 120012 0 1 0-1 0 0 0 0 1 001212 0-1 0 1 0 0 0 0 1 121200 1 0 0 0 0 1 0-1 0 001212-1 0 0 0 0 1 0 1 0 000000-1 0 0 0 0-1 0-1 0 120012 1 0 0 0 0-1 0 1 0 121200 0 0 1 0 1 0-1 0 0 120012 0 0 1 0-1 0 1 0 0 001212 0 0-1 0 1 0 1 0 0 000000 0 0-1 0-1 0-1 0 0 O 1 2.0 .25 .25 .25 Ag 2 1.0 .0 .0 .0 O Ag ...................I CU2O :----I----:----I----:----I----:----I----:----I Cu2O, JCPDS-05-0667, Pn3m(Origin choice 2) 4.2696 4.2696 4.2696 90.00 90.00 90.00 PN-3M:2 23 1 1 1 121200-1 0 0 0-1 0 0 0 1 120012-1 0 0 0 1 0 0 0-1 001212 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 001212 0 0 1-1 0 0 0-1 0 121200 0 0-1-1 0 0 0 1 0 120012 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 120012 0-1 0 0 0 1-1 0 0 001212 0 1 0 0 0-1-1 0 0 121200 0-1 0 0 0-1 1 0 0 121200 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 120012 0 1 0-1 0 0 0 0 1 001212 0-1 0 1 0 0 0 0 1 121200 1 0 0 0 0 1 0-1 0 001212-1 0 0 0 0 1 0 1 0 000000-1 0 0 0 0-1 0-1 0 120012 1 0 0 0 0-1 0 1 0 121200 0 0 1 0 1 0-1 0 0 120012 0 0 1 0-1 0 1 0 0 001212 0 0-1 0 1 0 1 0 0 000000 0 0-1 0-1 0-1 0 0 O 1 2.0 .25 .25 .25 Cu 2 1.0 .0 .0 .0 O Cu ...................I BEO I----:----I----:----I----:----I----:----I BeO, wurtzite structure 2.6983 2.6983 4.3776 90.0 90.0 120.0 P63MC 11 0 1 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 000012 0 1 0 1 0 0 0 0 1 000012-1 0 0-1 1 0 0 0 1 000012 1-1 0 0-1 0 0 0 1 Be 1 1.0 0.6666667 0.3333333 0.0 O 2 2.0 0.6666667 0.3333333 0.375 Be O ...................I PERICLASE I----:----I----:----I----:----I----:----I Periclase (MgO,21C) Crystal StructuresVol.1,PP87-,by Wyckoff 4.2112 4.2112 4.2112 90.00 90.00 90.00 FM3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 Mg 1 2.0 .0 .0 .0 O 2 2.0 .5 .5 .5 Mg O ...................I MGO-(011) I----:----I----:----I----:----I----:----I Periclace (MgO,21C) Crystal Structure,Vol.1,PP87-,by Wyckoff 4.2112 5.955536 5.955536 90.00 90.00 90.00 A 0 1 4 4 Mg 1 2.0 .0 .0 .0 Mg 1 2.0 .0 .5 .0 Mg 1 2.0 .5 .25 .25 Mg 1 2.0 .5 .75 .25 O 2 2.0 .0 .25 .25 O 2 2.0 .0 .75 .25 O 2 2.0 .5 .0 .0 O 2 2.0 .5 .5 .0 Mg O ...................I MGO-(110) I----:----I----:----I----:----I----:----I Periclace (MgO,21C) Crystal Structure,Vol.1,PP87-,by Wyckoff 5.955536 5.955536 4.2112 90.00 90.00 90.00 P1 0 0 8 8 Mg 1 2.0 0.0 0.0 0.0 Mg 1 2.0 0.5 0.0 0.0 Mg 1 2.0 0.0 0.5 0.0 Mg 1 2.0 0.5 0.5 0.0 Mg 1 2.0 0.25 0.25 0.5 Mg 1 2.0 0.75 0.25 0.5 Mg 1 2.0 0.25 0.75 0.5 Mg 1 2.0 0.75 0.75 0.5 O 2 2.0 0.25 0.25 0.0 O 2 2.0 0.75 0.25 0.0 O 2 2.0 0.25 0.75 0.0 O 2 2.0 0.75 0.75 0.0 O 2 2.0 0.0 0.0 0.5 O 2 2.0 0.5 0.0 0.5 O 2 2.0 0.0 0.5 0.5 O 2 2.0 0.5 0.5 0.5 Mg O ...................I CAO I----:----I----:----I----:----I----:----I CaO, Rock Salt Structure, Crystal Data 4.812 4.812 4.812 90.00 90.00 90.00 FM3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 Ca 1 2.0 .0 .0 .0 O 2 2.0 .5 .5 .5 Ca O ...................I SRO I----:----I----:----I----:----I----:----I SrO, Rock Salt Structure, Crystal Data 5.1396 5.1396 5.1396 90.00 90.00 90.00 FM3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 Sr 1 2.0 .0 .0 .0 O 2 2.0 .5 .5 .5 Sr O ...................I BAO I----:----I----:----I----:----I----:----I BaO, Rock Salt Structure, Crystal Data 5.53912 5.53912 5.53912 90.00 90.00 90.00 FM3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 Ba 1 2.0 .0 .0 .0 O 2 2.0 .5 .5 .5 Ba O ...................I FEO I----:----I----:----I----:----I----:----I FeO, Rock Salt Structure, JCPDS-06-0615 4.307 4.307 4.307 90.00 90.00 90.00 FM3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 Fe 1 2.0 .0 .0 .0 O 2 2.0 .5 .5 .5 Fe O ...................I NACL I----:----I----:----I----:----I----:----I NaCl (Rock Salt), Crystal Data 5.6402 5.6402 5.6402 90.00 90.00 90.00 FM3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 Na 1 2.0 .0 .0 .0 Cl 2 2.0 .5 .5 .5 Na Cl ...................I KCL I----:----I----:----I----:----I----:----I KCl (Rock Salt), Crystal Data 6.29294 6.29294 6.29294 90.00 90.00 90.00 FM3M 23 1 1 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 K 1 2.0 .0 .0 .0 Cl 2 2.0 .5 .5 .5 K Cl ...................I CSCL I----:----I----:----I----:----I----:----I CsCl (CsCl Str.) 4.11000 4.11000 4.11000 90.00 90.00 90.00 PM3M 0 1 1 1 Cs 1 2.0 .5 .5 .5 Cl 2 2.0 .0 .0 .0 Cs Cl ...................I CAO-CSCL I----:----I----:----I----:----I----:----I CaO (CsCl Str. 70GPa) 2.65000 2.65000 2.65000 90.00 90.00 90.00 PM3M 0 1 1 1 Ca 1 2.0 .5 .5 .5 O 2 2.0 .0 .0 .0 Ca O ...................I ANDALUSITE I----:----I----:----I----:----I----:----I Andalusite (Al2 Si O5) Winter ... Am.Min.,Vol.64,P573 7.7980 7.9031 5.5566 90.00 90.00 90.00 PNNM 3 1 3 4 000000-1 0 0 0-1 0 0 0 1 121212 1 0 0 0-1 0 0 0-1 121212-1 0 0 0 1 0 0 0-1 Al1 1 3.0 0.0000 0.0000 0.2419 Al2 1 3.0 0.3705 0.1391 0.5000 Si 2 4.0 0.2460 0.2520 0.0000 O1 3 2.0 0.4233 0.3629 0.5 O2 3 2.0 0.4246 0.3629 0.0000 O3 3 2.0 0.1030 0.4003 0.0000 O4 3 2.0 0.2305 0.1339 0.2394 Al Si O O O O ...................I SILLIMANITE I----:----I----:----I----:----I----:----I Sillimanite (Al2 Si O5) Winter ... Am.Min.,Vol.64,P573 7.4883 7.6808 5.7774 90.00 90.00 90.00 PBNM 3 1 3 4 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Al1 1 3.0 0.0000 0.0000 0.0000 Al2 1 3.0 0.1417 0.3449 0.2500 Si 2 4.0 0.1533 0.3402 0.7500 O1 3 2.0 0.3605 0.4094 0.75 O2 3 2.0 0.3569 0.4341 0.2500 O3 3 2.0 0.4763 0.0015 0.7500 O4 3 2.0 0.1252 0.2230 0.5145 Al Si O O O O ...................I KYANITE I----:----I----:----I----:----I----:----I Kynaite (Al2SiO5) Winter ... Am.Min.,Vol64,P573 7.1262 7.8520 5.5724 89.99 101.11 106.03 P-1 0 0 6 10 Si1 1 4.0 0.2962 0.0649 0.7066 Si2 1 4.0 0.2910 0.3317 0.1892 Al1 2 3.0 0.3254 0.7040 0.4582 Al2 2 3.0 0.2974 0.6989 0.9505 Al3 2 3.0 0.0998 0.3862 0.6403 Al4 2 3.0 0.1120 0.9175 0.1649 OA 3 2.0 0.1095 0.1468 0.1288 OB 3 2.0 0.1230 0.6856 0.1812 OC 3 2.0 0.2747 0.4545 0.9547 OD 3 2.0 0.2831 0.9354 0.9353 OF 3 2.0 0.1219 0.6307 0.6389 OG 3 2.0 0.2822 0.4453 0.4288 OH 3 2.0 0.2915 0.9467 0.4659 OK 3 2.0 0.5008 0.2749 0.2440 OE 3 2.0 0.1084 0.1520 0.6669 OM 3 2.0 0.5015 0.2312 0.7553 Si Al O O O O ...................I C-ORTHOCLASE I----:----I----:----I----:----I----:----I C-Orthoclase (KAlSi3O8) From Prince Am.Min.58,P500(1973) 7.369 14.738 7.369 90.00 90.000 90.00 C2/M 0 0 3 5 T1 1 4.0 0.0095 0.1842 0.2247 T2 1 4.0 0.7085 0.1176 0.3446 K 2 3.0 0.2840 0.0000 0.1388 OA1 3 2.0 0.0000 0.1451 0.0000 OA2 3 2.0 0.6365 0.0000 0.2853 OB 3 2.0 0.8256 0.1459 0.2279 OC 3 2.0 0.0353 0.3118 0.2599 OD 3 2.0 0.1818 0.1252 0.4080 Si K O O O O ...................I ORTHOCLASE I----:----I----:----I----:----I----:----I Orthoclase (KAlSi3O8) Prince .. Am.Min.,Vol58,P500 (1973) 8.5632 12.963 7.2099 90.00 116.073 90.00 C2/M 0 0 3 5 T1 1 4.0 0.0095 0.1842 0.2247 T2 1 4.0 0.7085 0.1176 0.3446 K 2 3.0 0.2840 0.0000 0.1388 OA1 3 2.0 0.0000 0.1451 0.0000 OA2 3 2.0 0.6365 0.0000 0.2853 OB 3 2.0 0.8256 0.1459 0.2279 OC 3 2.0 0.0353 0.3118 0.2599 OD 3 2.0 0.1818 0.1252 0.4080 Si K O O O O ...................I ALBITE I----:----I----:----I----:----I----:----I Albite (NaAlSi3O8) Wainwrigt(in Smith (1974)Feldspar Miner.) 8.1520 12.784 7.165 94.28 116.67 87.74 C-1 0 0 5 8 T1O 1 4.0 0.0089 0.1682 0.2080 T1M 1 4.0 0.0037 0.8205 0.2374 T2O 1 4.0 0.6917 0.1102 0.3147 T2M 1 4.0 0.6815 0.8818 0.3607 Na 2 1.0 0.2683 0.9890 0.1463 OA1 3 2.0 0.0048 0.1312 0.9662 OA2 3 2.0 0.5922 0.9973 0.2809 OBO 3 2.0 0.8125 0.1099 0.1902 OBM 3 2.0 0.8196 0.8512 0.2583 OCO 3 2.0 0.0128 0.3012 0.2708 OCM 3 2.0 0.0239 0.6939 0.2291 ODO 3 2.0 0.2073 0.1089 0.3891 ODM 3 2.0 0.1840 0.8681 0.4368 Si Na O O O O ...................I LT-ALBITE' I----:----I----:----I----:----I----:----I LT-Albite (NaAlSi3O8:970C) Winter .. Am.Min.,V62,P921(1977) 8.1520 12.784 7.165 94.28 116.67 87.74 C-1 0 0 5 8 T1O 2 3.0 0.0089 0.1682 0.2080 T1M 1 4.0 0.0037 0.8205 0.2374 T2O 1 4.0 0.6917 0.1102 0.3147 T2M 1 4.0 0.6815 0.8818 0.3607 Na 3 1.0 0.2683 0.9890 0.1463 OA1 4 2.0 0.0048 0.1312 0.9662 OA2 4 2.0 0.5922 0.9973 0.2809 OBO 4 2.0 0.8125 0.1099 0.1902 OBM 4 2.0 0.8196 0.8512 0.2583 OCO 4 2.0 0.0128 0.3012 0.2708 OCM 4 2.0 0.0239 0.6939 0.2291 ODO 4 2.0 0.2073 0.1089 0.3891 ODM 4 2.0 0.1840 0.8681 0.4368 Si Al Na O O O O ...................I HT-ALBITE I----:----I----:----I----:----I----:----I HT-Albite (NaAlSi3O8:970C) Winter .. Am.Min.,V62,P921(1977) 8.2770 12.860 7.181 93.33 116.15 87.56 C-1 0 0 5 8 T1O 1 4.0 0.0098 0.1747 0.2113 T1M 1 4.0 0.0058 0.8200 0.2370 T2O 1 4.0 0.6997 0.1135 0.3252 T2M 1 4.0 0.6911 0.8830 0.3596 Na 2 1.0 0.2782 0.9883 0.1468 OA1 3 2.0 0.0045 0.1371 0.9717 OA2 3 2.0 0.6078 0.0001 0.2841 OBO 3 2.0 0.8155 0.1223 0.2012 OBM 3 2.0 0.8252 0.8531 0.2549 OCO 3 2.0 0.0225 0.3080 0.2679 OCM 3 2.0 0.0298 0.6947 0.2466 ODO 3 2.0 0.2014 0.1136 0.3934 ODM 3 2.0 0.1795 0.8706 0.4280 Si Na O O O O ...................I LT-ALBITE I----:----I----:----I----:----I----:----I LT-Albite (NaAlSi3O8:25C) Winter .. Am.Min.,V62,P921(1977) 8.1520 12.784 7.165 94.28 116.67 87.74 C-1 0 0 5 8 T1O 2 3.0 0.0089 0.1682 0.2080 T1M 1 4.0 0.0037 0.8205 0.2374 T2O 1 4.0 0.6917 0.1102 0.3147 T2M 1 4.0 0.6815 0.8818 0.3607 Na 3 1.0 0.2683 0.9890 0.1463 OA1 4 2.0 0.0048 0.1312 0.9662 OA2 4 2.0 0.5922 0.9973 0.2809 OBO 4 2.0 0.8125 0.1099 0.1902 OBM 4 2.0 0.8196 0.8512 0.2583 OCO 4 2.0 0.0128 0.3012 0.2708 OCM 4 2.0 0.0239 0.6939 0.2291 ODO 4 2.0 0.2073 0.1089 0.3891 ODM 4 2.0 0.1840 0.8681 0.4368 Si Al Na O O O O ...................I MEGAW-AB I----:----I----:----I----:----I----:----I PLAGIO MEGAW CELL ALBITE 8.152 7.715 12.743 37.233 43.368 55.881 P 1 0 0 10 16 Si 1 4.0 0.9458 0.4036 0.2374 Si 1 4.0 0.0542 0.5964 0.7626 Si 1 4.0 0.2668 0.90570 0.3147 Si 1 4.0 0.7332 0.09430 0.6853 Si 1 4.0 0.4390 0.40290 0.3607 Si 1 4.0 0.5610 0.59710 0.6393 Al 2 3.0 0.6327 0.1284 0.208 Al 2 3.0 0.3673 0.8716 0.792 Na 3 2.0 0.1330 0.83170 0.1463 Na 3 2.0 0.8670 0.16830 0.8537 O 4 2.0 0.9074 0.2962 0.9662 O 4 2.0 0.0926 0.7038 0.0338 O 4 2.0 0.3140 0.71370 0.2809 O 4 2.0 0.6860 0.28630 0.7191 O 4 2.0 0.5124 0.0296 0.1902 O 4 2.0 0.4876 0.9704 0.8098 O 4 2.0 0.7101 0.44410 0.2583 O 4 2.0 0.2899 0.55590 0.7417 O 4 2.0 0.4408 0.3316 0.2708 O 4 2.0 0.5592 0.6684 0.7292 O 4 2.0 0.1009 0.15870 0.2291 O 4 2.0 0.8991 0.84130 0.7709 O 4 2.0 0.7093 0.82870 0.3891 O 4 2.0 0.2907 0.17130 0.6109 O 4 2.0 0.8791 0.2994 0.4368 O 4 2.0 0.1209 0.7006 0.5632 Si Al Na O ...................I MONALBITE I----:----I----:----I----:----I----:----I Monalbite (NaAlSi3O8:1060C) Winter...Am.Min.,V64,P409 (1979) 8.2970 12.994 7.144 90.03 116.01 89.99 C2/M 0 0 3 5 T1 1 4.0 0.0084 0.1787 0.2236 T2 1 4.0 0.6975 0.1166 0.3421 Na 2 1.0 0.2806 0.9830 0.1408 OA1 3 2.0 0.0000 0.1411 0.0000 OA2 3 2.0 0.6126 0.0000 0.2852 OBO 3 2. 0.8227 0.1366 0.2246 CO 3 2.0 0.0294 0.3049 0.2537 DO 3 2.0 0.1873 0.1233 0.4044 Si Na O O O O ...................I REEDMERGNERITE I----:----I----:----I----:----I----:----I Reedmergnerite NaBSi3O8 M.E.Fleet, Am.Min.,V77,P76(1992) 7.8388 12.373 6.8082 93.324 116.381 92.014 C-1 0 1 5 8 Na 1 1.0 0.2582 0.0075 0.1330 B 2 3.0 0.0121 0.1616 0.2215 Si 3 4.0 0.00585 0.80969 0.20966 Si 3 4.0 0.70278 0.10177 0.32033 Si 3 4.0 0.68471 0.86450 0.35438 O 4 2.0 0.0077 0.1363 0.0037 O 4 2.0 0.5931 0.9813 0.2757 O 4 2.0 0.8449 0.0989 0.2116 O 4 2.0 0.8161 0.8349 0.2336 O 4 2.0 0.0068 0.2765 0.2733 O 4 2.0 0.0290 0.6798 0.2060 O 4 2.0 0.1904 0.1186 0.3829 O 4 2.0 0.1921 0.8680 0.4171 Na B Si O O O O ...................I MARINKOITE I----:----I----:----I----:----I----:----I Marinkoite NaB(SiO4) Solkolova et al.(2001) Canad. Mineral. 39, 159 13.8964 13.8964 7.7001 90.0 90.0 120.0 P63 5 0 11 12 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 Si 1 +4.0 0.87861 0.78275 0.3325 Si 1 +4.0 0.78805 0.55086 0.7395 Si 1 +4.0 0.43112 0.54549 0.7456 B 2 +3.0 0.5524 0.7657 0.8665 B 2 +3.0 0.5670 0.4537 0.8673 B 2 +3.0 0.1206 0.2191 0.2137 Na 3 +1.0 0.0 0.0 0.0534 Na 3 +1.0 0.6542 0.6668 0.5673 Na 3 +1.0 0.333333 0.666667 0.5246 Na 3 +1.0 0.666667 0.333333 0.5233 Na 3 +1.0 0.3115 0.3262 0.5023 O 4 -2.0 0.8652 0.6626 0.2871 O 4 -2.0 0.5389 0.5350 0.7911 O 4 -2.0 0.8012 0.6714 0.7847 O 4 -2.0 0.8692 0.5288 0.8639 O 4 -2.0 0.0083 0.8777 0.3118 O 4 -2.0 0.3931 0.5113 0.5456 O 4 -2.0 0.3269 0.4647 0.8683 O 4 -2.0 0.8429 0.7873 0.5327 O 4 -2.0 0.6589 0.4559 0.7671 O 4 -2.0 0.8245 0.5479 0.5418 O 4 -2.0 0.4648 0.6758 0.7626 O 4 -2.0 0.7998 0.8064 0.2049 Si B Na O O O O ...................I NABSIO4-H I----:----I----:----I----:----I----:----I NaBSiO4 hexagonal Sakolova Doklady 1992, 319 879 8.035 8.035 7.703 90.0 90.0 1 120.0 P63 5 0 5 4 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 Si 1 +4.0 0.3146 0.3393 0.0178 B 2 +3.0 0.311 0.340 0.391 Na 3 +1.0 0.0 0.0 0.232 Na 3 +1.0 0.333333 0.666667 0.699 Na 3 +1.0 0.333333 0.666667 0.270 O 4 -2.0 0.071 0.541 0.470 O 4 -2.0 0.138 0.252 0.474 O 4 -2.0 0.271 0.371 0.221 O 4 -2.0 0.190 0.396 0.893 Si B Na O O O O ...................I HEXANORTHITE I----:----I----:----I----:----I----:----I Hexagonal Anorthite (Hex-CaAl2Si2O8) 5.110 5.110 14.73 90.0 90.0 120.0 P63/MCM 11 1 2 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000-1 0 0-1 1 0 0 0 1 000000 1-1 0 0-1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 Ca 1 2.0 0.0 0.0 0.0 T 2 3.5 0.333333 0.666667 0.1375 O1 3 2.0 0.333333 0.666667 0.25 O2 3 2.0 0.370 0.0 0.100 Ca T O ...................I HEXCELSIAN I----:----I----:----I----:----I----:----I Hexagonal Celsian (Hex-BaAl2Si2O8: 450C) Takeuchi 5.31 5.31 7.81 90.0 90.0 120.0 P6/MMM 11 1 2 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000-1 0 0-1 1 0 0 0 1 000000 1-1 0 0-1 0 0 0 1 000000-1 0 0 0-1 0 0 0 1 000000 0 1 0-1 1 0 0 0 1 000000 1-1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 Ba 1 2.0 0.0 0.0 0.0 T 2 3.5 0.333333 0.666667 0.288 O1 3 2.0 0.333333 0.666667 0.5 O2 3 2.0 0.500 0.0 0.209 Ba T O O2 : DISORDRED X=0.45 (1/2) ...................I DANBURITE I----:----I----:----I----:----I----:----I Danburite (CaB2Si2O8) Sugiyama & Takeuchi (1985) 298K 8.037 8.757 7.7218 90.00 90.00 90.00 Pnam 3 1 3 5 121212 1 0 0 0-1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200-1 0 0 0 1 0 0 0-1 Ca 1 2.0 0.38555 0.07648 0.25 B 2 3.0 0.2589 0.4192 0.4206 Si 3 4.0 0.05333 0.19250 -0.05574 O 4 2.0 0.19291 0.06797 -0.00324 O 4 2.0 0.12632 0.36496 -0.04233 O 4 2.0 0.39965 0.31351 0.07820 O 4 2.0 0.5137 0.6640 0.25 O 4 2.0 0.1838 0.4282 0.25 Ca B Si O O ...................I DANBURITE I----:----I----:----I----:----I----:----I Danburite (CaB2Si2O8) Wyckoff Xtal Structure, Vol.3, 171-172 8.02 8.760 7.73 90.00 90.00 90.00 PNAM 3 1 3 5 121212 1 0 0 0-1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200-1 0 0 0 1 0 0 0-1 Ca 1 2.0 -.125 0.437 0.25 Si 2 4.0 0.058 0.187 -.062 B 3 3.0 0.187 -.062 -.125 O1 4 2.0 0.200 0.100 0.00 O2 4 2.0 0.139 0.375 -.028 O3 4 2.0 -.083 0.187 0.083 O4 4 2.0 0.00 -.187 0.25 O5 4 2.0 -.25 0.062 0.25 Ca Si B O O ...................I PETALITE I----:----I----:----I----:----I----:----I Petalite (LiAlSi4O10) Effenberger (1980) TMPM 27, 129-142. 11.7540 5.1395 7.6296 90. 113.04 90. P2A 1 1 4 6 120000-1 0 0 0 1 0 0 0-1 Li 1 1.0 0.25 0.25820 0 Al 2 3.0 0.25 0.75664 0 Si 3 4.0 0.99816 0.51279 0.28984 Si 3 4.0 0.14775 0.00993 0.28962 O 4 2.0 0 0.5 0.5 O 4 2.0 0.25 0.96385 0.5 O 4 2.0 0.09392 0.30163 0.26980 O 4 2.0 0.36166 0.53587 0.13425 O 4 2.0 0.03788 0.80112 0.25177 O 4 2.0 0.20741 0.97774 0.13486 Li Al Si O O ...................I HP-NAALSIO4 I----:----I----:----I----:----I----:----I NaAlSi04 (CaFe2O4 Str.) Yamada et al.(1983),Min.Mag.,47,P177 10.1546 8.6642 2.7385 90.00 90.00 90.00 PBNM 3 1 3 4 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Na 1 1.0 0.661 0.764 0.75 M1 2 3.5 0.890 0.577 0.2500 M2 3 3.5 0.398 0.556 0.2500 O1 4 2.0 0.365 0.697 0.75 O2 4 2.0 0.018 0.612 0.7500 O3 4 2.0 0.201 0.461 0.2500 O4 4 2.0 0.430 0.438 0.75 Na Si Al O O O ...................I HY-MG2SIO4 I----:----I----:----I----:----I----:----I Mg2SiO4(CaFe2O4 Str.)IOS-DLS:Yamada et al.(1983),XD:ON-GOING 10.154 8.4312 2.7385 90.00 90.00 90.00 PBNM 3 1 3 4 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 Mg8 1 2.0 0.6608 0.7459 0.75 Mg6 2 2.0 0.3913 0.5725 0.25 Si 3 4.0 0.8890 0.5744 0.25 O1 4 2.0 0.3263 0.7434 0.75 O2 4 2.0 0.0128 0.6128 0.75 O3 4 2.0 0.1962 0.4972 0.25 O4 4 2.0 0.4124 0.4016 0.75 Mg Mg Si O O O O ...................I HOLLANDITE I----:----I----:----I----:----I----:----I Hollandite (KAlSi3O8 : 120Kb, 900K) 9.38 9.38 2.74 90.0 90.0 90.0 I4/M 3 1 2 2 000000-1 0 0 0-1 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 K 1 1.0 0.0 0.0 0.5 T 2 3.5 0.167 0.384 0.0 O1 3 2.0 0.208 0.152 0.0 O2 3 2.0 0.152 0.542 0.0 K T O ...................I HP-KALSI3O8 I----:----I----:----I----:----I----:----I KAlSi3O8(Hollandite Str.)Yamada et al.(1984)Min.J.Vol.12,P29 9.3244 9.3244 2.7227 90.0 90.0 90.0 I4/M 3 1 2 2 000000-1 0 0 0-1 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 K 1 1.0 0.0 0.0 0.5 T 2 3.5 0.348 0.170 0.0 O1 3 2.0 0.143 0.219 0.0 O2 3 2.0 0.541 0.162 0.0 K T O ...................I CaA I----:----I----:----I----:----I----:----I Ca A Zeorite (PSf) (J.Am.Chem.Soc.,Vol 105,No.5,1983) 24.443 24.443 24.443 90.00 90.00 90.00 FM3c 23 1 1 1 000000 1 0 0 0 1 0 0 0 1 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 000000 0 0 1-1 0 0 0-1 0 000000 0 0-1-1 0 0 0 1 0 000000 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 000000 0-1 0 0 0 1-1 0 0 000000 0 1 0 0 0-1-1 0 0 000000 0-1 0 0 0-1 1 0 0 121212 0 1 0 1 0 0 0 0-1 121212 0-1 0-1 0 0 0 0-1 121212 0 1 0-1 0 0 0 0 1 121212 0-1 0 1 0 0 0 0 1 121212 1 0 0 0 0 1 0-1 0 121212-1 0 0 0 0 1 0 1 0 121212-1 0 0 0 0-1 0-1 0 121212 1 0 0 0 0-1 0 1 0 121212 0 0 1 0 1 0-1 0 0 121212 0 0 1 0-1 0 1 0 0 121212 0 0-1 0 1 0 1 0 0 121212 0 0-1 0-1 0-1 0 0 Si 1 4.0 0. 0.0927 0.1838 Al 2 3.0 0. 0.1869 0.0899 Ca 3 2.0 0.1029 0.1029 0.1029 Ca 3 2.0 0.0786 0.0786 0.0786 O 4 -2.0 0. 0.1076 0.2469 O 4 -2.0 0. 0.1422 0.1461 O 4 -2.0 0.0535 0.0581 0.1677 Si Al Ca O ...................I I----:----I----:----I----:----I----:----I...................I PYROPE I----:----I----:----I----:----I----:----I Pyrope(Mg3Al2Si3O12)Hazen & Finger(1978),Am.Min.,Vol.63,P297 11.456 11.456 11.456 90.00 90.00 90.00 IA3D 23 1 3 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 001212-1 0 0 0 1 0 0 0-1 001212 0 0-1 1 0 0 0-1 0 001212 0-1 0 0 0 1-1 0 0 121200 1 0 0 0-1 0 0 0-1 121200 0 0 1-1 0 0 0-1 0 121200 0 1 0 0 0-1-1 0 0 120012-1 0 0 0-1 0 0 0 1 120012 0 0-1-1 0 0 0 1 0 120012 0-1 0 0 0-1 1 0 0 141414 1 0 0 0 0 1 0 1 0 141414 0 1 0 1 0 0 0 0 1 141414 0 0 1 0 1 0 1 0 0 341434 1 0 0 0 0-1 0-1 0 341434 0 1 0-1 0 0 0 0-1 341434 0 0 1 0-1 0-1 0 0 343414-1 0 0 0 0 1 0-1 0 343414 0-1 0 1 0 0 0 0-1 343414 0 0-1 0 1 0-1 0 0 143434-1 0 0 0 0-1 0 1 0 143434 0-1 0-1 0 0 0 0 1 143434 0 0-1 0-1 0 1 0 0 Mg 1 2.0 .125 .000 .250 Al 2 3.0 .000 .000 .000 Si 3 4.0 .375 .000 .250 O 4 2.0 .0328 .0502 .6534 Mg Al Si O ...................I GROSSULARITE I----:----I----:----I----:----I----:----I Grossularite (Ca3Al2Si3O12) Meagher(1975)Am.Min.,Vol.60,P218 11.846 11.846 11.846 90.00 90.00 90.00 IA3D 23 1 3 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 001212-1 0 0 0 1 0 0 0-1 001212 0 0-1 1 0 0 0-1 0 001212 0-1 0 0 0 1-1 0 0 121200 1 0 0 0-1 0 0 0-1 121200 0 0 1-1 0 0 0-1 0 121200 0 1 0 0 0-1-1 0 0 120012-1 0 0 0-1 0 0 0 1 120012 0 0-1-1 0 0 0 1 0 120012 0-1 0 0 0-1 1 0 0 141414 1 0 0 0 0 1 0 1 0 141414 0 1 0 1 0 0 0 0 1 141414 0 0 1 0 1 0 1 0 0 341434 1 0 0 0 0-1 0-1 0 341434 0 1 0-1 0 0 0 0-1 341434 0 0 1 0-1 0-1 0 0 343414-1 0 0 0 0 1 0-1 0 343414 0-1 0 1 0 0 0 0-1 343414 0 0-1 0 1 0-1 0 0 143434-1 0 0 0 0-1 0 1 0 143434 0-1 0-1 0 0 0 0 1 143434 0 0-1 0-1 0 1 0 0 Ca 1 2.0 .125 .000 .250 Al 2 3.0 .000 .000 .000 Si 3 4.0 .375 .000 .250 O 4 2.0 .0380 .0447 .6512 Ca Al Si O ...................I LT-LEUCITE I----:----I----:----I----:----I----:----I LT-Leucite (KAlSi2O6,Z=16), Wyckoff Vol.4, 400-401 12.98 12.98 13.68 90.0 90.0 90.0 I41/A 7 0 4 1 000000-1 0 0 0-1 0 0 0 1 001214 1 0 0 0 1 0 0 0-1 001214-1 0 0 0-1 0 0 0-1 000000 0-1 0 1 0 0 0 0-1 000000 0 1 0-1 0 0 0 0-1 001214 0-1 0 1 0 0 0 0 1 001214 0 1 0-1 0 0 0 0 1 K 1 1.0 .107 .110 .140 Al 2 3.0 .161 .411 .125 Si 3 4.0 .125 .161 .411 Si2 3 4.0 .090 .625 .161 O 4 2.0 .1033 .1322 .7200 K Al Si Si O OXYGEN POSITION FROM HT-LEUCITE ...................I HT-LEUCITE I----:----I----:----I----:----I----:----I HT-Leucite(KAlSi2O6:635K)Peacor(1968)Zeit.Krist.,BD.127,S213 13.43 13.43 13.43 90.00 90.00 90.00 IA3D 23 1 2 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 001212-1 0 0 0 1 0 0 0-1 001212 0 0-1 1 0 0 0-1 0 001212 0-1 0 0 0 1-1 0 0 121200 1 0 0 0-1 0 0 0-1 121200 0 0 1-1 0 0 0-1 0 121200 0 1 0 0 0-1-1 0 0 120012-1 0 0 0-1 0 0 0 1 120012 0 0-1-1 0 0 0 1 0 120012 0-1 0 0 0-1 1 0 0 141414 1 0 0 0 0 1 0 1 0 141414 0 1 0 1 0 0 0 0 1 141414 0 0 1 0 1 0 1 0 0 341434 1 0 0 0 0-1 0-1 0 341434 0 1 0-1 0 0 0 0-1 341434 0 0 1 0-1 0-1 0 0 343414-1 0 0 0 0 1 0-1 0 343414 0-1 0 1 0 0 0 0-1 343414 0 0-1 0 1 0-1 0 0 143434-1 0 0 0 0-1 0 1 0 143434 0-1 0-1 0 0 0 0 1 143434 0 0-1 0-1 0 1 0 0 K 1 1.0 .125 .125 .125 T 2 3.5 .125 .6622 .5878 O 3 2.0 .1033 .1322 .7200 K T O ...................I KALSILITE I----:----I----:----I----:----I----:----I Kalsilite(KAlSiO4)Perrotta & Smith(1965)Min.Mag.,Vol.35,P588 5.159 5.159 8.7032 90.0 90.0 120.0 P63 5 0 3 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 K 1 1.0 0.0 0.0 0.25 Si 2 4.0 0.333333 0.666667 0.437 Al 3 3.0 0.333333 0.666667 0.055 O1 4 2.0 0.334 0.716 0.259 O2 4 2.0 0.617 0.013 0.995 K Si Al O ...................I HEX-KALSIO4 I----:----I----:----I----:----I----:----I Hexagonal-KAlSiO4 Dollase&Freeborn(1977)Am.Min.,Vol.62,P336 5.153 5.153 8.682 90.0 90.0 120.0 P63MC 11 0 3 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 000012 0 1 0 1 0 0 0 0 1 000012-1 0 0-1 1 0 0 0 1 000012 1-1 0 0-1 0 0 0 1 K 1 1.0 0.0 0.0 0.25 Si 2 4.0 0.333333 0.666667 0.437 Al 3 3.0 0.333333 0.666667 0.056 O1 4 2.0 0.333333 0.666667 0.258 O2 4 2.0 0.540 0.080 0.993 K Si Al O O1 : DISORDRED Y=0.720 (1/6) O2 : DISORDRED X=0.614, Y=0.019 (1/2) ...................I HT-CARNEGIEITE I----:----I----:----I----:----I----:----I HT-Carnegieite (NaAlSiO4,Z=4,760C), Wycoff Vol.4, 168-169 7.38 7.38 7.38 90.0 90.0 90.0 P213 11 0 3 2 121200 1 0 0 0-1 0 0 0-1 001212-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0 1 000000 0 0 1 1 0 0 0 1 0 121200 0 0 1-1 0 0 0-1 0 001212 0 0-1 1 0 0 0-1 0 120012 0 0-1-1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 121200 0 1 0 0 0-1-1 0 0 001212 0-1 0 0 0 1-1 0 0 120012 0-1 0 0 0-1 1 0 0 Na 1 1.0 0.744 0.744 0.744 Al 2 3.0 0.258 0.258 0.258 Si 3 4.0 0.000 0.000 0.000 O1 4 2.0 0.125 0.125 0.125 O2 4 2.0 0.658 0.644 0.055 Na Al Si O ...................I K2SISI3O9 I----:----I----:----I----:----I----:----I K2Si[6]Si[4]3O9(K2TiSi3O9st)Swanson&(1983),Am.Min,Vol68,P581 6.6124 6.6124 9.5102 90.0 90.0 120.0 P63/M 5 1 3 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 K 1 1.0 0.333333 0.666667 0.05778 Si1 2 4.0 0.0 0.0 0.0 Si2 2 4.0 0.36532 0.23343 0.25 O1 3 2.0 0.49150 0.07339 0.25 O2 3 2.0 0.23203 0.20907 0.10611 K Si O ...................I ANALCITE I----:----I----:----I----:----I----:----I Analcite (NaAlSi2O6EH2O) Zeolite 13.43 13.43 13.43 90.00 90.00 90.00 IA3D 23 1 3 1 121200 1 0 0 0-1 0 0 0-1 001212-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0 1 000000 0 0 1 1 0 0 0 1 0 121200 0 0 1-1 0 0 0-1 0 001212 0 0-1 1 0 0 0-1 0 120012 0 0-1-1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 121200 0 1 0 0 0-1-1 0 0 001212 0-1 0 0 0 1-1 0 0 120012 0-1 0 0 0-1 1 0 0 141414 1 0 0 0 0 1 0 1 0 341434 1 0 0 0 0-1 0-1 0 343414-1 0 0 0 0 1 0-1 0 143434-1 0 0 0 0-1 0 1 0 141414 0 1 0 1 0 0 0 0 1 341434 0 1 0-1 0 0 0 0-1 343414 0-1 0 1 0 0 0 0-1 143434 0-1 0-1 0 0 0 0 1 141414 0 0 1 0 1 0 1 0 0 341434 0 0 1 0-1 0-1 0 0 343414 0 0-1 0 1 0-1 0 0 143434 0 0-1 0-1 0 1 0 0 Na 1 1.0 0.125 0.0 0.25 T 2 4.0 0.66239 -.41239 0.125 H2O 3 0.0 0.125 0.125 0.125 O 4 -2.0 0.10506 0.13490 0.71976 Na Si H2O O ...................I SI-ANALCITE I----:----I----:----I----:----I----:----I Silica-Analcite (ƒSISi2O6Eƒ) Zeolite 13.43 13.43 13.43 90.00 90.00 90.00 IA3D 23 1 1 1 121200 1 0 0 0-1 0 0 0-1 001212-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0 1 000000 0 0 1 1 0 0 0 1 0 121200 0 0 1-1 0 0 0-1 0 001212 0 0-1 1 0 0 0-1 0 120012 0 0-1-1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 121200 0 1 0 0 0-1-1 0 0 001212 0-1 0 0 0 1-1 0 0 120012 0-1 0 0 0-1 1 0 0 141414 1 0 0 0 0 1 0 1 0 341434 1 0 0 0 0-1 0-1 0 343414-1 0 0 0 0 1 0-1 0 143434-1 0 0 0 0-1 0 1 0 141414 0 1 0 1 0 0 0 0 1 341434 0 1 0-1 0 0 0 0-1 343414 0-1 0 1 0 0 0 0-1 143434 0-1 0-1 0 0 0 0 1 141414 0 0 1 0 1 0 1 0 0 341434 0 0 1 0-1 0-1 0 0 343414 0 0-1 0 1 0-1 0 0 143434 0 0-1 0-1 0 1 0 0 Si 1 4.0 0.66239 -.41239 0.125 O 2 -2.0 0.10506 0.13490 0.71976 Si O ...................I NAA-o I----:----I----:----I----:----I----:----I NaAlSiO4 Zeolite A (PSf) original 24.555 24.555 24.555 90.00 90.00 90.00 Fm-3c 23 1 5 3 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 000000 0 0 1-1 0 0 0-1 0 000000 0 0-1-1 0 0 0 1 0 000000 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 000000 0-1 0 0 0 1-1 0 0 000000 0 1 0 0 0-1-1 0 0 000000 0-1 0 0 0-1 1 0 0 121212 0 1 0 1 0 0 0 0-1 121212 0-1 0-1 0 0 0 0-1 121212 0 1 0-1 0 0 0 0 1 121212 0-1 0 1 0 0 0 0 1 121212 1 0 0 0 0 1 0-1 0 121212-1 0 0 0 0 1 0 1 0 121212-1 0 0 0 0-1 0-1 0 121212 1 0 0 0 0-1 0 1 0 121212 0 0 1 0 1 0-1 0 0 121212 0 0 1 0-1 0 1 0 0 121212 0 0-1 0 1 0 1 0 0 121212 0 0-1 0-1 0-1 0 0 Si 1 4.0 0.00 0.09316 0.18499 Al 2 3.0 0.00 0.18715 0.09042 Na1 3 1.0 0.0996 0.0996 0.0996 Na2 3 1.0 0.0 0.2165 0.2111 Na3 3 1.0 0.25 0.1060 0.1060 O1 4 -2.0 0.0 0.11367 0.24663 O2 4 -2.0 0.0 0.14459 0.14591 O3 4 -2.0 0.05379 0.05865 0.17152 Si Al Na O ...................I NAA I----:----I----:----I----:----I----:----I NaAlSiO4 Zeolite A (PSf) Na positions 24.555 24.555 24.555 90.00 90.00 90.00 Fm-3c 23 1 5 3 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 000000 0 0 1-1 0 0 0-1 0 000000 0 0-1-1 0 0 0 1 0 000000 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 000000 0-1 0 0 0 1-1 0 0 000000 0 1 0 0 0-1-1 0 0 000000 0-1 0 0 0-1 1 0 0 121212 0 1 0 1 0 0 0 0-1 121212 0-1 0-1 0 0 0 0-1 121212 0 1 0-1 0 0 0 0 1 121212 0-1 0 1 0 0 0 0 1 121212 1 0 0 0 0 1 0-1 0 121212-1 0 0 0 0 1 0 1 0 121212-1 0 0 0 0-1 0-1 0 121212 1 0 0 0 0-1 0 1 0 121212 0 0 1 0 1 0-1 0 0 121212 0 0 1 0-1 0 1 0 0 121212 0 0-1 0 1 0 1 0 0 121212 0 0-1 0-1 0-1 0 0 Si 1 4.0 0.00 0.09316 0.18499 Al 2 3.0 0.00 0.18715 0.09042 Na1 3 1.0 0.0996 0.0996 0.0996 Na2 3 1.0 0.0 0.25 0.25 Na3 3 1.0 0.25 0.25 0.25 O1 4 -2.0 0.0 0.11367 0.24663 O2 4 -2.0 0.0 0.14459 0.14591 O3 4 -2.0 0.05379 0.05865 0.17152 Si Al Na O ...................I NAX I----:----I----:----I----:----I----:----I NaAlSiO4 Zeoite 15 439-443 (1995) by D.H.Olson 25.099 25.099 25.099 90.00 90.00 90.00 FD3 11 1 5 4 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 141400-1 0 0 0-1 0 0 0 1 001414 0 0 1-1 0 0 0-1 0 140014 0-1 0 0 0 1-1 0 0 140014-1 0 0 0 1 0 0 0-1 141400 0 0-1-1 0 0 0 1 0 001414 0 1 0 0 0-1-1 0 0 001414 1 0 0 0-1 0 0 0-1 140014 0 0-1 1 0 0 0-1 0 141400 0-1 0 0 0-1 1 0 0 Si 1 4.0 -0.05381 0.12565 0.03508 Al 2 3.0 -0.05524 0.03639 0.12418 Na3 3 1.0 0.056 0.056 0.056 Na4 3 1.0 0.2292 0.2292 0.2292 Na9 3 1.0 0.42 0.42 0.42 O1 4 -2.0 -0.1099 0.0003 0.1056 O2 4 -2.0 -0.0011 -0.0028 0.1416 O3 4 -2.0 -0.0346 0.0758 0.0711 O4 4 -2.0 -0.0693 0.0726 0.1800 Si Al Na O ...................I WOLLASTONITE I----:----I----:----I----:----I----:----I Wollastonite(CaSiO3)Peacor&Prewitt(1963)Am.Min.,Vol.48,PP588 7.9400 7.3200 7.0700 90.033 95.367 103.433 P-1 0 0 6 9 Si1 1 4.0 0.1852 0.3870 0.2687 Si2 1 4.0 0.1849 0.9545 0.2692 Si3 1 4.0 0.3970 0.7235 0.0560 Ca1 2 2.0 0.1985 0.4228 0.7608 Ca2 2 2.0 0.2027 0.9293 0.7640 Ca3 2 2.0 0.4966 0.2495 0.4720 O1 3 2.0 0.4291 0.2314 0.8019 O2 3 2.0 0.4008 0.7259 0.8302 O3 3 2.0 0.3037 0.4635 0.4641 O4 3 2.0 0.3017 0.9374 0.4655 O5 3 2.0 0.0154 0.6254 0.7343 O6 3 2.0 0.0175 0.1319 0.7353 O7 3 2.0 0.2732 0.5118 0.0919 O8 3 2.0 0.2713 0.8717 0.0940 O9 3 2.0 0.2188 0.1784 0.2228 Si Ca O O O O ...................I TREMOLITE I----:----I----:----I----:----I----:----I Tremolite(Ca2Mg5Si8O22.)Papike(1969)Min.Soc.Am.Spec.Pap.,2,P 9.818 18.047 5.275 90.0 104.65 90.0 C2/M 0 0 6 7 T1 1 4.0 .2804 .0840 .2964 T2 1 4.0 .2887 .1711 .8042 M1 2 2.0 .0000 .0878 .5000 M2 2 2.0 .0000 .1766 .0000 M3 2 2.0 .0000 .0000 .0000 M4 3 2.0 .0000 .2776 .5000 O1 4 2.0 .1117 .0860 .2171 O2 4 2.0 .1185 .1712 .7240 O3 4 1.0 .1096 .0000 .7152 O4 4 2.0 .3654 .2480 .7933 O5 4 2.0 .3465 .1343 .0992 O6 4 2.0 .3436 .1185 .5884 O7 4 2.0 .3370 .0000 .2921 Si Mg Ca O O ...................I BERYLLONITE I----:----I----:----I----:----I----:----I Beryllonite (Na-Be-P-O4) P21/n 8.178 7.818 14.114 90.0 90.00 90.0 P21/N 0 0 9 12 Na1 1 1.0 .2477 .0046 .2499 Na2 1 1.0 .7308 .4712 .0881 Na3 1 1.0 .7737 .0305 .0682 P1 2 5.0 .5806 .2858 .2628 P2 2 5.0 .1069 .2902 .0813 P3 2 5.0 .0689 .2887 .4084 Be1 3 2.0 .9220 .1699 .2411 Be2 3 2.0 .3991 .1693 .4190 Be3 3 2.0 .4329 .1710 .0910 O1 4 2.0 .4411 .2678 .1906 O2 4 2.0 .0662 .2686 .1855 O3 4 2.0 .2484 .2770 .3762 O4 4 2.0 .7430 .2499 .2137 O5 4 2.0 .9524 .2520 .0226 O6 4 2.0 .5600 .2534 .0134 O7 4 2.0 .5550 .1652 .3458 O8 4 2.0 .2449 .1674 .0527 O9 4 2.0 .9609 .1645 .3530 O10 4 2.0 .5769 .4702 .2994 O11 4 2.0 .1663 .4724 .0642 O12 4 2.0 .0068 .4701 .3904 Na P Be O ...................I TRIMERITE I----:----I----:----I----:----I----:----I Trimerite (Ca-Mn2-(Be-SI-O4)3) P21/n 8.090 7.610 14.060 90.0 90.00 90.0 P21/N 0 0 9 12 Ca 1 2.0 .7504 .0018 .2492 Mn1 2 2.0 .2592 .4633 .0899 Mn2 2 2.0 .2384 .0383 .0726 Si1 3 4.0 .0803 .7718 .2335 Si2 3 4.0 .8901 .2728 .0767 Si3 3 4.0 .5600 .7704 .0931 Be1 4 2.0 .0805 .1626 .2360 Be2 4 2.0 .8974 .6615 .0790 Be3 4 2.0 .5633 .1635 .0917 O1 5 2.0 .5766 .2586 .1939 O2 5 2.0 .9212 .2607 .1909 O3 5 2.0 .7475 .7585 .1354 O4 5 2.0 .2522 .2531 .2030 O5 5 2.0 .0651 .2382 .0222 O6 5 2.0 .4303 .2616 .0216 O7 5 2.0 .0592 .6312 .1476 O8 5 2.0 .7477 .1342 .0451 O9 5 2.0 .4423 .6322 .1493 O10 5 2.0 .0776 .9678 .1846 O11 5 2.0 .8214 .4697 .0513 O12 5 2.0 .4866 .9677 .1137 Ca Mn Si Be O ...................I SODALITE I----:----I----:----I----:----I----:----I Sodalite (Lons and Schulz 1967) 8.87 8.87 8.87 90. 90. 90. P-43N 23 0 3 2 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000-1 0 0 0 1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 121212 1 0 0 0 0 1 0 1 0 121212 0 1 0 1 0 0 0 0 1 121212 0 0 1 0 1 0 1 0 0 121212 1 0 0 0 0-1 0-1 0 121212 0 1 0-1 0 0 0 0-1 121212 0 0 1 0-1 0-1 0 0 121212-1 0 0 0 0 1 0-1 0 121212 0-1 0 1 0 0 0 0-1 121212 0 0-1 0 1 0-1 0 0 121212-1 0 0 0 0-1 0 1 0 121212 0-1 0-1 0 0 0 0 1 121212 0 0-1 0-1 0 1 0 0 Na 1 1.0 .1777 .1777 .1777 Al 2 3.0 .2500 .5000 .0000 Si 3 4.0 .2500 .0000 .5000 O 4 2.0 .1401 .4385 .1487 Cl 5 1.0 .0000 .0000 .0000 Na Al Si O Cl ...................I ALOCL I----:----I----:----I----:----I----:----I AlOCl Aluminum oxide chloride (Wycoff, VOL.1, P298) 3.62 3.61 7.67 90.00 90.00 90.000 PMMN 7 0 2 1 000000-1 0 0 0-1 0 0 0 1 121200-1 0 0 0 1 0 0 0-1 121200 1 0 0 0-1 0 0 0-1 121200-1 0 0 0-1 0 0 0-1 121200 1 0 0 0 1 0 0 0-1 000000 1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 Al 1 3.0 0.0 0.5 0.07 Cl 2 1.0 0.0 0.0 0.30 O 3 2.0 0.0 0.0 -.06 Al Cl O ...................I L-BORACITE I----:----I----:----I----:----I----:----I Low-Boracite Mg3B7O13Cl, Wycoff, Vol.4, p60 8.54 8.54 12.07 90.00 90.00 90.000 PCA21 3 0 11 13 000012-1 0 0 0 1 0 0 0 1 121200 1 0 0 0-1 0 0 0 1 121212-1 0 0 0-1 0 0 0 1 Mg 1 1 2.0 0.5 0.0 0.981 Mg 2 1 2.0 0.231 -.269 0.250 Mg 3 1 2.0 0.231 0.269 0.250 B 1 2 3.0 0.250 -.250 0.0 B 2 2 3.0 0.0 0.0 0.250 B 3 2 3.0 -.250 0.250 0.0 B 4 2 3.0 0.500 0.330 0.415 B 5 2 3.0 0.500 -.330 0.415 B 6 2 3.0 0.170 0.0 0.085 B 7 2 3.0 0.170 0.0 -.415 Cl 3 1.0 0.524 0.0 0.262 O 1 4 2.0 0.0 0.0 0.0 O 2 4 2.0 0.082 -.278 0.479 O 3 4 2.0 0.159 0.201 0.402 O 4 4 2.0 0.077 -.119 0.320 O 5 4 2.0 0.418 0.222 0.479 O 6 4 2.0 0.341 -.299 0.402 O 7 4 2.0 0.423 0.381 0.320 O 8 4 2.0 0.119 0.076 0.180 O 9 4 2.0 0.201 -.159 0.098 O 10 4 2.0 0.222 -.418 0.021 O 11 4 2.0 0.381 -.423 0.180 O 12 4 2.0 0.299 0.341 0.098 O 13 4 2.0 0.278 0.082 0.021 Mg B Cl O ...................I PBBIO2I :----I----:----I----:----I----:----I----:----I PbBiO2I ICSD #61418 Ketter & Kraemer (1985) 4.053 4.053 7.342 90.00 90.00 90.00 I4/MMM 7 1 2 2 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 BP 1 2.5 0.0000 0.0000 0.3376 I 2 1.0 0.0000 0.0000 0.0000 O 3 2.0 0.0000 0.5000 0.5000 Bi I O Pb ...................I KMGF3 I----:----I----:----I----:----I----:----I KMgF3 Perovskite (A=3.973), Wyckoff, Vol.2, P392 5.619 5.619 7.946 90.00 90.00 90.000 PBNM 3 1 2 2 121212-1 0 0 0 1 0 0 0-1 000012-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 K 1 1.0 0.0 0.0 0.25 Mg 2 2.0 0.0 0.5 0.0 F1 3 1.0 0.0 0.5 0.25 F2 3 1.0 0.75 0.25 0.0 K Mg F F ...................I K2SIF6 I----:----I----:----I----:----I----:----I K2SiF6 Bieratite , Wyckoff, Vol.3, P342 8.133 8.133 8.133 90.000 90.000 90.000 FM3M 23 1 2 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 1 0 0 0 0 1 0 1 0 000000 0 1 0 1 0 0 0 0 1 000000 0 0 1 0 1 0 1 0 0 000000 1 0 0 0-1 0 0 0-1 000000 0 0 1-1 0 0 0-1 0 000000 0 1 0 0 0-1-1 0 0 000000 1 0 0 0 0-1 0-1 0 000000 0 1 0-1 0 0 0 0-1 000000 0 0 1 0-1 0-1 0 0 000000-1 0 0 0 1 0 0 0-1 000000 0 0-1 1 0 0 0-1 0 000000 0-1 0 0 0 1-1 0 0 000000-1 0 0 0 0 1 0-1 0 000000 0-1 0 1 0 0 0 0-1 000000 0 0-1 0 1 0-1 0 0 000000-1 0 0 0-1 0 0 0 1 000000 0 0-1-1 0 0 0 1 0 000000 0-1 0 0 0-1 1 0 0 000000-1 0 0 0 0-1 0 1 0 000000 0-1 0-1 0 0 0 0 1 000000 0 0-1 0-1 0 1 0 0 Si 1 4.0 0.0 0.0 0.0 K 2 1.0 0.25 0.25 0.25 F 3 1.0 0.215 0.0 0.0 Si K F F F F F F ...................I NAALF4 I----:----I----:----I----:----I----:----I NaAlF4 Wyckoff, Vol.3, P2 3.48 3.48 6.29 90.00 90.00 90.000 P2/MMM 7 1 2 2 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 Na 1 1.0 0.0 0.0 0.0 Al 2 3.0 0.5 0.5 0.5 F1 3 1.0 0.0 0.5 0.5 F2 3 1.0 0.5 0.5 0.21 Na Al F F F F ...................I KALF4 I----:----I----:----I----:----I----:----I KAlF4 Wyckoff, Vol.3, P2 3.550 3.550 6.139 90.00 90.00 90.000 P4/MMM 7 1 2 2 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 K 1 1.0 0.0 0.0 0.0 Al 2 3.0 0.5 0.5 0.5 F1 3 1.0 0.0 0.5 0.5 F2 3 1.0 0.5 0.5 0.21 K Al F F F F ...................I K2NAALF6 I----:----I----:----I----:----I----:----I K2NaAlF6 Elpasoite, Wyckoff, Vol.3, P374 8.11 8.11 8.11 90.000 90.000 90.000 PA3 11 1 4 1 121200 1 0 0 0-1 0 0 0-1 001212-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0 1 000000 0 0 1 1 0 0 0 1 0 121200 0 0 1-1 0 0 0-1 0 001212 0 0-1 1 0 0 0-1 0 120012 0 0-1-1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 121200 0 1 0 0 0-1-1 0 0 001212 0-1 0 0 0 1-1 0 0 120012 0-1 0 0 0-1 1 0 0 Na 1 1.0 0.5 0.5 0.5 K 2 1.0 0.25 0.25 0.25 Al 3 3.0 0.0 0.0 0.0 F 4 1.0 0.22 0.03 0.01 Na K K Al F F F F F F ...................I ALF3 I----:----I----:----I----:----I----:----I AlF3 Wyckoff, Vol.2, P46 Rhombo (P48 CrF3) 5.2643 5.2643 5.2643 56.6 56.6 56.6 PR32 5 0 1 2 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000000 0-1 0-1 0 0 0 0-1 000000-1 0 0 0 0-1 0-1 0 000000 0 0-1 0-1 0-1 0 0 Al 1 3.0 0.237 0.237 0.237 F1 2 1.0 0.0 0.430 -0.430 F2 2 1.0 0.5 0.070 -0.070 Al F ...................I LIALO2 I----:----I----:----I----:----I----:----I LiAlO2 Wyckoff, Vol.2, P291-293 2.801 2.801 14.214 90.0 90.0 120.0 R-3M 5 1 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 000000-1 0 0-1 1 0 0 0-1 000000 1-1 0 0-1 0 0 0-1 Li 1 3.0 0.0 0.0 0.0 Al 2 1.0 0.0 0.0 0.5 O 3 1.0 0.0 0.0 0.25 Li Al O ...................I DRY ICE I----:----I----:----I----:----I----:----I Dry Ice, Carbon dioxide, CO2, -190C, Wyckoff, Vol.1, p-368 5.757 5.757 5.757 90.000 90.000 90.000 PA3 11 1 1 1 121200 1 0 0 0-1 0 0 0-1 001212-1 0 0 0 1 0 0 0-1 120012-1 0 0 0-1 0 0 0 1 000000 0 0 1 1 0 0 0 1 0 121200 0 0 1-1 0 0 0-1 0 001212 0 0-1 1 0 0 0-1 0 120012 0 0-1-1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 121200 0 1 0 0 0-1-1 0 0 001212 0-1 0 0 0 1-1 0 0 120012 0-1 0 0 0-1 1 0 0 C 1 4.0 0.0 0.0 0.0 O 2 2.0 0.11 0.11 0.11 C O ...................I MASSICOT I----:----I----:----I----:----I----:----I PBO YELLOW,By R.J.Hill(1985),Acta Cryst.C41 5.8931 5.4904 4.7528 90.000 90.000 90.000 PBCM 3 1 1 1 000012-1 0 0 0-1 0 0 0 1 001212-1 0 0 0 1 0 0 0-1 001200 1 0 0 0-1 0 0 0-1 Pb 1 2.0 0.2297 -0.0116 0.25 O 2 -2.0 -0.1347 0.0917 0.25 Pb O ...................I HEMATITE :----I----:----I----:----I----:----I----:----I HEMATITE (ALPHA-FE2O3),By Blake(1966),Am.Min.123 5.038 5.038 13.772 90.00 90.00 120.00 R-3C 5 1 1 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 Fe 1 3.0 0.000 0.000 0.3553 O 2 -2.0 0.3059 0.000 0.25 Fe O ...................I NB2O5 :----I----:----I----:----I----:----I----:----I NB2O5,By Gruehn(1966),J.Less-Common Metals,119 3.986 3.826 12.79 90.00 90.75 90.00 A2/M 1 1 1 2 000000 1 0 0 0-1 0 0 0 1 Nn 1 5.0 0.07 0.000 0.146 O1 2 -2.0 0.000 0.000 0.68 O2 2 -2.0 0.5 0.000 0.16 Nn O ...................I PFN I----:----I----:----I----:----I----:----I PFN(RHOMBO),By S.A.Mabnd(1984),Phase Tran.183 5.6657 5.6657 13.9047 90.00 90.00 120.00 R3M 5 0 3 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 Pb 1 2.0 0.0 0.0 0.2673 Fe 2 3.0 0.0 0.0 0.0084 Nb 3 5.0 0.0 0.0 0.0084 O2 4 -2.0 0.1687 0.3373 0.0833 Pb Fe Nb O ...................I LITHARGE I----:----I----:----I----:----I----:----I PBO RED,By R.Soderquist(1967),J.Phys.Chem.Solids 28 823 3.975 3.975 5.023 90.000 90.000 90.000 P4/NMM 15 0 1 1 000000-1 0 0 0-1 0 0 0 1 121200 0-1 0 1 0 0 0 0 1 121200 0 1 0-1 0 0 0 0 1 121200-1 0 0 0 1 0 0 0-1 121200 1 0 0 0-1 0 0 0-1 000000 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 121200-1 0 0 0-1 0 0 0-1 121200 1 0 0 0 1 0 0 0-1 000000 0 1 0-1 0 0 0 0-1 000000 0-1 0 1 0 0 0 0-1 000000 1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 121200 0-1 0-1 0 0 0 0 1 121200 0 1 0 1 0 0 0 0 1 Pb 1 2.0 0 0.5 0.2385 O 2 -2.0 0 0 0 Pb O ...................I BT I----:----I----:----I----:----I----:----I BT PEROVSKITE, J.P.C.(1993), p2368, tetragonal 3.99095 3.99095 4.0352 90.00 90.00 90.00 P4MM 7 0 2 2 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 Ba 1 2.0 0.0 0.0 0.0 Ti 2 4.0 0.5 0.5 0.5224 O1 3 2.0 0.5 0.5 -0.0244 O2 3 2.0 0.5 0.0 0.4895 Ba Ti O O O ...................I PBTIO3 I----:----I----:----I----:----I----:----I PBTIO3 PEROVSKITE, ACTA (1978), p1065, tetragonal 3.905 3.905 4.156 90.00 90.00 90.00 P4MM 7 0 2 2 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 Pb 1 2.0 0.0 0.0 0.0 Ti 2 4.0 0.5 0.5 0.662 O1 3 2.0 0.5 0.5 0.473 O2 3 2.0 0.5 0.0 0.986 Pb Ti O O O ...................I RUTILE I----:----I----:----I----:----I----:----I TiO2 Rutile J.CHE.PHY.55-57 (1971) 3206-11 4.5937 4.5937 2.9587 90.00 90.00 90.00 P42/MNM 7 1 1 1 000000 1 0 0 0 1 0 0 0-1 000000 0 1 0 1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 121212 1 0 0 0-1 0 0 0 1 121212 1 0 0 0-1 0 0 0-1 121212 0 1 0-1 0 0 0 0 1 121212 0 1 0-1 0 0 0 0-1 Ti 1 4.0 0.000 0.000 0.000 O 2 2.0 0.3048 0.3048 0.000 Ti O ...................I ANATASE I----:----I----:----I----:----I----:----I TiO2 Anatase Z.KRISTALLOGR.BD 136 273-281 (1972) 3.78420 3.78420 9.51460 90.00 90.00 90.00 I41/amd 15 0 1 1 121212-1 0 0 0-1 0 0 0 1 001214 0-1 0 1 0 0 0 0 1 120034 0 1 0-1 0 0 0 0 1 120034-1 0 0 0 1 0 0 0-1 001214 1 0 0 0-1 0 0 0-1 121212 0 1 0 1 0 0 0 0-1 000000 0-1 0-1 0 0 0 0-1 001214-1 0 0 0-1 0 0 0-1 120034 1 0 0 0 1 0 0 0-1 000000 0 1 0-1 0 0 0 0-1 121212 0-1 0 1 0 0 0 0-1 121212 1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 120034 0-1 0-1 0 0 0 0 1 001214 0 1 0 1 0 0 0 0 1 Ti 1 4.0 0.0 0.0 0.0 O 2 2.0 0.0 0.0 0.2081 Ti O ...................I BROOKITE I----:----I----:----I----:----I----:----I BROOKITE(TIO2) CANADIAN MIN.17 p77-85 (1979) ORTHO. 9.174 5.449 5.138 90.00 90.00 90.00 Pbca 3 1 1 2 120012-1 0 0 0-1 0 0 0 1 001212-1 0 0 0 1 0 0 0-1 121200 1 0 0 0-1 0 0 0-1 Ti 1 4.0 0.1289 0.0972 0.8628 O1 2 2.0 0.0095 0.1491 0.1835 O2 2 2.0 0.2314 0.1110 0.5366 Ti O ...................I TIO2-2 I----:----I----:----I----:----I----:----I TIO2-2 ACTA. CRYST.1967 23 334 ORTHO. 4.55 5.46 4.92 90.00 90.00 90.00 Pbcn 3 1 1 1 121212-1 0 0 0-1 0 0 0 1 000012-1 0 0 0 1 0 0 0-1 121200 1 0 0 0-1 0 0 0-1 Ti 1 4.0 0.0000 0.171 0.250 O 2 -2.0 0.286 0.376 0.412 Ti O ...................I LA2O3 :----I----:----I----:----I----:----I----:----I LA2O3 ITOKEN 3.9381 3.9381 6.1361 90.00 90.00 120.00 P-3M1 5 1 1 2 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0 1 0 1 0 0 0 0-1 000000 1-1 0 0-1 0 0 0-1 000000-1 0 0-1 1 0 0 0-1 La 1 3.0 0.3333 0.6667 0.2467 O1 2 -2.0 0.0000 0.000 0.0000 O2 2 -2.0 0.3333 0.6667 0.6470 La O O ...................I ANORTHITE I----:----I----:----I----:----I----:----I P-ANORTHITE Z.Krist 133 (1971) 75-84 8.173 12.869 14.165 93.113 115.913 91.261 P-1 0 0 20 32 Si1 1 4.0 0.0092 0.1592 0.1044 Si2 1 4.0 0.5062 0.6560 0.6042 Si3 1 4.0 0.0061 0.8154 0.6135 Si4 1 4.0 0.5041 0.3204 0.1099 Si5 1 4.0 0.6814 0.1034 0.6646 Si6 1 4.0 0.1713 0.6067 0.1495 Si7 1 4.0 0.6742 0.8829 0.1876 Si8 1 4.0 0.1762 0.3789 0.6734 Al1 2 3.0 0.0066 0.1610 0.6112 Al2 2 3.0 0.4984 0.6658 0.1128 Al3 2 3.0 0.9912 0.8152 0.1176 Al4 2 3.0 0.5073 0.3145 0.6212 Al5 2 3.0 0.6845 0.1130 0.1519 Al6 2 3.0 0.1907 0.6110 0.6674 Al7 2 3.0 0.6809 0.8719 0.6725 Al8 2 3.0 0.1852 0.3775 0.1816 Ca1 3 2.0 0.2651 0.9864 0.0867 Ca2 3 2.0 0.2692 0.0312 0.5435 Ca3 3 2.0 0.7737 0.5359 0.5412 Ca4 3 2.0 0.7634 0.5052 0.0747 O1 4 2.0 0.0269 0.1242 0.9960 O2 4 2.0 0.9812 0.1257 0.4835 O3 4 2.0 0.4875 0.6241 0.4868 O4 4 2.0 0.5169 0.6247 0.9966 O5 4 2.0 0.5744 0.9913 0.1434 O6 4 2.0 0.5720 0.9897 0.6379 O7 4 2.0 0.0731 0.4875 0.6354 O8 4 2.0 0.0734 0.4932 0.1386 O9 4 2.0 0.8154 0.1018 0.0806 O10 4 2.0 0.8124 0.0968 0.6057 O11 4 2.0 0.3325 0.5957 0.6047 O12 4 2.0 0.2854 0.6034 0.0798 O13 4 2.0 0.8175 0.8554 0.1443 O14 4 2.0 0.8113 0.8518 0.6034 O15 4 2.0 0.2987 0.3559 0.6115 O16 4 2.0 0.3419 0.3587 0.1333 O17 4 2.0 0.0141 0.2796 0.1351 O18 4 2.0 0.0205 0.2909 0.6474 O19 4 2.0 0.5094 0.7769 0.6344 O20 4 2.0 0.5092 0.7965 0.1510 O21 4 2.0 0.0008 0.6806 0.1044 O22 4 2.0 0.0089 0.6899 0.6013 O23 4 2.0 0.5165 0.1788 0.6101 O24 4 2.0 0.5071 0.1963 0.0975 O25 4 2.0 0.1826 0.1059 0.1917 O26 4 2.0 0.2155 0.1025 0.6847 O27 4 2.0 0.6989 0.6079 0.6790 O28 4 2.0 0.6908 0.6043 0.2019 O29 4 2.0 0.2038 0.8740 0.2107 O30 4 2.0 0.1709 0.8564 0.7197 O31 4 2.0 0.6884 0.3628 0.7332 O32 4 2.0 0.7006 0.3697 0.1970 Si Al Ca O ...................I PHLOGOPITE I----:----I----:----I----:----I----:----I Phlogopite, KMg3AlSi3O10F2 mica, Redhammer & Roth (2002) Am. Min, 87. 1464 5.3158 9.2036 10.3100 90.0 99.891 90.0 C2/m 1 1 5 4 000000 1 0 0 0-1 0 0 0 1 K 1 1.0 0.0 0.0 0.0 Mg1 2 2.0 0.0 0.5 0.5 Mg2 2 2.0 0.0 0.8317 0.5 Si 3 4.0 0.57651 0.16674 0.22952 H 4 1.0 0.103 0.0 0.309 O1 5 2.0 0.83048 0.22662 0.17165 O2 5 2.0 0.50995 0.0 0.17174 O3 5 2.0 0.63068 0.16673 0.39172 O4 5 2.0 0.13248 0.0 0.39880 K Mg Si H O ...................I PHLOGOPITE-F I----:----I----:----I----:----I----:----I Phlogopite, KMg3AlSi3O10F2 mica 5.299 9.188 10.135 90.0 99.9 90.0 C2/m 1 1 4 4 000000 1 0 0 0-1 0 0 0 1 K 1 1.0 0.0 0.5 0.0 Mg1 2 2.0 0.0 0.0 0.5 Mg2 2 2.0 0.0 0.3333 0.5 Si 3 4.0 0.0766 0.1679 0.2261 O1 4 2.0 -.0037 0.0 0.1700 O2 4 2.0 0.3338 0.2229 0.1692 O3 4 2.0 0.1273 0.1682 0.3900 F 5 1.0 -.3646 0.0 0.3955 K Mg Si O F ...................I KAOLINITE I----:----I----:----I----:----I----:----I KAOLINITE, Al2Si2O5(OH)4, Bish(1993), C & CM 41, 297-304 5.1535 8.9419 7.3906 91.926 105.046 89.797 C1 0 0 8 9 Al1 1 3.0 0.289 0.4966 0.466 Al2 1 3.0 0.793 0.3288 0.465 Si1 2 4.0 0.989 0.3395 0.0906 Si2 2 4.0 0.507 0.1665 0.0938 H1 3 1.0 0.145 0.0651 0.326 H2 3 1.0 0.063 0.1638 0.739 H3 3 1.0 0.036 0.5057 0.732 H4 3 1.0 0.534 0.3154 0.728 O1 4 2.0 0.049 0.3482 0.3168 O2 4 2.0 0.113 0.6599 0.3188 O3 4 2.0 0.000 0.5000 0.0000 O4 4 2.0 0.204 0.2291 0.030 O5 4 2.0 0.197 0.7641 0.001 OH1 4 2.0 0.050 0.9710 0.325 OH2 4 2.0 0.960 0.1658 0.607 OH3 4 2.0 0.037 0.4726 0.6046 OH4 4 2.0 0.038 0.8582 0.609 Al Si H O ...................I P1-MICA I----:----I----:----I----:----I----:----I Phlogopite, KMg3AlSi3O10F2 mica 5.299 9.188 10.135 90.0 99.9 90.0 P1 0 0 16 24 K000 1 1.0 0.0 0.5 0.0 K00C 1 1.0 0.5 0.0 0.0 Mg100 2 2.0 0.0 0.0 0.5 Mg10C 2 2.0 0.5 0.5 0.5 Mg200 2 2.0 0.0 0.3333 0.5 Mg20C 2 2.0 0.5 0.8333 0.5 Mg2m0 2 2.0 0.0 0.6667 0.5 Mg2mC 2 2.0 0.5 0.1667 0.5 Si000 3 4.0 0.0766 0.1679 0.2261 Si100 3 4.0 -.0766 -.1679 -.2261 Si0m0 3 4.0 0.0766 0.8321 0.2261 Si1m0 3 4.0 -.0766 -.8321 -.2261 Si0mc 3 4.0 0.5766 0.3321 0.2261 Si1mc 3 4.0 -.5766 -.3321 -.2261 Si00c 4 4.0 0.5766 0.6679 0.2261 Si10c 4 4.0 -.5766 -.6679 -.2261 O1000 5 2.0 -.0037 0.0 0.1700 O1100 5 2.0 0.0037 0.0 -.1700 O100C 5 2.0 0.4963 0.5 0.1700 O110C 5 2.0 -.4963 0.5 -.1700 O2000 5 2.0 0.3338 0.2229 0.1692 O2100 5 2.0 -.3338 -.2229 -.1692 O200C 5 2.0 0.8338 0.7229 0.1692 O210C 5 2.0 -.8338 -.7229 -.1692 O20m0 5 2.0 0.3338 -.2229 0.1692 O21m0 5 2.0 -.3338 0.2229 -.1692 O20mC 5 2.0 0.8338 0.2771 0.1692 O21mC 5 2.0 -.8338 -.2771 -.1692 O3000 5 2.0 0.1273 0.1682 0.3900 O3100 5 2.0 -.1273 -.1682 -.3900 O30m0 5 2.0 0.1273 -.1682 0.3900 O31m0 5 2.0 -.1273 .1682 -.3900 O300C 5 2.0 0.6273 0.6682 0.3900 O310C 5 2.0 0.3727 0.3318 -.3900 O30mC 5 2.0 0.6273 0.3318 0.3900 O31mC 5 2.0 0.3727 .6682 -.3900 F 6 1.0 -.3646 0.0 0.3955 F 6 1.0 0.3646 0.0 -.3955 F 6 1.0 0.1354 0.5 0.3955 F 6 1.0 -.1354 0.5 -.3955 K Mg Si Al O F ...................I MUSCOVITE I----:----I----:----I----:----I----:----I Muscovite, KAl2[Si3Al]O10(OH)2, 20C, Guggenheim et al.(1987) 5.157 8.9505 20.071 90.0 95.75 90.0 C2/c 1 1 5 6 000012 1 0 0 0-1 0 0 0 1 K 1 1.0 0.0 0.0989 0.25 Al 2 3.0 0.2509 0.0836 0.00002 T1 3 2.0 0.4649 0.9297 0.13481 T2 3 4.0 0.4516 0.2584 0.13495 H 5 1.0 0.4564 0.5624 0.1000 O1 4 2.0 0.4253 0.0931 0.1662 O2 4 2.0 0.2429 0.8178 0.1560 O3 4 2.0 0.2451 0.3652 0.1669 O4 4 2.0 0.4621 0.9438 0.0530 O5 4 2.0 0.3822 0.2520 0.0530 OH 4 2.0 0.4564 0.5624 0.0496 K Al Si O H ...................I MUSCOVITE-F I----:----I----:----I----:----I----:----I Muscovite, KAl2[Si3Al]O10(OH)2, 20C, Guggenheim et al.(1987) 5.157 8.9505 20.071 90.0 95.75 90.0 C2/c 1 1 4 6 000012 1 0 0 0-1 0 0 0 1 K 1 1.0 0.0 0.0989 0.25 Al 2 3.0 0.2509 0.0836 0.00002 T1 3 2.0 0.4649 0.9297 0.13481 T2 3 4.0 0.4516 0.2584 0.13495 O1 4 2.0 0.4253 0.0931 0.1662 O2 4 2.0 0.2429 0.8178 0.1560 O3 4 2.0 0.2451 0.3652 0.1669 O4 4 2.0 0.4621 0.9438 0.0530 O5 4 2.0 0.3822 0.2520 0.0530 OH 5 1.0 0.4564 0.5624 0.0496 K Al Si O F ...................I PYROPHYLLITE I----:----I----:----I----:----I----:----I Pyrophyllite, Al2(OH)2[Si4O10], Lee and Guggenheim (1981) 5.16 8.966 9.347 91.18 100.46 89.64 C-1 0 1 4 6 AL 1 3.0 0.4995 0.16705 -0.00008 SI 2 4.0 0.7449 -0.00303 0.29167 SI 2 4.0 0.7595 0.32577 0.29230 H 3 1.0 0.2263 0.1927 0.2081 O1 4 2.0 0.6495 0.0018 0.1155 O2 4 2.0 0.7314 0.3079 0.1158 Ob1 4 2.0 0.0498 0.3891 0.3589 Ob2 4 2.0 0.7251 0.1637 0.3584 Ob3 4 2.0 0.5452 0.4426 0.3325 OH 4 2.0 0.2263 0.1927 0.1081 Al Si H O ...................I TALC I----:----I----:----I----:----I----:----I Talc, Mg2(OH)2[Si4O10], Perdakatsis and Burzlaff (1981) 5.290 9.173 9.460 90.46 98.68 90.09 C-1 0 1 5 6 Mg1 1 2.0 0.0 0.0 0.0 Mg2 1 2.0 0.50012 0.83332 0.9994 Si 2 4.0 0.24527 0.50259 0.29093 Si 2 4.0 0.24590 0.83587 0.29108 H 3 1.0 0.719 0.669 0.203 O1 4 2.0 0.1991 0.8344 0.1176 O2H 4 2.0 0.6970 0.6674 0.1126 O3 4 2.0 0.1980 0.5012 0.1176 O4 4 2.0 0.0199 0.9287 0.3481 O5 4 2.0 0.5202 0.9109 0.3494 O6 4 2.0 0.2429 0.6699 0.3484 Mg Si H O ...................I LASRCRO3 I----:----I----:----I----:----I----:----I LaSrCrO3 5.493 5.493 13.301 90.0 90.0 120.0 R-3C 5 1 2 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012 0-1 0-1 0 0 0 0 1 000012 1 0 0 1-1 0 0 0 1 000012-1 1 0 0 1 0 0 0 1 La 1 3.0 0.250 0.250 0.500 Cr 2 1.0 0.000 0.000 0.000 O 3 2.0 0.2031 0.2969 -0.250 La Cr O ...................I LACRO3 I----:----I----:----I----:----I----:----I LaCrO3 perovskite Wyckoff Vol.2 393 3.874 3.874 3.874 90.00 90.00 90.00 P4MM 7 0 2 2 000000-1 0 0 0-1 0 0 0 1 000000-1 0 0 0 1 0 0 0 1 000000 1 0 0 0-1 0 0 0 1 000000 0 1 0 1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 0-1 0 1 0 0 0 0 1 000000 0 1 0-1 0 0 0 0 1 La 1 2.0 0.0 0.0 0.0 Cr 2 4.0 0.5 0.5 0.5 O1 3 2.0 0.5 0.5 0.0 O2 3 2.0 0.5 0.0 0.5 La Cr O O O ...................I GD-BIX I----:----I----:----I----:----I----:----I GD-bixbyite, Gd2O3 10.813 10.813 10.813 90.00 90.00 90.00 IA3D 11 1 2 1 000000 0 0 1 1 0 0 0 1 0 000000 0 1 0 0 0 1 1 0 0 000012 1 0 0 0-1 0 0 0-1 000012 0 0 1-1 0 0 0-1 0 000012 0 1 0 0 0-1-1 0 0 120000-1 0 0 0 1 0 0 0-1 120000 0 0-1 1 0 0 0-1 0 120000 0-1 0 0 0 1-1 0 0 001200-1 0 0 0-1 0 0 0 1 001200 0 0-1-1 0 0 0 1 0 001200 0-1 0 0 0-1 1 0 0 Gd 1 3.0 .25 .25 .25 Gd 1 3.0 -.034 .000 .25 O 2 2.0 .375 .162 .40 Gd O ...................I NDPO4 I----:----I----:----I----:----I----:----I NdPO4 Crystal Structure III 7.00 7.00 6.390 90.0 90.0 120.0 P6222 11 0 6 12 000023 0-1 0 1-1 0 0 0 1 000013-1 1 0-1 0 0 0 0 1 000000-1 0 0 0-1 0 0 0 1 000023 0 1 0-1 1 0 0 0 1 000013 1-1 0 1 0 0 0 0 1 000023 0 1 0 1 0 0 0 0-1 000000 1-1 0 0-1 0 0 0-1 000013-1 0 0-1 1 0 0 0-1 000023 0-1 0-1 0 0 0 0-1 000000-1 1 0 0 1 0 0 0-1 000013 1 0 0 1-1 0 0 0-1 Nd 1 1.4175 0.5 0.0 0.0 Nd 1 1.4175 0.0 0.5 0.6667 Nd 1 1.4175 0.5 0.5 0.3333 P 2 2.3625 0.5 0.0 0.5 P 2 2.3625 0.0 0.5 0.1667 P 2 2.3625 0.5 0.5 0.8333 O 3 0.945 0.446 0.147 0.36 O 3 0.945 -0.147 0.299 0.0267 O 3 0.945 -0.299 -0.446 0.6933 O 3 0.945 0.147 0.446 0.3067 O 3 0.945 -0.446 -0.299 -0.0267 O 3 0.945 0.299 -0.147 -0.36 O 3 0.945 -0.446 -0.147 0.36 O 3 0.945 0.147 -0.299 0.0267 O 3 0.945 0.299 0.446 0.6933 O 3 0.945 -0.147 -0.446 0.3067 O 3 0.945 0.446 0.299 -0.0267 O 3 0.945 -0.299 0.147 -0.36 Nd P O ...................I F-APATITE I----:----I----:----I----:----I----:----I Ca5F(PO4)3 Crystal Structure III 9.3684 9.3684 6.8841 90.0 90.0 120.0 P63/m 5 1 3 4 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 Ca1 1 2.0 0.667 0.0015 0.665 Ca2 1 2.0 -0.0076 0.25 0.521 P 2 5.0 0.368 0.25 0.524 O1 3 2.0 0.486 0.25 0.705 O2 3 2.0 0.470 0.25 0.708 O3 3 2.0 0.257 0.07 0.815 F 4 1.0 0.0 0.25 0.375 Ca P O F ...................I F-APATITE-W I----:----I----:----I----:----I----:----I Ca5F(PO4)3 Crystal Structure III p228 9.3684 9.3684 6.8841 90.0 90.0 120.0 P63/m 5 1 3 4 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 Ca1 1 2.0 0.3333 0.6667 0.001 Ca2 1 2.0 0.2460 -0.007 0.25 P 2 5.0 0.400 0.369 0.25 O1 3 2.0 0.329 0.484 0.25 O2 3 2.0 0.589 0.466 0.25 O3 3 2.0 0.348 0.259 0.073 F 4 1.0 0.0 0.0 0.25 Ca P O F ...................I TUBE I----:----I----:----I----:----I----:----I TUBE 7.500 7.500 2.000 90.000 90.000 90.000 P1 0 0 36 0 C 1 1.0 0.50000 0.00000 0.00000 C 1 1.0 0.43296 0.25009 0.10076 C 1 1.0 0.43296 0.25009 0.30229 C 1 1.0 0.32132 0.38309 0.40305 C 1 1.0 0.38303 0.32139 0.00000 C 1 1.0 0.17092 0.46988 0.10076 C 1 1.0 0.17092 0.46988 0.30229 C 1 1.0 -0.00009 0.50000 0.40305 C 1 1.0 0.08684 0.49240 0.00000 C 1 1.0 -0.17109 0.46982 0.10076 C 1 1.0 -0.17109 0.46982 0.30229 C 1 1.0 -0.32146 0.38297 0.40305 C 1 1.0 -0.24997 0.43303 0.00000 C 1 1.0 -0.43305 0.24993 0.10076 C 1 1.0 -0.43305 0.24993 0.30229 C 1 1.0 -0.49242 0.08675 0.40305 C 1 1.0 -0.46983 0.17105 0.00000 C 1 1.0 -0.49239 -0.08689 0.10076 C 1 1.0 -0.49239 -0.08689 0.30229 C 1 1.0 -0.43298 -0.25005 0.40305 C 1 1.0 -0.46986 -0.17096 0.00000 C 1 1.0 -0.32135 -0.38306 0.10076 C 1 1.0 -0.32135 -0.38306 0.30229 C 1 1.0 -0.17096 -0.46986 0.40305 C 1 1.0 -0.25005 -0.43298 0.00000 C 1 1.0 0.00005 -0.50000 0.10076 C 1 1.0 0.00005 -0.50000 0.30229 C 1 1.0 0.17105 -0.46983 0.40305 C 1 1.0 0.08675 -0.49242 0.00000 C 1 1.0 0.32142 -0.38300 0.10076 C 1 1.0 0.32142 -0.38300 0.30229 C 1 1.0 0.43303 -0.24997 0.40305 C 1 1.0 0.38297 -0.32146 0.00000 C 1 1.0 0.49241 -0.08680 0.10076 C 1 1.0 0.49241 -0.08680 0.30229 C 1 1.0 0.49240 0.08684 0.40305 C ...................I GAN I----:----I----:----I----:----I----:----I Wurtite structure 3.175 3.175 5.185 90.0 90.0 120.0 P63MC 11 0 1 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 000012 0 1 0 1 0 0 0 0 1 000012-1 0 0-1 1 0 0 0 1 000012 1-1 0 0-1 0 0 0 1 Ga 1 3.0 0.333333 0.666667 0.000 N 2 3.0 0.333333 0.666667 0.375 Ga N ...................I GAN-2 I----:----I----:----I----:----I----:----I Wurtite structure 3.175 3.175 5.185 90.0 90.0 120.0 P63MC 11 0 1 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 000012 0 1 0 1 0 0 0 0 1 000012-1 0 0-1 1 0 0 0 1 000012 1-1 0 0-1 0 0 0 1 Ga 1 3.0 0.333333 0.666667 -0.1875 N 2 3.0 0.333333 0.666667 0.1875 Ga N ...................I ALN-2 I----:----I----:----I----:----I----:----I Wurtite structure 3.112 3.112 4.982 90.0 90.0 120.0 P63MC 11 0 1 1 000000 0-1 0 1-1 0 0 0 1 000000-1 1 0-1 0 0 0 0 1 000000 0-1 0-1 0 0 0 0 1 000000 1 0 0 1-1 0 0 0 1 000000-1 1 0 0 1 0 0 0 1 000012-1 0 0 0-1 0 0 0 1 000012 0 1 0-1 1 0 0 0 1 000012 1-1 0 1 0 0 0 0 1 000012 0 1 0 1 0 0 0 0 1 000012-1 0 0-1 1 0 0 0 1 000012 1-1 0 0-1 0 0 0 1 Al 1 3.0 0.333333 0.666667 -0.1875 N 2 3.0 0.333333 0.666667 0.1875 Al N ...................I LIMNO2 I----:----I----:----I----:----I----:----I LiMnO2 5.4387 2.80857 5.3878 90.0 116.006 90.0 C2?M 1 1 2 1 000000-1 0 0 0 1 0 0 0-1 Li 1 1.0 0.0 0.5 0.5 Mn 2 3.0 0.0 0.0 0.0 O 3 2.0 0.2723 0.0 0.7706 Li Mn O ...................I CA3N2 I----:----I----:----I----:----I----:----I Alpha-Ca3N2 11.467 11.467 11.467 90.00 90.00 90.00 IA3 11 1 1 2 120012-1 0 0 0-1 0 0 0 1 001212-1 0 0 0 1 0 0 0-1 121200 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 121200 0 0 1-1 0 0 0-1 0 120012 0 0-1-1 0 0 0 1 0 001212 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 001212 0-1 0 0 0 1-1 0 0 121200 0 1 0 0 0-1-1 0 0 120012 0-1 0 0 0-1 1 0 0 Ca 1 2.0 .392 .155 .381 N 2 3.0 .250 .250 .250 N 2 3.0 .956 .000 .250 Ca N ...................I MG3N2 I----:----I----:----I----:----I----:----I Mg3N2 9.964 9.964 9.964 90.00 90.00 90.00 IA3 11 1 1 2 120012-1 0 0 0-1 0 0 0 1 001212-1 0 0 0 1 0 0 0-1 121200 1 0 0 0-1 0 0 0-1 000000 0 0 1 1 0 0 0 1 0 121200 0 0 1-1 0 0 0-1 0 120012 0 0-1-1 0 0 0 1 0 001212 0 0-1 1 0 0 0-1 0 000000 0 1 0 0 0 1 1 0 0 001212 0-1 0 0 0 1-1 0 0 121200 0 1 0 0 0-1-1 0 0 120012 0-1 0 0 0-1 1 0 0 Mg 1 2.0 .387 .152 .382 N 2 3.0 .250 .250 .250 N 2 3.0 .963 .000 .250 Mg N ...................I KANEMITE I----:----I----:----I----:----I----:----I Kanemite, VORTMANN al. (1999) Eur,J.Mineral. 11, 125-134 4.946 20.510 7.277 90.00 90.00 90.00 PBCN 3 1 6 5 121212-1 0 0 0-1 0 0 0 1 121200 1 0 0 0-1 0 0 0-1 000012-1 0 0 0 1 0 0 0-1 Si 1 4.0 0.0464 0.2923 -0.0382 Na 2 1.0 0.0 0.0128 0.25 H1 3 1.0 0.20360 0.3581 0.0780 H2 4 1.0 0.21317 0.0780 -0.0290 H3 4 1.0 0.41317 0.0780 -0.0290 H4 4 1.0 0.2 0.5396 0.25 O1 5 2.0 0.0 0.6888 0.25 O2 5 2.0 0.3575 0.2673 -0.0151 O3 5 2.0 0.0036 0.3581 0.0780 O4 6 2.0 0.01317 0.0780 -0.0290 O5 6 2.0 0.0 0.5396 0.25 Si Na H HH O OO Kanemite, Garvie et al. (1999) Am,Min, Vol.84, 1170-1175 ...................I BI I----:----I----:----I----:----I----:----I Bi 4.54 4.54 11.84 90.0 90.0 120.0 P1 0 0 6 0 BI 1 3.0 0.0 0.0 0.237 BI 1 3.0 0.0 0.0 -0.237 BI 1 3.0 0.6667 0.3333 0.5703 BI 1 3.0 0.6667 0.3333 0.0963 BI 1 3.0 0.3333 0.6667 0.9037 BI 1 3.0 0.3333 0.6667 0.4297 BI ...................I IMOGO-12 I----:----I----:----I----:----I----:----I Imogolite with 12 units 72.00 72.00 8.40 90.0 90.0 90.0 P1 0 0 168 168 O 1 1.0 0.111 0.000 0.000 O 1 1.0 0.111 0.000 0.322 O 1 1.0 0.111 0.000 0.644 O 1 1.0 0.107 0.029 0.161 O 1 1.0 0.107 0.029 0.483 O 1 1.0 0.107 0.029 0.805 O 1 1.0 0.096 0.055 0.000 O 1 1.0 0.096 0.055 0.322 O 1 1.0 0.096 0.055 0.644 O 1 1.0 0.078 0.078 0.161 O 1 1.0 0.078 0.078 0.483 O 1 1.0 0.078 0.078 0.805 O 1 1.0 0.055 0.096 0.000 O 1 1.0 0.055 0.096 0.322 O 1 1.0 0.055 0.096 0.644 O 1 1.0 0.029 0.107 0.161 O 1 1.0 0.029 0.107 0.483 O 1 1.0 0.029 0.107 0.805 O 1 1.0 0.000 0.111 0.000 O 1 1.0 0.000 0.111 0.322 O 1 1.0 0.000 0.111 0.644 O 1 1.0 -.029 0.107 0.161 O 1 1.0 -.029 0.107 0.483 O 1 1.0 -.029 0.107 0.805 O 1 1.0 -.055 0.096 0.000 O 1 1.0 -.055 0.096 0.322 O 1 1.0 -.055 0.096 0.644 O 1 1.0 -.078 0.078 0.161 O 1 1.0 -.078 0.078 0.483 O 1 1.0 -.078 0.078 0.805 O 1 1.0 -.096 0.055 0.000 O 1 1.0 -.096 0.055 0.322 O 1 1.0 -.096 0.055 0.644 O 1 1.0 -.107 0.029 0.161 O 1 1.0 -.107 0.029 0.483 O 1 1.0 -.107 0.029 0.805 O 1 1.0 -.111 0.000 0.000 O 1 1.0 -.111 0.000 0.322 O 1 1.0 -.111 0.000 0.644 O 1 1.0 -.107 -.029 0.161 O 1 1.0 -.107 -.029 0.483 O 1 1.0 -.107 -.029 0.805 O 1 1.0 -.096 -.055 0.000 O 1 1.0 -.096 -.055 0.322 O 1 1.0 -.096 -.055 0.644 O 1 1.0 -.078 -.078 0.161 O 1 1.0 -.078 -.078 0.483 O 1 1.0 -.078 -.078 0.805 O 1 1.0 -.055 -.096 0.000 O 1 1.0 -.055 -.096 0.322 O 1 1.0 -.055 -.096 0.644 O 1 1.0 -.029 -.107 0.161 O 1 1.0 -.029 -.107 0.483 O 1 1.0 -.029 -.107 0.805 O 1 1.0 0.000 -.111 0.000 O 1 1.0 0.000 -.111 0.322 O 1 1.0 0.000 -.111 0.644 O 1 1.0 0.029 -.107 0.161 O 1 1.0 0.029 -.107 0.483 O 1 1.0 0.029 -.107 0.805 O 1 1.0 0.055 -.096 0.000 O 1 1.0 0.055 -.096 0.322 O 1 1.0 0.055 -.096 0.644 O 1 1.0 0.078 -.078 0.161 O 1 1.0 0.078 -.078 0.483 O 1 1.0 0.078 -.078 0.805 O 1 1.0 0.096 -.055 0.000 O 1 1.0 0.096 -.055 0.322 O 1 1.0 0.096 -.055 0.644 O 1 1.0 0.107 -.029 0.161 O 1 1.0 0.107 -.029 0.483 O 1 1.0 0.107 -.029 0.805 O 1 1.0 0.129 0.047 0.000 O 1 1.0 0.129 0.047 0.322 O 1 1.0 0.129 0.047 0.644 O 1 1.0 0.113 0.079 0.161 O 1 1.0 0.113 0.079 0.483 O 1 1.0 0.113 0.079 0.805 O 1 1.0 0.088 0.105 0.000 O 1 1.0 0.088 0.105 0.322 O 1 1.0 0.088 0.105 0.644 O 1 1.0 0.058 0.125 0.161 O 1 1.0 0.058 0.125 0.483 O 1 1.0 0.058 0.125 0.805 O 1 1.0 0.024 0.135 0.000 O 1 1.0 0.024 0.135 0.322 O 1 1.0 0.024 0.135 0.644 O 1 1.0 -.012 0.137 0.161 O 1 1.0 -.012 0.137 0.483 O 1 1.0 -.012 0.137 0.805 O 1 1.0 -.047 0.129 0.000 O 1 1.0 -.047 0.129 0.322 O 1 1.0 -.047 0.129 0.644 O 1 1.0 -.079 0.113 0.161 O 1 1.0 -.079 0.113 0.483 O 1 1.0 -.079 0.113 0.805 O 1 1.0 -.105 0.088 0.000 O 1 1.0 -.105 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1.0 -.018 0.102 0.322 Si 2 1.0 -.044 0.094 0.805 Si 2 1.0 -.066 0.079 0.322 Si 2 1.0 -.085 0.059 0.805 Si 2 1.0 -.097 0.035 0.322 Si 2 1.0 -.103 0.009 0.805 Si 2 1.0 -.102 -.018 0.322 Si 2 1.0 -.094 -.044 0.805 Si 2 1.0 -.079 -.066 0.322 Si 2 1.0 -.059 -.085 0.805 Si 2 1.0 -.035 -.097 0.322 Si 2 1.0 -.009 -.103 0.805 Si 2 1.0 0.018 -.102 0.322 Si 2 1.0 0.044 -.094 0.805 Si 2 1.0 0.066 -.079 0.322 Si 2 1.0 0.085 -.059 0.805 Si 2 1.0 0.097 -.035 0.322 Si 2 1.0 0.103 -.009 0.805 Al 3 1.0 0.122 0.022 0.000 Al 3 1.0 0.122 0.022 0.644 Al 3 1.0 0.113 0.053 0.161 Al 3 1.0 0.113 0.053 0.483 Al 3 1.0 0.095 0.080 0.000 Al 3 1.0 0.095 0.080 0.644 Al 3 1.0 0.071 0.102 0.161 Al 3 1.0 0.071 0.102 0.483 Al 3 1.0 0.042 0.117 0.000 Al 3 1.0 0.042 0.117 0.644 Al 3 1.0 0.011 0.124 0.161 Al 3 1.0 0.011 0.124 0.483 Al 3 1.0 -.022 0.122 0.000 Al 3 1.0 -.022 0.122 0.644 Al 3 1.0 -.052 0.113 0.161 Al 3 1.0 -.052 0.113 0.483 Al 3 1.0 -.080 0.095 0.000 Al 3 1.0 -.080 0.095 0.644 Al 3 1.0 -.102 0.071 0.161 Al 3 1.0 -.102 0.071 0.483 Al 3 1.0 -.117 0.043 0.000 Al 3 1.0 -.117 0.043 0.644 Al 3 1.0 -.124 0.011 0.161 Al 3 1.0 -.124 0.011 0.483 Al 3 1.0 -.122 -.022 0.000 Al 3 1.0 -.122 -.022 0.644 Al 3 1.0 -.113 -.052 0.161 Al 3 1.0 -.113 -.052 0.483 Al 3 1.0 -.095 -.080 0.000 Al 3 1.0 -.095 -.080 0.644 Al 3 1.0 -.071 -.102 0.161 Al 3 1.0 -.071 -.102 0.483 Al 3 1.0 -.043 -.117 0.000 Al 3 1.0 -.043 -.117 0.644 Al 3 1.0 -.011 -.124 0.161 Al 3 1.0 -.011 -.124 0.483 Al 3 1.0 0.022 -.122 0.000 Al 3 1.0 0.022 -.122 0.644 Al 3 1.0 0.052 -.113 0.161 Al 3 1.0 0.052 -.113 0.483 Al 3 1.0 0.080 -.095 0.000 Al 3 1.0 0.080 -.095 0.644 Al 3 1.0 0.102 -.071 0.161 Al 3 1.0 0.102 -.071 0.483 Al 3 1.0 0.117 -.043 0.000 Al 3 1.0 0.117 -.043 0.644 Al 3 1.0 0.124 -.011 0.161 Al 3 1.0 0.124 -.011 0.483 H 4 1.0 0.142 0.052 0.000 H 4 1.0 0.142 0.052 0.322 H 4 1.0 0.142 0.052 0.644 H 4 1.0 0.124 0.087 0.161 H 4 1.0 0.124 0.087 0.483 H 4 1.0 0.124 0.087 0.805 H 4 1.0 0.097 0.116 0.000 H 4 1.0 0.097 0.116 0.322 H 4 1.0 0.097 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Oct-1 O 1 1.0 0.015 0.120 0.000 Oct-1 O 1 1.0 0.015 0.120 0.322 Oct-1 O 1 1.0 0.015 0.120 0.644 Oct-1 O 1 1.0 -.015 0.120 0.161 Oct-1 O 1 1.0 -.015 0.120 0.483 Oct-1 O 1 1.0 -.015 0.120 0.805 Oct-1 O 1 1.0 -.043 0.113 0.000 Oct-1 O 1 1.0 -.043 0.113 0.322 Oct-1 O 1 1.0 -.043 0.113 0.644 Oct-1 O 1 1.0 -.069 0.100 0.161 Oct-1 O 1 1.0 -.069 0.100 0.483 Oct-1 O 1 1.0 -.069 0.100 0.805 Oct-1 O 1 1.0 -.091 0.080 0.000 Oct-1 O 1 1.0 -.091 0.080 0.322 Oct-1 O 1 1.0 -.091 0.080 0.644 Oct-1 O 1 1.0 -.107 0.056 0.161 Oct-1 O 1 1.0 -.107 0.056 0.483 Oct-1 O 1 1.0 -.107 0.056 0.805 Oct-1 O 1 1.0 -.118 0.029 0.000 Oct-1 O 1 1.0 -.118 0.029 0.322 Oct-1 O 1 1.0 -.118 0.029 0.644 Oct-1 O 1 1.0 -.121 0.000 0.161 Oct-1 O 1 1.0 -.121 0.000 0.483 Oct-1 O 1 1.0 -.121 0.000 0.805 Oct-1 O 1 1.0 -.118 -.029 0.000 Oct-1 O 1 1.0 -.118 -.029 0.322 Oct-1 O 1 1.0 -.118 -.029 0.644 Oct-1 O 1 1.0 -.107 -.056 0.161 Oct-1 O 1 1.0 -.107 -.056 0.483 Oct-1 O 1 1.0 -.107 -.056 0.805 Oct-1 O 1 1.0 -.091 -.080 0.000 Oct-1 O 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0.140 0.047 0.644 Oct-2 O 2 1.0 0.125 0.079 0.161 Oct-2 O 2 1.0 0.125 0.079 0.483 Oct-2 O 2 1.0 0.125 0.079 0.805 Oct-2 O 2 1.0 0.102 0.107 0.000 Oct-2 O 2 1.0 0.102 0.107 0.322 Oct-2 O 2 1.0 0.102 0.107 0.644 Oct-2 O 2 1.0 0.074 0.128 0.161 Oct-2 O 2 1.0 0.074 0.128 0.483 Oct-2 O 2 1.0 0.074 0.128 0.805 Oct-2 O 2 1.0 0.041 0.142 0.000 Oct-2 O 2 1.0 0.041 0.142 0.322 Oct-2 O 2 1.0 0.041 0.142 0.644 Oct-2 O 2 1.0 0.006 0.148 0.161 Oct-2 O 2 1.0 0.006 0.148 0.483 Oct-2 O 2 1.0 0.006 0.148 0.805 Oct-2 O 2 1.0 -.030 0.145 0.000 Oct-2 O 2 1.0 -.030 0.145 0.322 Oct-2 O 2 1.0 -.030 0.145 0.644 Oct-2 O 2 1.0 -.063 0.134 0.161 Oct-2 O 2 1.0 -.063 0.134 0.483 Oct-2 O 2 1.0 -.063 0.134 0.805 Oct-2 O 2 1.0 -.094 0.115 0.000 Oct-2 O 2 1.0 -.094 0.115 0.322 Oct-2 O 2 1.0 -.094 0.115 0.644 Oct-2 O 2 1.0 -.118 0.089 0.161 Oct-2 O 2 1.0 -.118 0.089 0.483 Oct-2 O 2 1.0 -.118 0.089 0.805 Oct-2 O 2 1.0 -.136 0.058 0.000 Oct-2 O 2 1.0 -.136 0.058 0.322 Oct-2 O 2 1.0 -.136 0.058 0.644 Oct-2 O 2 1.0 -.146 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0.483 Oct-2 O 2 1.0 0.093 -.115 0.805 Oct-2 O 2 1.0 0.118 -.089 0.000 Oct-2 O 2 1.0 0.118 -.089 0.322 Oct-2 O 2 1.0 0.118 -.089 0.644 Oct-2 O 2 1.0 0.136 -.058 0.161 Oct-2 O 2 1.0 0.136 -.058 0.483 Oct-2 O 2 1.0 0.136 -.058 0.805 Oct-2 O 2 1.0 0.146 -.024 0.000 Oct-2 O 2 1.0 0.146 -.024 0.322 Oct-2 O 2 1.0 0.146 -.024 0.644 Oct-2 O 2 1.0 0.147 0.012 0.161 Oct-2 O 2 1.0 0.147 0.012 0.483 Oct-2 O 2 1.0 0.147 0.012 0.805 Oct-2 O 3 1.0 0.090 0.015 0.322 SiOH0 O 3 1.0 0.084 0.036 0.805 SiOH0 O 3 1.0 0.073 0.055 0.322 SiOH0 O 3 1.0 0.058 0.071 0.805 SiOH0 O 3 1.0 0.039 0.083 0.322 SiOH0 O 3 1.0 0.018 0.089 0.805 SiOH0 O 3 1.0 -.004 0.091 0.322 SiOH0 O 3 1.0 -.025 0.088 0.805 SiOH0 O 3 1.0 -.046 0.079 0.322 SiOH0 O 3 1.0 -.063 0.066 0.805 SiOH0 O 3 1.0 -.077 0.049 0.322 SiOH0 O 3 1.0 -.087 0.029 0.805 SiOH0 O 3 1.0 -.091 0.007 0.322 SiOH0 O 3 1.0 -.090 -.015 0.805 SiOH0 O 3 1.0 -.084 -.036 0.322 SiOH0 O 3 1.0 -.073 -.055 0.805 SiOH0 O 3 1.0 -.058 -.071 0.322 SiOH0 O 3 1.0 -.039 -.083 0.805 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0.179 0.805 Oct-2 O 2 1.0 -.095 0.164 0.000 Oct-2 O 2 1.0 -.095 0.164 0.322 Oct-2 O 2 1.0 -.095 0.164 0.644 Oct-2 O 2 1.0 -.123 0.144 0.161 Oct-2 O 2 1.0 -.123 0.144 0.483 Oct-2 O 2 1.0 -.123 0.144 0.805 Oct-2 O 2 1.0 -.147 0.119 0.000 Oct-2 O 2 1.0 -.147 0.119 0.322 Oct-2 O 2 1.0 -.147 0.119 0.644 Oct-2 O 2 1.0 -.167 0.090 0.161 Oct-2 O 2 1.0 -.167 0.090 0.483 Oct-2 O 2 1.0 -.167 0.090 0.805 Oct-2 O 2 1.0 -.180 0.057 0.000 Oct-2 O 2 1.0 -.180 0.057 0.322 Oct-2 O 2 1.0 -.180 0.057 0.644 Oct-2 O 2 1.0 -.188 0.023 0.161 Oct-2 O 2 1.0 -.188 0.023 0.483 Oct-2 O 2 1.0 -.188 0.023 0.805 Oct-2 O 2 1.0 -.189 -.012 0.000 Oct-2 O 2 1.0 -.189 -.012 0.322 Oct-2 O 2 1.0 -.189 -.012 0.644 Oct-2 O 2 1.0 -.184 -.046 0.161 Oct-2 O 2 1.0 -.184 -.046 0.483 Oct-2 O 2 1.0 -.184 -.046 0.805 Oct-2 O 2 1.0 -.172 -.079 0.000 Oct-2 O 2 1.0 -.172 -.079 0.322 Oct-2 O 2 1.0 -.172 -.079 0.644 Oct-2 O 2 1.0 -.155 -.109 0.161 Oct-2 O 2 1.0 -.155 -.109 0.483 Oct-2 O 2 1.0 -.155 -.109 0.805 Oct-2 O 2 1.0 -.132 -.136 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7 1.0 0.123 -.118 0.322 SiOH1 H 7 1.0 0.139 -.099 0.805 SiOH1 H 7 1.0 0.152 -.078 0.322 SiOH1 H 7 1.0 0.161 -.056 0.805 SiOH1 H 7 1.0 0.168 -.032 0.322 SiOH1 H 7 1.0 0.170 -.008 0.805 SiOH1 O O O Si Al H H ...................I IMOGO-F-12 I----:----I----:----I----:----I----:----I Imogolite with 12 units 72.00 72.00 8.40 90.0 90.0 90.0 P1 0 0 168 72 O 1 1.0 0.111 0.000 0.000 Oct-1 O 1 1.0 0.111 0.000 0.322 Oct-1 O 1 1.0 0.111 0.000 0.644 Oct-1 O 1 1.0 0.107 0.029 0.161 Oct-1 O 1 1.0 0.107 0.029 0.483 Oct-1 O 1 1.0 0.107 0.029 0.805 Oct-1 O 1 1.0 0.096 0.055 0.000 Oct-1 O 1 1.0 0.096 0.055 0.322 Oct-1 O 1 1.0 0.096 0.055 0.644 Oct-1 O 1 1.0 0.078 0.078 0.161 Oct-1 O 1 1.0 0.078 0.078 0.483 Oct-1 O 1 1.0 0.078 0.078 0.805 Oct-1 O 1 1.0 0.055 0.096 0.000 Oct-1 O 1 1.0 0.055 0.096 0.322 Oct-1 O 1 1.0 0.055 0.096 0.644 Oct-1 O 1 1.0 0.029 0.107 0.161 Oct-1 O 1 1.0 0.029 0.107 0.483 Oct-1 O 1 1.0 0.029 0.107 0.805 Oct-1 O 1 1.0 0.000 0.111 0.000 Oct-1 O 1 1.0 0.000 0.111 0.322 Oct-1 O 1 1.0 0.000 0.111 0.644 Oct-1 O 1 1.0 -.029 0.107 0.161 Oct-1 O 1 1.0 -.029 0.107 0.483 Oct-1 O 1 1.0 -.029 0.107 0.805 Oct-1 O 1 1.0 -.055 0.096 0.000 Oct-1 O 1 1.0 -.055 0.096 0.322 Oct-1 O 1 1.0 -.055 0.096 0.644 Oct-1 O 1 1.0 -.078 0.078 0.161 Oct-1 O 1 1.0 -.078 0.078 0.483 Oct-1 O 1 1.0 -.078 0.078 0.805 Oct-1 O 1 1.0 -.096 0.055 0.000 Oct-1 O 1 1.0 -.096 0.055 0.322 Oct-1 O 1 1.0 -.096 0.055 0.644 Oct-1 O 1 1.0 -.107 0.029 0.161 Oct-1 O 1 1.0 -.107 0.029 0.483 Oct-1 O 1 1.0 -.107 0.029 0.805 Oct-1 O 1 1.0 -.111 0.000 0.000 Oct-1 O 1 1.0 -.111 0.000 0.322 Oct-1 O 1 1.0 -.111 0.000 0.644 Oct-1 O 1 1.0 -.107 -.029 0.161 Oct-1 O 1 1.0 -.107 -.029 0.483 Oct-1 O 1 1.0 -.107 -.029 0.805 Oct-1 O 1 1.0 -.096 -.055 0.000 Oct-1 O 1 1.0 -.096 -.055 0.322 Oct-1 O 1 1.0 -.096 -.055 0.644 Oct-1 O 1 1.0 -.078 -.078 0.161 Oct-1 O 1 1.0 -.078 -.078 0.483 Oct-1 O 1 1.0 -.078 -.078 0.805 Oct-1 O 1 1.0 -.055 -.096 0.000 Oct-1 O 1 1.0 -.055 -.096 0.322 Oct-1 O 1 1.0 -.055 -.096 0.644 Oct-1 O 1 1.0 -.029 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0.483 Oct-2 O 2 1.0 0.058 0.125 0.805 Oct-2 O 2 1.0 0.024 0.135 0.000 Oct-2 O 2 1.0 0.024 0.135 0.322 Oct-2 O 2 1.0 0.024 0.135 0.644 Oct-2 O 2 1.0 -.012 0.137 0.161 Oct-2 O 2 1.0 -.012 0.137 0.483 Oct-2 O 2 1.0 -.012 0.137 0.805 Oct-2 O 2 1.0 -.047 0.129 0.000 Oct-2 O 2 1.0 -.047 0.129 0.322 Oct-2 O 2 1.0 -.047 0.129 0.644 Oct-2 O 2 1.0 -.079 0.113 0.161 Oct-2 O 2 1.0 -.079 0.113 0.483 Oct-2 O 2 1.0 -.079 0.113 0.805 Oct-2 O 2 1.0 -.105 0.088 0.000 Oct-2 O 2 1.0 -.105 0.088 0.322 Oct-2 O 2 1.0 -.105 0.088 0.644 Oct-2 O 2 1.0 -.125 0.058 0.161 Oct-2 O 2 1.0 -.125 0.058 0.483 Oct-2 O 2 1.0 -.125 0.058 0.805 Oct-2 O 2 1.0 -.135 0.024 0.000 Oct-2 O 2 1.0 -.135 0.024 0.322 Oct-2 O 2 1.0 -.135 0.024 0.644 Oct-2 O 2 1.0 -.137 -.012 0.161 Oct-2 O 2 1.0 -.137 -.012 0.483 Oct-2 O 2 1.0 -.137 -.012 0.805 Oct-2 O 2 1.0 -.129 -.047 0.000 Oct-2 O 2 1.0 -.129 -.047 0.322 Oct-2 O 2 1.0 -.129 -.047 0.644 Oct-2 O 2 1.0 -.113 -.079 0.161 Oct-2 O 2 1.0 -.113 -.079 0.483 Oct-2 O 2 1.0 -.113 -.079 0.805 Oct-2 O 2 1.0 -.088 -.105 0.000 Oct-2 O 2 1.0 -.088 -.105 0.322 Oct-2 O 2 1.0 -.088 -.105 0.644 Oct-2 O 2 1.0 -.058 -.125 0.161 Oct-2 O 2 1.0 -.058 -.125 0.483 Oct-2 O 2 1.0 -.058 -.125 0.805 Oct-2 O 2 1.0 -.024 -.135 0.000 Oct-2 O 2 1.0 -.024 -.135 0.322 Oct-2 O 2 1.0 -.024 -.135 0.644 Oct-2 O 2 1.0 0.012 -.137 0.161 Oct-2 O 2 1.0 0.012 -.137 0.483 Oct-2 O 2 1.0 0.012 -.137 0.805 Oct-2 O 2 1.0 0.047 -.129 0.000 Oct-2 O 2 1.0 0.047 -.129 0.322 Oct-2 O 2 1.0 0.047 -.129 0.644 Oct-2 O 2 1.0 0.079 -.113 0.161 Oct-2 O 2 1.0 0.079 -.113 0.483 Oct-2 O 2 1.0 0.079 -.113 0.805 Oct-2 O 2 1.0 0.105 -.088 0.000 Oct-2 O 2 1.0 0.105 -.088 0.322 Oct-2 O 2 1.0 0.105 -.088 0.644 Oct-2 O 2 1.0 0.125 -.058 0.161 Oct-2 O 2 1.0 0.125 -.058 0.483 Oct-2 O 2 1.0 0.125 -.058 0.805 Oct-2 O 2 1.0 0.135 -.024 0.000 Oct-2 O 2 1.0 0.135 -.024 0.322 Oct-2 O 2 1.0 0.135 -.024 0.644 Oct-2 O 2 1.0 0.137 0.012 0.161 Oct-2 O 2 1.0 0.137 0.012 0.483 Oct-2 O 2 1.0 0.137 0.012 0.805 Oct-2 O 3 1.0 0.080 0.014 0.322 SiOH0 O 3 1.0 0.073 0.034 0.805 SiOH0 O 3 1.0 0.062 0.052 0.322 SiOH0 O 3 1.0 0.046 0.066 0.805 SiOH0 O 3 1.0 0.028 0.076 0.322 SiOH0 O 3 1.0 0.007 0.081 0.805 SiOH0 O 3 1.0 -.014 0.080 0.322 SiOH0 O 3 1.0 -.034 0.073 0.805 SiOH0 O 3 1.0 -.052 0.062 0.322 SiOH0 O 3 1.0 -.066 0.046 0.805 SiOH0 O 3 1.0 -.076 0.028 0.322 SiOH0 O 3 1.0 -.081 0.007 0.805 SiOH0 O 3 1.0 -.080 -.014 0.322 SiOH0 O 3 1.0 -.073 -.034 0.805 SiOH0 O 3 1.0 -.062 -.052 0.322 SiOH0 O 3 1.0 -.046 -.066 0.805 SiOH0 O 3 1.0 -.028 -.076 0.322 SiOH0 O 3 1.0 -.007 -.081 0.805 SiOH0 O 3 1.0 0.014 -.080 0.322 SiOH0 O 3 1.0 0.034 -.073 0.805 SiOH0 O 3 1.0 0.052 -.062 0.322 SiOH0 O 3 1.0 0.066 -.046 0.805 SiOH0 O 3 1.0 0.076 -.028 0.322 SiOH0 O 3 1.0 0.081 -.007 0.805 SiOH0 Si 4 1.0 0.102 0.018 0.322 Si-0 Si 4 1.0 0.094 0.044 0.805 Si-0 Si 4 1.0 0.079 0.066 0.322 Si-0 Si 4 1.0 0.059 0.085 0.805 Si-0 Si 4 1.0 0.035 0.097 0.322 Si-0 Si 4 1.0 0.009 0.103 0.805 Si-0 Si 4 1.0 -.018 0.102 0.322 Si-0 Si 4 1.0 -.044 0.094 0.805 Si-0 Si 4 1.0 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-.009 0.805 Si-0 Al 5 1.0 0.154 0.022 0.000 Al-0 Al 5 1.0 0.154 0.022 0.644 Al-0 Al 5 1.0 0.146 0.053 0.161 Al-0 Al 5 1.0 0.146 0.053 0.483 Al-0 Al 5 1.0 0.132 0.082 0.000 Al-0 Al 5 1.0 0.132 0.082 0.644 Al-0 Al 5 1.0 0.112 0.108 0.161 Al-0 Al 5 1.0 0.112 0.108 0.483 Al-0 Al 5 1.0 0.087 0.129 0.000 Al-0 Al 5 1.0 0.087 0.129 0.644 Al-0 Al 5 1.0 0.058 0.144 0.161 Al-0 Al 5 1.0 0.058 0.144 0.483 Al-0 Al 5 1.0 0.027 0.153 0.000 Al-0 Al 5 1.0 0.027 0.153 0.644 Al-0 Al 5 1.0 -.005 0.155 0.161 Al-0 Al 5 1.0 -.005 0.155 0.483 Al-0 Al 5 1.0 -.038 0.151 0.000 Al-0 Al 5 1.0 -.038 0.151 0.644 Al-0 Al 5 1.0 -.068 0.140 0.161 Al-0 Al 5 1.0 -.068 0.140 0.483 Al-0 Al 5 1.0 -.096 0.122 0.000 Al-0 Al 5 1.0 -.096 0.122 0.644 Al-0 Al 5 1.0 -.119 0.100 0.161 Al-0 Al 5 1.0 -.119 0.100 0.483 Al-0 Al 5 1.0 -.137 0.073 0.000 Al-0 Al 5 1.0 -.137 0.073 0.644 Al-0 Al 5 1.0 -.149 0.043 0.161 Al-0 Al 5 1.0 -.149 0.043 0.483 Al-0 Al 5 1.0 -.155 0.011 0.000 Al-0 Al 5 1.0 -.155 0.011 0.644 Al-0 Al 5 1.0 -.154 -.022 0.161 Al-0 Al 5 1.0 -.154 -.022 0.483 Al-0 Al 5 1.0 -.146 -.053 0.000 Al-0 Al 5 1.0 -.146 -.053 0.644 Al-0 Al 5 1.0 -.132 -.082 0.161 Al-0 Al 5 1.0 -.132 -.082 0.483 Al-0 Al 5 1.0 -.112 -.108 0.000 Al-0 Al 5 1.0 -.112 -.108 0.644 Al-0 Al 5 1.0 -.087 -.129 0.161 Al-0 Al 5 1.0 -.087 -.129 0.483 Al-0 Al 5 1.0 -.058 -.144 0.000 Al-0 Al 5 1.0 -.058 -.144 0.644 Al-0 Al 5 1.0 -.027 -.153 0.161 Al-0 Al 5 1.0 -.027 -.153 0.483 Al-0 Al 5 1.0 0.005 -.155 0.000 Al-0 Al 5 1.0 0.005 -.155 0.644 Al-0 Al 5 1.0 0.038 -.151 0.161 Al-0 Al 5 1.0 0.038 -.151 0.483 Al-0 Al 5 1.0 0.068 -.140 0.000 Al-0 Al 5 1.0 0.068 -.140 0.644 Al-0 Al 5 1.0 0.096 -.122 0.161 Al-0 Al 5 1.0 0.096 -.122 0.483 Al-0 Al 5 1.0 0.119 -.100 0.000 Al-0 Al 5 1.0 0.119 -.100 0.644 Al-0 Al 5 1.0 0.137 -.073 0.161 Al-0 Al 5 1.0 0.137 -.073 0.483 Al-0 Al 5 1.0 0.149 -.043 0.000 Al-0 Al 5 1.0 0.149 -.043 0.644 Al-0 Al 5 1.0 0.155 -.011 0.161 Al-0 Al 5 1.0 0.155 -.011 0.483 Al-0 O F F Si Al ...................I IMOGO-F-16 I----:----I----:----I----:----I----:----I Imogolite with 16 units 72.00 72.00 8.40 90.0 90.0 90.0 P1 0 0 224 96 O 1 1.0 0.152 0.000 0.000 Oct-1 O 1 1.0 0.152 0.000 0.322 Oct-1 O 1 1.0 0.152 0.000 0.644 Oct-1 O 1 1.0 0.149 0.030 0.161 Oct-1 O 1 1.0 0.149 0.030 0.483 Oct-1 O 1 1.0 0.149 0.030 0.805 Oct-1 O 1 1.0 0.141 0.058 0.000 Oct-1 O 1 1.0 0.141 0.058 0.322 Oct-1 O 1 1.0 0.141 0.058 0.644 Oct-1 O 1 1.0 0.127 0.085 0.161 Oct-1 O 1 1.0 0.127 0.085 0.483 Oct-1 O 1 1.0 0.127 0.085 0.805 Oct-1 O 1 1.0 0.108 0.108 0.000 Oct-1 O 1 1.0 0.108 0.108 0.322 Oct-1 O 1 1.0 0.108 0.108 0.644 Oct-1 O 1 1.0 0.085 0.127 0.161 Oct-1 O 1 1.0 0.085 0.127 0.483 Oct-1 O 1 1.0 0.085 0.127 0.805 Oct-1 O 1 1.0 0.058 0.141 0.000 Oct-1 O 1 1.0 0.058 0.141 0.322 Oct-1 O 1 1.0 0.058 0.141 0.644 Oct-1 O 1 1.0 0.030 0.149 0.161 Oct-1 O 1 1.0 0.030 0.149 0.483 Oct-1 O 1 1.0 0.030 0.149 0.805 Oct-1 O 1 1.0 0.000 0.152 0.000 Oct-1 O 1 1.0 0.000 0.152 0.322 Oct-1 O 1 1.0 0.000 0.152 0.644 Oct-1 O 1 1.0 -.030 0.149 0.161 Oct-1 O 1 1.0 -.030 0.149 0.483 Oct-1 O 1 1.0 -.030 0.149 0.805 Oct-1 O 1 1.0 -.058 0.141 0.000 Oct-1 O 1 1.0 -.058 0.141 0.322 Oct-1 O 1 1.0 -.058 0.141 0.644 Oct-1 O 1 1.0 -.085 0.127 0.161 Oct-1 O 1 1.0 -.085 0.127 0.483 Oct-1 O 1 1.0 -.085 0.127 0.805 Oct-1 O 1 1.0 -.108 0.108 0.000 Oct-1 O 1 1.0 -.108 0.108 0.322 Oct-1 O 1 1.0 -.108 0.108 0.644 Oct-1 O 1 1.0 -.127 0.085 0.161 Oct-1 O 1 1.0 -.127 0.085 0.483 Oct-1 O 1 1.0 -.127 0.085 0.805 Oct-1 O 1 1.0 -.141 0.058 0.000 Oct-1 O 1 1.0 -.141 0.058 0.322 Oct-1 O 1 1.0 -.141 0.058 0.644 Oct-1 O 1 1.0 -.149 0.030 0.161 Oct-1 O 1 1.0 -.149 0.030 0.483 Oct-1 O 1 1.0 -.149 0.030 0.805 Oct-1 O 1 1.0 -.152 0.000 0.000 Oct-1 O 1 1.0 -.152 0.000 0.322 Oct-1 O 1 1.0 -.152 0.000 0.644 Oct-1 O 1 1.0 -.149 -.030 0.161 Oct-1 O 1 1.0 -.149 -.030 0.483 Oct-1 O 1 1.0 -.149 -.030 0.805 Oct-1 O 1 1.0 -.141 -.058 0.000 Oct-1 O 1 1.0 -.141 -.058 0.322 Oct-1 O 1 1.0 -.141 -.058 0.644 Oct-1 O 1 1.0 -.127 -.085 0.161 Oct-1 O 1 1.0 -.127 -.085 0.483 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-.046 0.173 0.322 Oct-2 O 2 1.0 -.046 0.173 0.644 Oct-2 O 2 1.0 -.079 0.160 0.161 Oct-2 O 2 1.0 -.079 0.160 0.483 Oct-2 O 2 1.0 -.079 0.160 0.805 Oct-2 O 2 1.0 -.109 0.142 0.000 Oct-2 O 2 1.0 -.109 0.142 0.322 Oct-2 O 2 1.0 -.109 0.142 0.644 Oct-2 O 2 1.0 -.135 0.118 0.161 Oct-2 O 2 1.0 -.135 0.118 0.483 Oct-2 O 2 1.0 -.135 0.118 0.805 Oct-2 O 2 1.0 -.155 0.089 0.000 Oct-2 O 2 1.0 -.155 0.089 0.322 Oct-2 O 2 1.0 -.155 0.089 0.644 Oct-2 O 2 1.0 -.169 0.058 0.161 Oct-2 O 2 1.0 -.169 0.058 0.483 Oct-2 O 2 1.0 -.169 0.058 0.805 Oct-2 O 2 1.0 -.177 0.023 0.000 Oct-2 O 2 1.0 -.177 0.023 0.322 Oct-2 O 2 1.0 -.177 0.023 0.644 Oct-2 O 2 1.0 -.179 -.012 0.161 Oct-2 O 2 1.0 -.179 -.012 0.483 Oct-2 O 2 1.0 -.179 -.012 0.805 Oct-2 O 2 1.0 -.173 -.046 0.000 Oct-2 O 2 1.0 -.173 -.046 0.322 Oct-2 O 2 1.0 -.173 -.046 0.644 Oct-2 O 2 1.0 -.160 -.079 0.161 Oct-2 O 2 1.0 -.160 -.079 0.483 Oct-2 O 2 1.0 -.160 -.079 0.805 Oct-2 O 2 1.0 -.142 -.109 0.000 Oct-2 O 2 1.0 -.142 -.109 0.322 Oct-2 O 2 1.0 -.142 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0.161 Oct-2 O 2 1.0 0.169 -.058 0.483 Oct-2 O 2 1.0 0.169 -.058 0.805 Oct-2 O 2 1.0 0.177 -.023 0.000 Oct-2 O 2 1.0 0.177 -.023 0.322 Oct-2 O 2 1.0 0.177 -.023 0.644 Oct-2 O 2 1.0 0.179 0.012 0.161 Oct-2 O 2 1.0 0.179 0.012 0.483 Oct-2 O 2 1.0 0.179 0.012 0.805 Oct-2 O 3 1.0 0.121 0.016 0.322 SiOH0 O 3 1.0 0.116 0.039 0.805 SiOH0 O 3 1.0 0.106 0.061 0.322 SiOH0 O 3 1.0 0.092 0.081 0.805 SiOH0 O 3 1.0 0.075 0.097 0.322 SiOH0 O 3 1.0 0.054 0.110 0.805 SiOH0 O 3 1.0 0.032 0.118 0.322 SiOH0 O 3 1.0 0.008 0.122 0.805 SiOH0 O 3 1.0 -.016 0.121 0.322 SiOH0 O 3 1.0 -.039 0.116 0.805 SiOH0 O 3 1.0 -.061 0.106 0.322 SiOH0 O 3 1.0 -.081 0.092 0.805 SiOH0 O 3 1.0 -.097 0.075 0.322 SiOH0 O 3 1.0 -.110 0.054 0.805 SiOH0 O 3 1.0 -.118 0.032 0.322 SiOH0 O 3 1.0 -.122 0.008 0.805 SiOH0 O 3 1.0 -.121 -.016 0.322 SiOH0 O 3 1.0 -.116 -.039 0.805 SiOH0 O 3 1.0 -.106 -.061 0.322 SiOH0 O 3 1.0 -.092 -.081 0.805 SiOH0 O 3 1.0 -.075 -.097 0.322 SiOH0 O 3 1.0 -.054 -.110 0.805 SiOH0 O 3 1.0 -.032 -.118 0.322 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-.143 0.000 Al-0 Al 5 1.0 0.083 -.143 0.644 Al-0 Al 5 1.0 0.109 -.125 0.161 Al-0 Al 5 1.0 0.109 -.125 0.483 Al-0 Al 5 1.0 0.131 -.101 0.000 Al-0 Al 5 1.0 0.131 -.101 0.644 Al-0 Al 5 1.0 0.149 -.073 0.161 Al-0 Al 5 1.0 0.149 -.073 0.483 Al-0 Al 5 1.0 0.160 -.043 0.000 Al-0 Al 5 1.0 0.160 -.043 0.644 Al-0 Al 5 1.0 0.165 -.011 0.161 Al-0 Al 5 1.0 0.165 -.011 0.483 Al-0 O F F Si Al ...................I IMOGO-F-18 I----:----I----:----I----:----I----:----I Imogolite with 18 units 72.00 72.00 8.40 90.0 90.0 90.0 P1 0 0 252 108 O 1 1.0 0.173 0.000 0.000 Oct-1 O 1 1.0 0.173 0.000 0.322 Oct-1 O 1 1.0 0.173 0.000 0.644 Oct-1 O 1 1.0 0.170 0.030 0.161 Oct-1 O 1 1.0 0.170 0.030 0.483 Oct-1 O 1 1.0 0.170 0.030 0.805 Oct-1 O 1 1.0 0.163 0.059 0.000 Oct-1 O 1 1.0 0.163 0.059 0.322 Oct-1 O 1 1.0 0.163 0.059 0.644 Oct-1 O 1 1.0 0.150 0.087 0.161 Oct-1 O 1 1.0 0.150 0.087 0.483 Oct-1 O 1 1.0 0.150 0.087 0.805 Oct-1 O 1 1.0 0.133 0.111 0.000 Oct-1 O 1 1.0 0.133 0.111 0.322 Oct-1 O 1 1.0 0.133 0.111 0.644 Oct-1 O 1 1.0 0.111 0.133 0.161 Oct-1 O 1 1.0 0.111 0.133 0.483 Oct-1 O 1 1.0 0.111 0.133 0.805 Oct-1 O 1 1.0 0.087 0.150 0.000 Oct-1 O 1 1.0 0.087 0.150 0.322 Oct-1 O 1 1.0 0.087 0.150 0.644 Oct-1 O 1 1.0 0.059 0.163 0.161 Oct-1 O 1 1.0 0.059 0.163 0.483 Oct-1 O 1 1.0 0.059 0.163 0.805 Oct-1 O 1 1.0 0.030 0.170 0.000 Oct-1 O 1 1.0 0.030 0.170 0.322 Oct-1 O 1 1.0 0.030 0.170 0.644 Oct-1 O 1 1.0 0.000 0.173 0.161 Oct-1 O 1 1.0 0.000 0.173 0.483 Oct-1 O 1 1.0 0.000 0.173 0.805 Oct-1 O 1 1.0 -.030 0.170 0.000 Oct-1 O 1 1.0 -.030 0.170 0.322 Oct-1 O 1 1.0 -.030 0.170 0.644 Oct-1 O 1 1.0 -.059 0.163 0.161 Oct-1 O 1 1.0 -.059 0.163 0.483 Oct-1 O 1 1.0 -.059 0.163 0.805 Oct-1 O 1 1.0 -.087 0.150 0.000 Oct-1 O 1 1.0 -.087 0.150 0.322 Oct-1 O 1 1.0 -.087 0.150 0.644 Oct-1 O 1 1.0 -.111 0.133 0.161 Oct-1 O 1 1.0 -.111 0.133 0.483 Oct-1 O 1 1.0 -.111 0.133 0.805 Oct-1 O 1 1.0 -.133 0.111 0.000 Oct-1 O 1 1.0 -.133 0.111 0.322 Oct-1 O 1 1.0 -.133 0.111 0.644 Oct-1 O 1 1.0 -.150 0.087 0.161 Oct-1 O 1 1.0 -.150 0.087 0.483 Oct-1 O 1 1.0 -.150 0.087 0.805 Oct-1 O 1 1.0 -.163 0.059 0.000 Oct-1 O 1 1.0 -.163 0.059 0.322 Oct-1 O 1 1.0 -.163 0.059 0.644 Oct-1 O 1 1.0 -.170 0.030 0.161 Oct-1 O 1 1.0 -.170 0.030 0.483 Oct-1 O 1 1.0 -.170 0.030 0.805 Oct-1 O 1 1.0 -.173 0.000 0.000 Oct-1 O 1 1.0 -.173 0.000 0.322 Oct-1 O 1 1.0 -.173 0.000 0.644 Oct-1 O 1 1.0 -.170 -.030 0.161 Oct-1 O 1 1.0 -.170 -.030 0.483 Oct-1 O 1 1.0 -.170 -.030 0.805 Oct-1 O 1 1.0 -.163 -.059 0.000 Oct-1 O 1 1.0 -.163 -.059 0.322 Oct-1 O 1 1.0 -.163 -.059 0.644 Oct-1 O 1 1.0 -.150 -.087 0.161 Oct-1 O 1 1.0 -.150 -.087 0.483 Oct-1 O 1 1.0 -.150 -.087 0.805 Oct-1 O 1 1.0 -.133 -.111 0.000 Oct-1 O 1 1.0 -.133 -.111 0.322 Oct-1 O 1 1.0 -.133 -.111 0.644 Oct-1 O 1 1.0 -.111 -.133 0.161 Oct-1 O 1 1.0 -.111 -.133 0.483 Oct-1 O 1 1.0 -.111 -.133 0.805 Oct-1 O 1 1.0 -.087 -.150 0.000 Oct-1 O 1 1.0 -.087 -.150 0.322 Oct-1 O 1 1.0 -.087 -.150 0.644 Oct-1 O 1 1.0 -.059 -.163 0.161 Oct-1 O 1 1.0 -.059 -.163 0.483 Oct-1 O 1 1.0 -.059 -.163 0.805 Oct-1 O 1 1.0 -.030 -.170 0.000 Oct-1 O 1 1.0 -.030 -.170 0.322 Oct-1 O 1 1.0 -.030 -.170 0.644 Oct-1 O 1 1.0 0.000 -.173 0.161 Oct-1 O 1 1.0 0.000 -.173 0.483 Oct-1 O 1 1.0 0.000 -.173 0.805 Oct-1 O 1 1.0 0.030 -.170 0.000 Oct-1 O 1 1.0 0.030 -.170 0.322 Oct-1 O 1 1.0 0.030 -.170 0.644 Oct-1 O 1 1.0 0.059 -.163 0.161 Oct-1 O 1 1.0 0.059 -.163 0.483 Oct-1 O 1 1.0 0.059 -.163 0.805 Oct-1 O 1 1.0 0.087 -.150 0.000 Oct-1 O 1 1.0 0.087 -.150 0.322 Oct-1 O 1 1.0 0.087 -.150 0.644 Oct-1 O 1 1.0 0.111 -.133 0.161 Oct-1 O 1 1.0 0.111 -.133 0.483 Oct-1 O 1 1.0 0.111 -.133 0.805 Oct-1 O 1 1.0 0.133 -.111 0.000 Oct-1 O 1 1.0 0.133 -.111 0.322 Oct-1 O 1 1.0 0.133 -.111 0.644 Oct-1 O 1 1.0 0.150 -.087 0.161 Oct-1 O 1 1.0 0.150 -.087 0.483 Oct-1 O 1 1.0 0.150 -.087 0.805 Oct-1 O 1 1.0 0.163 -.059 0.000 Oct-1 O 1 1.0 0.163 -.059 0.322 Oct-1 O 1 1.0 0.163 -.059 0.644 Oct-1 O 1 1.0 0.170 -.030 0.161 Oct-1 O 1 1.0 0.170 -.030 0.483 Oct-1 O 1 1.0 0.170 -.030 0.805 Oct-1 O 2 1.0 0.194 0.046 0.000 Oct-2 O 2 1.0 0.194 0.046 0.322 Oct-2 O 2 1.0 0.194 0.046 0.644 Oct-2 O 2 1.0 0.183 0.079 0.161 Oct-2 O 2 1.0 0.183 0.079 0.483 Oct-2 O 2 1.0 0.183 0.079 0.805 Oct-2 O 2 1.0 0.167 0.110 0.000 Oct-2 O 2 1.0 0.167 0.110 0.322 Oct-2 O 2 1.0 0.167 0.110 0.644 Oct-2 O 2 1.0 0.145 0.137 0.161 Oct-2 O 2 1.0 0.145 0.137 0.483 Oct-2 O 2 1.0 0.145 0.137 0.805 Oct-2 O 2 1.0 0.119 0.160 0.000 Oct-2 O 2 1.0 0.119 0.160 0.322 Oct-2 O 2 1.0 0.119 0.160 0.644 Oct-2 O 2 1.0 0.090 0.178 0.161 Oct-2 O 2 1.0 0.090 0.178 0.483 Oct-2 O 2 1.0 0.090 0.178 0.805 Oct-2 O 2 1.0 0.057 0.191 0.000 Oct-2 O 2 1.0 0.057 0.191 0.322 Oct-2 O 2 1.0 0.057 0.191 0.644 Oct-2 O 2 1.0 0.023 0.198 0.161 Oct-2 O 2 1.0 0.023 0.198 0.483 Oct-2 O 2 1.0 0.023 0.198 0.805 Oct-2 O 2 1.0 -.012 0.199 0.000 Oct-2 O 2 1.0 -.012 0.199 0.322 Oct-2 O 2 1.0 -.012 0.199 0.644 Oct-2 O 2 1.0 -.046 0.194 0.161 Oct-2 O 2 1.0 -.046 0.194 0.483 Oct-2 O 2 1.0 -.046 0.194 0.805 Oct-2 O 2 1.0 -.079 0.183 0.000 Oct-2 O 2 1.0 -.079 0.183 0.322 Oct-2 O 2 1.0 -.079 0.183 0.644 Oct-2 O 2 1.0 -.110 0.167 0.161 Oct-2 O 2 1.0 -.110 0.167 0.483 Oct-2 O 2 1.0 -.110 0.167 0.805 Oct-2 O 2 1.0 -.137 0.145 0.000 Oct-2 O 2 1.0 -.137 0.145 0.322 Oct-2 O 2 1.0 -.137 0.145 0.644 Oct-2 O 2 1.0 -.160 0.119 0.161 Oct-2 O 2 1.0 -.160 0.119 0.483 Oct-2 O 2 1.0 -.160 0.119 0.805 Oct-2 O 2 1.0 -.178 0.090 0.000 Oct-2 O 2 1.0 -.178 0.090 0.322 Oct-2 O 2 1.0 -.178 0.090 0.644 Oct-2 O 2 1.0 -.191 0.057 0.161 Oct-2 O 2 1.0 -.191 0.057 0.483 Oct-2 O 2 1.0 -.191 0.057 0.805 Oct-2 O 2 1.0 -.198 0.023 0.000 Oct-2 O 2 1.0 -.198 0.023 0.322 Oct-2 O 2 1.0 -.198 0.023 0.644 Oct-2 O 2 1.0 -.199 -.012 0.161 Oct-2 O 2 1.0 -.199 -.012 0.483 Oct-2 O 2 1.0 -.199 -.012 0.805 Oct-2 O 2 1.0 -.194 -.046 0.000 Oct-2 O 2 1.0 -.194 -.046 0.322 Oct-2 O 2 1.0 -.194 -.046 0.644 Oct-2 O 2 1.0 -.183 -.079 0.161 Oct-2 O 2 1.0 -.183 -.079 0.483 Oct-2 O 2 1.0 -.183 -.079 0.805 Oct-2 O 2 1.0 -.167 -.110 0.000 Oct-2 O 2 1.0 -.167 -.110 0.322 Oct-2 O 2 1.0 -.167 -.110 0.644 Oct-2 O 2 1.0 -.145 -.137 0.161 Oct-2 O 2 1.0 -.145 -.137 0.483 Oct-2 O 2 1.0 -.145 -.137 0.805 Oct-2 O 2 1.0 -.119 -.160 0.000 Oct-2 O 2 1.0 -.119 -.160 0.322 Oct-2 O 2 1.0 -.119 -.160 0.644 Oct-2 O 2 1.0 -.090 -.178 0.161 Oct-2 O 2 1.0 -.090 -.178 0.483 Oct-2 O 2 1.0 -.090 -.178 0.805 Oct-2 O 2 1.0 -.057 -.191 0.000 Oct-2 O 2 1.0 -.057 -.191 0.322 Oct-2 O 2 1.0 -.057 -.191 0.644 Oct-2 O 2 1.0 -.023 -.198 0.161 Oct-2 O 2 1.0 -.023 -.198 0.483 Oct-2 O 2 1.0 -.023 -.198 0.805 Oct-2 O 2 1.0 0.012 -.199 0.000 Oct-2 O 2 1.0 0.012 -.199 0.322 Oct-2 O 2 1.0 0.012 -.199 0.644 Oct-2 O 2 1.0 0.046 -.194 0.161 Oct-2 O 2 1.0 0.046 -.194 0.483 Oct-2 O 2 1.0 0.046 -.194 0.805 Oct-2 O 2 1.0 0.079 -.183 0.000 Oct-2 O 2 1.0 0.079 -.183 0.322 Oct-2 O 2 1.0 0.079 -.183 0.644 Oct-2 O 2 1.0 0.110 -.167 0.161 Oct-2 O 2 1.0 0.110 -.167 0.483 Oct-2 O 2 1.0 0.110 -.167 0.805 Oct-2 O 2 1.0 0.137 -.145 0.000 Oct-2 O 2 1.0 0.137 -.145 0.322 Oct-2 O 2 1.0 0.137 -.145 0.644 Oct-2 O 2 1.0 0.160 -.119 0.161 Oct-2 O 2 1.0 0.160 -.119 0.483 Oct-2 O 2 1.0 0.160 -.119 0.805 Oct-2 O 2 1.0 0.178 -.090 0.000 Oct-2 O 2 1.0 0.178 -.090 0.322 Oct-2 O 2 1.0 0.178 -.090 0.644 Oct-2 O 2 1.0 0.191 -.057 0.161 Oct-2 O 2 1.0 0.191 -.057 0.483 Oct-2 O 2 1.0 0.191 -.057 0.805 Oct-2 O 2 1.0 0.198 -.023 0.000 Oct-2 O 2 1.0 0.198 -.023 0.322 Oct-2 O 2 1.0 0.198 -.023 0.644 Oct-2 O 2 1.0 0.199 0.012 0.161 Oct-2 O 2 1.0 0.199 0.012 0.483 Oct-2 O 2 1.0 0.199 0.012 0.805 Oct-2 O 3 1.0 0.142 0.017 0.322 SiOH0 O 3 1.0 0.137 0.041 0.805 SiOH0 O 3 1.0 0.128 0.064 0.322 SiOH0 O 3 1.0 0.115 0.085 0.805 SiOH0 O 3 1.0 0.098 0.104 0.322 SiOH0 O 3 1.0 0.079 0.120 0.805 SiOH0 O 3 1.0 0.057 0.131 0.322 SiOH0 O 3 1.0 0.033 0.139 0.805 SiOH0 O 3 1.0 0.008 0.143 0.322 SiOH0 O 3 1.0 -.017 0.142 0.805 SiOH0 O 3 1.0 -.041 0.137 0.322 SiOH0 O 3 1.0 -.064 0.128 0.805 SiOH0 O 3 1.0 -.085 0.115 0.322 SiOH0 O 3 1.0 -.104 0.098 0.805 SiOH0 O 3 1.0 -.120 0.079 0.322 SiOH0 O 3 1.0 -.131 0.057 0.805 SiOH0 O 3 1.0 -.139 0.033 0.322 SiOH0 O 3 1.0 -.143 0.008 0.805 SiOH0 O 3 1.0 -.142 -.017 0.322 SiOH0 O 3 1.0 -.137 -.041 0.805 SiOH0 O 3 1.0 -.128 -.064 0.322 SiOH0 O 3 1.0 -.115 -.085 0.805 SiOH0 O 3 1.0 -.098 -.104 0.322 SiOH0 O 3 1.0 -.079 -.120 0.805 SiOH0 O 3 1.0 -.057 -.131 0.322 SiOH0 O 3 1.0 -.033 -.139 0.805 SiOH0 O 3 1.0 -.008 -.143 0.322 SiOH0 O 3 1.0 0.017 -.142 0.805 SiOH0 O 3 1.0 0.041 -.137 0.322 SiOH0 O 3 1.0 0.064 -.128 0.805 SiOH0 O 3 1.0 0.085 -.115 0.322 SiOH0 O 3 1.0 0.104 -.098 0.805 SiOH0 O 3 1.0 0.120 -.079 0.322 SiOH0 O 3 1.0 0.131 -.057 0.805 SiOH0 O 3 1.0 0.139 -.033 0.322 SiOH0 O 3 1.0 0.143 -.008 0.805 SiOH0 Si 4 1.0 0.164 0.019 0.322 Si-0 Si 4 1.0 0.159 0.047 0.805 Si-0 Si 4 1.0 0.148 0.074 0.322 Si-0 Si 4 1.0 0.133 0.099 0.805 Si-0 Si 4 1.0 0.114 0.120 0.322 Si-0 Si 4 1.0 0.091 0.138 0.805 Si-0 Si 4 1.0 0.066 0.152 0.322 Si-0 Si 4 1.0 0.038 0.161 0.805 Si-0 Si 4 1.0 0.010 0.165 0.322 Si-0 Si 4 1.0 -.019 0.164 0.805 Si-0 Si 4 1.0 -.047 0.159 0.322 Si-0 Si 4 1.0 -.074 0.148 0.805 Si-0 Si 4 1.0 -.099 0.133 0.322 Si-0 Si 4 1.0 -.120 0.114 0.805 Si-0 Si 4 1.0 -.138 0.091 0.322 Si-0 Si 4 1.0 -.152 0.066 0.805 Si-0 Si 4 1.0 -.161 0.038 0.322 Si-0 Si 4 1.0 -.165 0.010 0.805 Si-0 Si 4 1.0 -.164 -.019 0.322 Si-0 Si 4 1.0 -.159 -.047 0.805 Si-0 Si 4 1.0 -.148 -.074 0.322 Si-0 Si 4 1.0 -.133 -.099 0.805 Si-0 Si 4 1.0 -.114 -.120 0.322 Si-0 Si 4 1.0 -.091 -.138 0.805 Si-0 Si 4 1.0 -.066 -.152 0.322 Si-0 Si 4 1.0 -.038 -.161 0.805 Si-0 Si 4 1.0 -.010 -.165 0.322 Si-0 Si 4 1.0 0.019 -.164 0.805 Si-0 Si 4 1.0 0.047 -.159 0.322 Si-0 Si 4 1.0 0.074 -.148 0.805 Si-0 Si 4 1.0 0.099 -.133 0.322 Si-0 Si 4 1.0 0.120 -.114 0.805 Si-0 Si 4 1.0 0.138 -.091 0.322 Si-0 Si 4 1.0 0.152 -.066 0.805 Si-0 Si 4 1.0 0.161 -.038 0.322 Si-0 Si 4 1.0 0.165 -.010 0.805 Si-0 Al 5 1.0 0.185 0.022 0.000 Al-0 Al 5 1.0 0.185 0.022 0.644 Al-0 Al 5 1.0 0.179 0.053 0.161 Al-0 Al 5 1.0 0.179 0.053 0.483 Al-0 Al 5 1.0 0.167 0.084 0.000 Al-0 Al 5 1.0 0.167 0.084 0.644 Al-0 Al 5 1.0 0.149 0.111 0.161 Al-0 Al 5 1.0 0.149 0.111 0.483 Al-0 Al 5 1.0 0.128 0.136 0.000 Al-0 Al 5 1.0 0.128 0.136 0.644 Al-0 Al 5 1.0 0.102 0.156 0.161 Al-0 Al 5 1.0 0.102 0.156 0.483 Al-0 Al 5 1.0 0.074 0.171 0.000 Al-0 Al 5 1.0 0.074 0.171 0.644 Al-0 Al 5 1.0 0.043 0.181 0.161 Al-0 Al 5 1.0 0.043 0.181 0.483 Al-0 Al 5 1.0 0.011 0.186 0.000 Al-0 Al 5 1.0 0.011 0.186 0.644 Al-0 Al 5 1.0 -.022 0.185 0.161 Al-0 Al 5 1.0 -.022 0.185 0.483 Al-0 Al 5 1.0 -.053 0.179 0.000 Al-0 Al 5 1.0 -.053 0.179 0.644 Al-0 Al 5 1.0 -.084 0.167 0.161 Al-0 Al 5 1.0 -.084 0.167 0.483 Al-0 Al 5 1.0 -.111 0.149 0.000 Al-0 Al 5 1.0 -.111 0.149 0.644 Al-0 Al 5 1.0 -.136 0.128 0.161 Al-0 Al 5 1.0 -.136 0.128 0.483 Al-0 Al 5 1.0 -.156 0.102 0.000 Al-0 Al 5 1.0 -.156 0.102 0.644 Al-0 Al 5 1.0 -.171 0.074 0.161 Al-0 Al 5 1.0 -.171 0.074 0.483 Al-0 Al 5 1.0 -.181 0.043 0.000 Al-0 Al 5 1.0 -.181 0.043 0.644 Al-0 Al 5 1.0 -.186 0.011 0.161 Al-0 Al 5 1.0 -.186 0.011 0.483 Al-0 Al 5 1.0 -.185 -.022 0.000 Al-0 Al 5 1.0 -.185 -.022 0.644 Al-0 Al 5 1.0 -.179 -.053 0.161 Al-0 Al 5 1.0 -.179 -.053 0.483 Al-0 Al 5 1.0 -.167 -.084 0.000 Al-0 Al 5 1.0 -.167 -.084 0.644 Al-0 Al 5 1.0 -.149 -.111 0.161 Al-0 Al 5 1.0 -.149 -.111 0.483 Al-0 Al 5 1.0 -.128 -.136 0.000 Al-0 Al 5 1.0 -.128 -.136 0.644 Al-0 Al 5 1.0 -.102 -.156 0.161 Al-0 Al 5 1.0 -.102 -.156 0.483 Al-0 Al 5 1.0 -.074 -.171 0.000 Al-0 Al 5 1.0 -.074 -.171 0.644 Al-0 Al 5 1.0 -.043 -.181 0.161 Al-0 Al 5 1.0 -.043 -.181 0.483 Al-0 Al 5 1.0 -.011 -.186 0.000 Al-0 Al 5 1.0 -.011 -.186 0.644 Al-0 Al 5 1.0 0.022 -.185 0.161 Al-0 Al 5 1.0 0.022 -.185 0.483 Al-0 Al 5 1.0 0.053 -.179 0.000 Al-0 Al 5 1.0 0.053 -.179 0.644 Al-0 Al 5 1.0 0.084 -.167 0.161 Al-0 Al 5 1.0 0.084 -.167 0.483 Al-0 Al 5 1.0 0.111 -.149 0.000 Al-0 Al 5 1.0 0.111 -.149 0.644 Al-0 Al 5 1.0 0.136 -.128 0.161 Al-0 Al 5 1.0 0.136 -.128 0.483 Al-0 Al 5 1.0 0.156 -.102 0.000 Al-0 Al 5 1.0 0.156 -.102 0.644 Al-0 Al 5 1.0 0.171 -.074 0.161 Al-0 Al 5 1.0 0.171 -.074 0.483 Al-0 Al 5 1.0 0.181 -.043 0.000 Al-0 Al 5 1.0 0.181 -.043 0.644 Al-0 Al 5 1.0 0.186 -.011 0.161 Al-0 Al 5 1.0 0.186 -.011 0.483 Al-0 O F F Si Al ...................I BENZEN I----:----I----:----I----:----I----:----I Benzen C6H6 -135C 7.39 9.42 6.81 90.00 90.00 90.00 Pbca 3 1 3 3 120012-1 0 0 0-1 0 0 0 1 001212-1 0 0 0 1 0 0 0-1 121200 1 0 0 0-1 0 0 0-1 C 1 0.0 -0.0607 0.1393 -0.0069 C 1 0.0 -0.1377 0.0447 0.1260 C 1 0.0 -0.0777 -0.0958 0.1325 H 2 0.0 -0.1046 0.2502 -0.0123 H 2 0.0 -0.2458 0.0781 0.2241 H 2 0.0 -0.1371 -0.1681 0.2360 C H ...................I ANTHRACENE I----:----I----:----I----:----I----:----I Anthracene C14H10 25C 8.5610 6.036 11.163 90.00 124.70 90.00 P21/a 1 1 7 5 121200-1 0 0 0 1 0 0 0-1 C 1 0.0 0.08597 0.02833 0.36405 C 1 0.0 0.11797 0.15557 0.27958 C 1 0.0 0.05922 0.08267 0.13831 C 1 0.0 0.08656 0.20643 0.04748 C 1 0.0 0.03001 0.13104 -0.08970 C 1 0.0 0.05992 0.25613 -0.18203 C 1 0.0 0.00188 0.17677 -0.31622 H 2 0.0 0.12882 0.08672 0.46814 H 2 0.0 0.18730 0.31051 0.31919 H 2 0.0 0.15265 0.36370 0.08332 H 2 0.0 0.12781 0.41257 -0.14706 H 2 0.0 0.02431 0.27320 -0.38451 C H ...................I ANTHRACENE-2 I----:----I----:----I----:----I----:----I Anthracene C14H10 25C 8.5610 6.036 9.4393 90.00 76.48 90.00 P21/a 1 1 7 5 121200-1 0 0 0 1 0 0 0-1 C 1 0.0 -0.278 0.0283 0.364 C 1 0.0 -0.1616 0.1556 0.2796 C 1 0.0 -0.0791 0.0827 0.1383 C 1 0.0 0.0391 0.2064 0.0475 C 1 0.0 0.1197 0.131 -0.0897 C 1 0.0 0.2419 0.2561 -0.182 C 1 0.0 0.3181 0.1768 -0.3162 H 2 0.0 -0.3393 0.0867 0.4681 H 2 0.0 -0.1319 0.3105 0.3192 H 2 0.0 0.0694 0.3637 0.0833 H 2 0.0 0.2749 0.4126 -0.1471 H 2 0.0 0.4088 0.2732 -0.3845 C H ...................I ANTIGOLITE I----:----I----:----I----:----I----:----I Antigolite 43.4804 9.250 7.28217 90.00 88.60 90.00 P1 0 0 147 82 O001 1 2.0 0.000000 0.000000 0.000000 O002 1 2.0 0.028985 0.250000 0.026793 O003 1 2.0 0.057970 0.000000 0.053587 O004 1 2.0 0.087143 0.750000 0.073298 O005 1 2.0 0.116315 0.000000 0.093010 O006 1 2.0 0.145626 0.250000 0.105607 O007 1 2.0 0.174938 0.000000 0.118204 O008 1 2.0 0.204340 0.750000 0.123666 O009 1 2.0 0.233741 0.000000 0.129128 O010 1 2.0 0.263186 0.250000 0.127446 O011 1 2.0 0.292630 0.000000 0.125764 O012 1 2.0 0.322067 0.750000 0.116940 O013 1 2.0 0.351505 0.000000 0.108116 O014 1 2.0 0.380887 0.250000 0.092166 O015 1 2.0 0.410270 0.000000 0.076215 O016 1 2.0 0.439548 0.750000 0.053164 O017 1 2.0 0.468827 0.000000 0.030113 O018 1 2.0 0.497954 0.250000 -0.000000 O019 1 2.0 0.527081 0.000000 0.969887 O020 1 2.0 0.556360 0.250000 0.946836 O021 1 2.0 0.585638 0.000000 0.923785 O022 1 2.0 0.615021 0.750000 0.907834 O023 1 2.0 0.644403 0.000000 0.891884 O024 1 2.0 0.673841 0.250000 0.883060 O025 1 2.0 0.703278 0.000000 0.874236 O026 1 2.0 0.732722 0.750000 0.872554 O027 1 2.0 0.762167 0.000000 0.870872 O028 1 2.0 0.791569 0.250000 0.876334 O029 1 2.0 0.820971 0.000000 0.881796 O030 1 2.0 0.850282 0.750000 0.894393 O031 1 2.0 0.879593 0.000000 0.906990 O032 1 2.0 0.908766 0.250000 0.926702 O033 1 2.0 0.937938 0.000000 0.946413 O034 1 2.0 0.966923 0.750000 0.973207 O035 1 2.0 0.000000 0.500000 0.000000 O036 1 2.0 0.057970 0.500000 0.053587 O037 1 2.0 0.116315 0.500000 0.093010 O038 1 2.0 0.174938 0.500000 0.118204 O039 1 2.0 0.233741 0.500000 0.129128 O040 1 2.0 0.292630 0.500000 0.125764 O041 1 2.0 0.351505 0.500000 0.108116 O042 1 2.0 0.410270 0.500000 0.076215 O043 1 2.0 0.468827 0.500000 0.030113 O044 1 2.0 0.527081 0.500000 0.969887 O045 1 2.0 0.585638 0.500000 0.923785 O046 1 2.0 0.644403 0.500000 0.891884 O047 1 2.0 0.703278 0.500000 0.874236 O048 1 2.0 0.762167 0.500000 0.870872 O049 1 2.0 0.820971 0.500000 0.881796 O050 1 2.0 0.879593 0.500000 0.906990 O051 1 2.0 0.937938 0.500000 0.946413 O052 1 2.0 0.019971 0.083333 0.328177 O053 1 2.0 0.019971 0.416667 0.328177 O054 1 2.0 0.019971 0.750000 0.328177 O055 1 2.0 0.080179 0.916667 0.376321 O056 1 2.0 0.080179 0.583333 0.376321 O057 1 2.0 0.080179 0.250000 0.376321 O058 1 2.0 0.140723 0.083333 0.409768 O059 1 2.0 0.140723 0.416667 0.409768 O060 1 2.0 0.140723 0.750000 0.409768 O061 1 2.0 0.201506 0.916667 0.428464 O062 1 2.0 0.201506 0.583333 0.428464 O063 1 2.0 0.201506 0.250000 0.428464 O064 1 2.0 0.262426 0.083333 0.432377 O065 1 2.0 0.262426 0.416667 0.432377 O066 1 2.0 0.262426 0.750000 0.432377 O067 1 2.0 0.323383 0.916667 0.421501 O068 1 2.0 0.323383 0.583333 0.421501 O069 1 2.0 0.323383 0.250000 0.421501 O070 1 2.0 0.384276 0.083333 0.395853 O071 1 2.0 0.384276 0.416667 0.395853 O072 1 2.0 0.384276 0.750000 0.395853 O073 1 2.0 0.445005 0.916667 0.355477 O074 1 2.0 0.445005 0.583333 0.355477 O075 1 2.0 0.445005 0.250000 0.355477 O076 1 2.0 0.505469 0.083333 0.300439 O077 1 2.0 0.505469 0.416667 0.300439 O078 1 2.0 0.505469 0.750000 0.300439 O079 1 2.0 0.550903 0.083333 0.644523 O080 1 2.0 0.550903 0.416667 0.644523 O081 1 2.0 0.550903 0.750000 0.644523 O082 1 2.0 0.611632 0.916667 0.604147 O083 1 2.0 0.611632 0.583333 0.604147 O084 1 2.0 0.611632 0.250000 0.604147 O085 1 2.0 0.672525 0.083333 0.578499 O086 1 2.0 0.672525 0.416667 0.578499 O087 1 2.0 0.672525 0.750000 0.578499 O088 1 2.0 0.733482 0.916667 0.567623 O089 1 2.0 0.733482 0.583333 0.567623 O090 1 2.0 0.733482 0.250000 0.567623 O091 1 2.0 0.794402 0.083333 0.571536 O092 1 2.0 0.794402 0.416667 0.571536 O093 1 2.0 0.794402 0.750000 0.571536 O094 1 2.0 0.855185 0.916667 0.590232 O095 1 2.0 0.855185 0.583333 0.590232 O096 1 2.0 0.855185 0.250000 0.590232 O097 1 2.0 0.915730 0.083333 0.623679 O098 1 2.0 0.915730 0.416667 0.623679 O099 1 2.0 0.915730 0.750000 0.623679 O100 1 2.0 0.975937 0.916667 0.671823 O101 1 2.0 0.975937 0.583333 0.671823 O102 1 2.0 0.975937 0.250000 0.671823 O103 1 2.0 0.052853 0.083333 0.662175 O104 1 2.0 0.052853 0.416667 0.662175 O105 1 2.0 0.052853 0.750000 0.662175 O106 1 2.0 0.115339 0.916667 0.701733 O107 1 2.0 0.115339 0.583333 0.701733 O108 1 2.0 0.115339 0.250000 0.701733 O109 1 2.0 0.178104 0.083333 0.726057 O110 1 2.0 0.178104 0.416667 0.726057 O111 1 2.0 0.178104 0.750000 0.726057 O112 1 2.0 0.241046 0.916667 0.735107 O113 1 2.0 0.241046 0.583333 0.735107 O114 1 2.0 0.241046 0.250000 0.735107 O115 1 2.0 0.304060 0.083333 0.728868 O116 1 2.0 0.304060 0.416667 0.728868 O117 1 2.0 0.304060 0.750000 0.728868 O118 1 2.0 0.367042 0.916667 0.707351 O119 1 2.0 0.367042 0.583333 0.707351 O120 1 2.0 0.367042 0.250000 0.707351 O121 1 2.0 0.429888 0.083333 0.670590 O122 1 2.0 0.429888 0.416667 0.670590 O123 1 2.0 0.429888 0.750000 0.670590 O124 1 2.0 0.488393 0.916667 0.641813 O125 1 2.0 0.488393 0.583333 0.641813 O126 1 2.0 0.488393 0.250000 0.641813 O127 1 2.0 0.569063 0.916667 0.312807 O128 1 2.0 0.569063 0.583333 0.312807 O129 1 2.0 0.569063 0.250000 0.312807 O130 1 2.0 0.628866 0.083333 0.292649 O131 1 2.0 0.628866 0.416667 0.292649 O132 1 2.0 0.628866 0.750000 0.292649 O133 1 2.0 0.691848 0.916667 0.271132 O134 1 2.0 0.691848 0.583333 0.271132 O135 1 2.0 0.691848 0.250000 0.271132 O136 1 2.0 0.754862 0.083333 0.264893 O137 1 2.0 0.754862 0.416667 0.264893 O138 1 2.0 0.754862 0.750000 0.264893 O139 1 2.0 0.817804 0.916667 0.273943 O140 1 2.0 0.817804 0.583333 0.273943 O141 1 2.0 0.817804 0.250000 0.273943 O142 1 2.0 0.880569 0.083333 0.298267 O143 1 2.0 0.880569 0.416667 0.298267 O144 1 2.0 0.880569 0.750000 0.298267 O145 1 2.0 0.943055 0.916667 0.337825 O146 1 2.0 0.943055 0.583333 0.337825 O147 1 2.0 0.943055 0.250000 0.337825 Si01 2 4.0 0.026387 0.083333 0.113679 Si02 2 4.0 0.026387 0.416667 0.113679 Si03 2 4.0 0.085135 0.916667 0.160656 Si04 2 4.0 0.085135 0.583333 0.160656 Si05 2 4.0 0.144213 0.083333 0.193293 Si06 2 4.0 0.144213 0.416667 0.193293 Si07 2 4.0 0.203523 0.916667 0.211536 Si08 2 4.0 0.203523 0.583333 0.211536 Si09 2 4.0 0.262967 0.083333 0.215354 Si10 2 4.0 0.262967 0.416667 0.215354 Si11 2 4.0 0.322447 0.916667 0.204741 Si12 2 4.0 0.322447 0.583333 0.204741 Si13 2 4.0 0.381864 0.083333 0.179715 Si14 2 4.0 0.381864 0.416667 0.179715 Si15 2 4.0 0.441122 0.916667 0.140318 Si16 2 4.0 0.441122 0.583333 0.140318 Si17 2 4.0 0.500121 0.083333 0.086613 Si18 2 4.0 0.500121 0.416667 0.086613 Si19 2 4.0 0.554787 0.083333 0.859682 Si20 2 4.0 0.554787 0.416667 0.859682 Si21 2 4.0 0.614044 0.916667 0.820285 Si22 2 4.0 0.614044 0.583333 0.820285 Si23 2 4.0 0.673461 0.083333 0.795259 Si24 2 4.0 0.673461 0.416667 0.795259 Si25 2 4.0 0.732941 0.916667 0.784646 Si26 2 4.0 0.732941 0.583333 0.784646 Si27 2 4.0 0.792385 0.083333 0.788464 Si28 2 4.0 0.792385 0.416667 0.788464 Si29 2 4.0 0.851695 0.916667 0.806707 Si30 2 4.0 0.851695 0.583333 0.806707 Si31 2 4.0 0.910773 0.083333 0.839344 Si32 2 4.0 0.910773 0.416667 0.839344 Si33 2 4.0 0.969522 0.916667 0.886321 Si34 2 4.0 0.969522 0.583333 0.886321 Mg01 3 2.0 0.035835 0.250000 0.497254 Mg02 3 2.0 0.035835 0.583333 0.497254 Mg03 3 2.0 0.035835 0.916667 0.497254 Mg04 3 2.0 0.097196 0.750000 0.541241 Mg05 3 2.0 0.097196 0.416667 0.541241 Mg06 3 2.0 0.097196 0.083333 0.541241 Mg07 3 2.0 0.158866 0.250000 0.570260 Mg08 3 2.0 0.158866 0.583333 0.570260 Mg09 3 2.0 0.158866 0.916667 0.570260 Mg10 3 2.0 0.220744 0.750000 0.584261 Mg11 3 2.0 0.220744 0.416667 0.584261 Mg12 3 2.0 0.220744 0.083333 0.584261 Mg13 3 2.0 0.282728 0.250000 0.583223 Mg14 3 2.0 0.282728 0.583333 0.583223 Mg15 3 2.0 0.282728 0.916667 0.583223 Mg16 3 2.0 0.344715 0.750000 0.567146 Mg17 3 2.0 0.344715 0.416667 0.567146 Mg18 3 2.0 0.344715 0.083333 0.567146 Mg19 3 2.0 0.406603 0.250000 0.536058 Mg20 3 2.0 0.406603 0.583333 0.536058 Mg21 3 2.0 0.406603 0.916667 0.536058 Mg22 3 2.0 0.468290 0.750000 0.490009 Mg23 3 2.0 0.468290 0.416667 0.490009 Mg24 3 2.0 0.468290 0.083333 0.490009 Mg25 3 2.0 0.528186 0.250000 0.472481 Mg26 3 2.0 0.528186 0.583333 0.472481 Mg27 3 2.0 0.528186 0.916667 0.472481 Mg28 3 2.0 0.589305 0.083333 0.463942 Mg29 3 2.0 0.589305 0.416667 0.463942 Mg30 3 2.0 0.589305 0.750000 0.463942 Mg31 3 2.0 0.651193 0.916667 0.432854 Mg32 3 2.0 0.651193 0.583333 0.432854 Mg33 3 2.0 0.651193 0.250000 0.432854 Mg34 3 2.0 0.713180 0.083333 0.416777 Mg35 3 2.0 0.713180 0.416667 0.416777 Mg36 3 2.0 0.713180 0.750000 0.416777 Mg37 3 2.0 0.775164 0.916667 0.415739 Mg38 3 2.0 0.775164 0.583333 0.415739 Mg39 3 2.0 0.775164 0.250000 0.415739 Mg40 3 2.0 0.837042 0.083333 0.429740 Mg41 3 2.0 0.837042 0.416667 0.429740 Mg42 3 2.0 0.837042 0.750000 0.429740 Mg43 3 2.0 0.898712 0.916667 0.458759 Mg44 3 2.0 0.898712 0.583333 0.458759 Mg45 3 2.0 0.898712 0.250000 0.458759 Mg46 3 2.0 0.960073 0.083333 0.502746 Mg47 3 2.0 0.960073 0.416667 0.502746 Mg48 3 2.0 0.960073 0.750000 0.502746 O Si Mg ...................I UME-A I----:----I----:----I----:----I----:----I Stishovite with AlH 16.6204 8.3113 5.3593 90.00 90.00 90.00 P1 0 0 64 34 Si 1 4.0 0.128785 0.250292 0.248996 Si 1 4.0 0.249092 0.000161 0.001670 Si 1 4.0 0.375088 0.248847 0.251611 Si 1 4.0 0.501106 0.000238 0.000340 Si 1 4.0 0.625795 0.248737 0.248940 Si 1 4.0 0.749181 -0.000548 -0.000983 Si 1 4.0 0.867739 0.258872 0.249721 Si 1 4.0 -0.000874 0.502075 -0.001064 Si 1 4.0 0.124577 0.750311 0.251605 Si 1 4.0 0.250426 0.502883 0.001936 Si 1 4.0 0.376939 0.747181 0.247872 Si 1 4.0 0.503722 0.493344 0.009246 Si 1 4.0 0.624205 0.750284 0.251099 Si 1 4.0 0.748337 0.501115 -0.002992 Si 1 4.0 0.873578 0.750376 0.248200 Si 1 4.0 0.002872 -0.007228 0.508953 Si 1 4.0 0.125191 0.250938 0.751719 Si 1 4.0 0.249182 -0.000616 0.498332 Si 1 4.0 0.375450 0.241810 0.748868 Si 1 4.0 0.501070 0.000291 0.499070 Si 1 4.0 0.624833 0.250635 0.751332 Si 1 4.0 0.749149 0.000130 0.499352 Si 1 4.0 0.876141 0.247733 0.747541 Si 1 4.0 -0.000881 0.502076 0.501072 Si 1 4.0 0.125686 0.747487 0.749109 Si 1 4.0 0.250532 0.502083 0.498829 Si 1 4.0 0.371871 0.763642 0.750055 Si 1 4.0 0.624551 0.751779 0.748215 Si 1 4.0 0.748253 0.501829 0.501660 Si 1 4.0 0.873714 0.752134 0.751224 Al 2 3.0 0.002033 -0.005949 -0.004562 Al 2 3.0 0.503116 0.495130 0.495696 H 3 1.0 -0.006359 0.210767 0.254728 H 3 1.0 0.394783 0.511888 0.754552 O 4 2.0 0.079509 0.156049 0.002141 O 4 2.0 0.201705 0.097623 0.250419 O 4 2.0 0.175993 0.350915 -0.000661 O 4 2.0 0.046537 0.395900 0.250539 O 4 2.0 0.325244 0.152273 0.000463 O 4 2.0 0.450872 0.095837 0.249861 O 4 2.0 0.424449 0.343136 -0.000205 O 4 2.0 0.299926 0.404687 0.250070 O 4 2.0 0.577465 0.148069 -0.000196 O 4 2.0 0.701297 0.098079 0.249353 O 4 2.0 0.675954 0.344922 -0.000571 O 4 2.0 0.552462 0.396323 0.241190 O 4 2.0 0.826606 0.151686 0.000736 O 4 2.0 0.955282 0.116463 0.258191 O 4 2.0 0.922145 0.349853 0.000732 O 4 2.0 0.796414 0.405867 0.249728 O 4 2.0 0.076919 0.649439 0.001529 O 4 2.0 0.201498 0.598286 0.250599 O 4 2.0 0.174030 0.846919 0.000599 O 4 2.0 0.049919 0.898628 0.261890 O 4 2.0 0.324019 0.658144 -0.001962 O 4 2.0 0.449674 0.596108 0.238990 O 4 2.0 0.424083 0.849057 -0.002542 O 4 2.0 0.299656 0.902799 0.249443 O 4 2.0 0.574176 0.654235 -0.003025 O 4 2.0 0.699522 0.598197 0.249284 O 4 2.0 0.673245 0.847721 -0.000226 O 4 2.0 0.548658 0.902209 0.249563 O 4 2.0 0.824473 0.650689 -0.000654 O 4 2.0 0.951325 0.598915 0.250010 O 4 2.0 0.920552 0.846494 0.001988 O 4 2.0 0.797857 0.902582 0.249373 O 4 2.0 0.078126 0.152087 0.499734 O 4 2.0 0.200956 0.097882 0.750179 O 4 2.0 0.175164 0.348939 0.501293 O 4 2.0 0.047550 0.401522 0.750080 O 4 2.0 0.324366 0.150322 0.499859 O 4 2.0 0.450984 0.094447 0.750019 O 4 2.0 0.422526 0.340315 0.501949 O 4 2.0 0.302680 0.407477 0.750800 O 4 2.0 0.576343 0.151832 0.500365 O 4 2.0 0.701270 0.098126 0.749650 O 4 2.0 0.673882 0.347381 0.500525 O 4 2.0 0.550452 0.399797 0.762017 O 4 2.0 0.825109 0.153301 0.496832 O 4 2.0 0.951624 0.100733 0.738738 O 4 2.0 0.921069 0.353472 0.497850 O 4 2.0 0.798334 0.402454 0.748790 O 4 2.0 0.078017 0.645639 0.499049 O 4 2.0 0.201877 0.597257 0.750057 O 4 2.0 0.176044 0.844614 0.500081 O 4 2.0 0.051588 0.894099 0.741050 O 4 2.0 0.325973 0.655698 0.501151 O 4 2.0 0.441878 0.588868 0.758343 O 4 2.0 0.424825 0.846253 0.500820 O 4 2.0 0.298140 0.906337 0.750118 O 4 2.0 0.576437 0.658168 0.502012 O 4 2.0 0.699998 0.598644 0.749819 O 4 2.0 0.674248 0.849908 0.499330 O 4 2.0 0.548950 0.902983 0.749674 O 4 2.0 0.825435 0.653130 0.499810 O 4 2.0 0.951087 0.600756 0.749726 O 4 2.0 0.922513 0.851054 0.496916 O 4 2.0 0.798251 0.903411 0.749138 Si Al H O ...................I UME-B I----:----I----:----I----:----I----:----I Stishovite with AlH 16.7669 8.2345 5.3572 90.00 90.00 90.00 P1 0 0 64 34 Si 1 4.0 0.129374 0.248697 0.249180 Si 1 4.0 0.249710 -0.002086 0.000134 Si 1 4.0 0.374540 0.249516 0.252039 Si 1 4.0 0.500438 -0.001495 0.001365 Si 1 4.0 0.623247 0.253282 0.247099 Si 1 4.0 0.750700 -0.002340 0.000718 Si 1 4.0 0.868652 0.257822 0.249261 Si 1 4.0 -0.000428 0.501483 -0.001540 Si 1 4.0 0.124674 0.749813 0.251973 Si 1 4.0 0.250230 0.502603 0.002159 Si 1 4.0 0.374171 0.753032 0.249502 Si 1 4.0 0.496556 0.507294 0.008977 Si 1 4.0 0.625115 0.748516 0.250563 Si 1 4.0 0.749502 0.501773 -0.003956 Si 1 4.0 0.875032 0.748783 0.247926 Si 1 4.0 0.003444 -0.007294 0.508977 Si 1 4.0 0.125460 0.250484 0.752039 Si 1 4.0 0.249770 -0.002603 0.502159 Si 1 4.0 0.370626 0.251303 0.749180 Si 1 4.0 0.500428 -0.001483 0.498460 Si 1 4.0 0.631348 0.242178 0.749261 Si 1 4.0 0.750498 -0.001773 0.496045 Si 1 4.0 0.876753 0.246718 0.747099 Si 1 4.0 -0.000438 0.501495 0.501365 Si 1 4.0 0.125829 0.746968 0.749502 Si 1 4.0 0.250290 0.502086 0.500134 Si 1 4.0 0.375326 0.750187 0.751973 Si 1 4.0 0.624968 0.751217 0.747926 Si 1 4.0 0.749300 0.502340 0.500718 Si 1 4.0 0.874885 0.751484 0.750563 Al 2 3.0 0.002509 -0.006078 -0.004068 Al 2 3.0 0.497491 0.506078 0.495932 H 3 1.0 -0.005450 0.216283 0.254793 H 3 1.0 0.505450 0.283717 0.754793 O 4 2.0 0.297142 0.399807 0.250900 O 4 2.0 0.081009 0.152344 0.001958 O 4 2.0 0.203627 0.099304 0.251101 O 4 2.0 0.173493 0.353927 0.000763 O 4 2.0 0.044471 0.391022 0.250640 O 4 2.0 0.327296 0.148390 0.000739 O 4 2.0 0.453975 0.101966 0.250183 O 4 2.0 0.420525 0.351580 0.000432 O 4 2.0 0.580370 0.143943 -0.002032 O 4 2.0 0.703292 0.102118 0.248069 O 4 2.0 0.672985 0.350591 -0.004009 O 4 2.0 0.547041 0.397466 0.238691 O 4 2.0 0.828454 0.147951 0.000427 O 4 2.0 0.956769 0.119119 0.258119 O 4 2.0 0.920801 0.352261 -0.000131 O 4 2.0 0.794889 0.401054 0.248747 O 4 2.0 0.077902 0.646111 0.002187 O 4 2.0 0.202658 0.601113 0.251219 O 4 2.0 0.172379 0.849155 0.001172 O 4 2.0 0.048623 0.895401 0.262195 O 4 2.0 0.325751 0.652878 0.000619 O 4 2.0 0.449830 0.609505 0.241460 O 4 2.0 0.420932 0.857853 -0.001143 O 4 2.0 0.297416 0.899600 0.250686 O 4 2.0 0.578205 0.646876 -0.003726 O 4 2.0 0.702338 0.600817 0.248455 O 4 2.0 0.672363 0.850583 -0.000876 O 4 2.0 0.547454 0.897318 0.249449 O 4 2.0 0.826826 0.646976 -0.001182 O 4 2.0 0.952850 0.600410 0.249713 O 4 2.0 0.919780 0.848830 0.001955 O 4 2.0 0.797202 0.897758 0.248879 O 4 2.0 0.079475 0.148420 0.500432 O 4 2.0 0.202858 0.100193 0.750900 O 4 2.0 0.172704 0.351610 0.500739 O 4 2.0 0.046025 0.398034 0.750183 O 4 2.0 0.326507 0.146073 0.500763 O 4 2.0 0.455529 0.108978 0.750640 O 4 2.0 0.418991 0.347656 0.501958 O 4 2.0 0.296373 0.400696 0.751101 O 4 2.0 0.579199 0.147739 0.499869 O 4 2.0 0.705111 0.098946 0.748747 O 4 2.0 0.671546 0.352049 0.500427 O 4 2.0 0.543231 0.380881 0.758119 O 4 2.0 0.827015 0.149409 0.495991 O 4 2.0 0.952959 0.102534 0.738691 O 4 2.0 0.919630 0.356057 0.497968 O 4 2.0 0.796708 0.397882 0.748069 O 4 2.0 0.079068 0.642147 0.498857 O 4 2.0 0.202584 0.600400 0.750686 O 4 2.0 0.174249 0.847122 0.500619 O 4 2.0 0.050170 0.890495 0.741460 O 4 2.0 0.327621 0.650845 0.501172 O 4 2.0 0.451377 0.604599 0.762195 O 4 2.0 0.422098 0.853889 0.502187 O 4 2.0 0.297342 0.898887 0.751219 O 4 2.0 0.580220 0.651170 0.501955 O 4 2.0 0.702798 0.602242 0.748879 O 4 2.0 0.673174 0.853024 0.498818 O 4 2.0 0.547150 0.899590 0.749713 O 4 2.0 0.827637 0.649417 0.499124 O 4 2.0 0.952546 0.602682 0.749449 O 4 2.0 0.921795 0.853124 0.496274 O 4 2.0 0.797662 0.899183 0.748455 Si Al H O ...................I UME-C I----:----I----:----I----:----I----:----I Stishovite with AlH 16.7490 8.2399 5.3601 90.00 90.00 90.00 P1 0 0 64 34 Si 1 4.0 0.128451 0.245035 0.248463 Si 1 4.0 0.248910 -0.008723 -0.000138 Si 1 4.0 0.372506 0.242159 0.244016 Si 1 4.0 0.500970 0.002625 -0.000025 Si 1 4.0 0.624460 0.252528 0.248298 Si 1 4.0 0.749531 0.002759 -0.000404 Si 1 4.0 0.868221 0.258949 0.249850 Si 1 4.0 -0.001072 0.500888 -0.001130 Si 1 4.0 0.123919 0.748057 0.252146 Si 1 4.0 0.250678 0.499314 0.000686 Si 1 4.0 0.377367 0.747676 0.247385 Si 1 4.0 0.500887 0.499447 -0.000100 Si 1 4.0 0.626086 0.754121 0.249381 Si 1 4.0 0.748521 0.502145 -0.002721 Si 1 4.0 0.873419 0.750730 0.248177 Si 1 4.0 0.002259 -0.008542 0.508637 Si 1 4.0 0.124737 0.247359 0.752471 Si 1 4.0 0.250038 -0.006700 0.501358 Si 1 4.0 0.372458 0.242430 0.756321 Si 1 4.0 0.500869 0.000562 0.499856 Si 1 4.0 0.624659 0.252254 0.751008 Si 1 4.0 0.749300 0.002828 0.499291 Si 1 4.0 0.876078 0.248173 0.747614 Si 1 4.0 -0.001142 0.500600 0.501447 Si 1 4.0 0.124843 0.745293 0.749000 Si 1 4.0 0.246882 0.496843 0.500067 Si 1 4.0 0.377465 0.747441 0.752853 Si 1 4.0 0.625679 0.754648 0.750016 Si 1 4.0 0.748520 0.503028 0.501354 Si 1 4.0 0.873556 0.752581 0.751347 Al 2 3.0 0.001443 -0.007409 -0.004389 Al 2 3.0 0.508276 0.507178 0.499936 H 3 1.0 -0.006113 0.214492 0.255349 H 3 1.0 0.383538 0.464916 0.500019 O 4 2.0 0.080677 0.149717 0.001757 O 4 2.0 0.203571 0.095059 0.251167 O 4 2.0 0.173818 0.350016 0.000433 O 4 2.0 0.044866 0.390215 0.250516 O 4 2.0 0.325752 0.141845 0.000137 O 4 2.0 0.452083 0.103406 0.253365 O 4 2.0 0.419787 0.346087 0.000153 O 4 2.0 0.296396 0.394716 0.250513 O 4 2.0 0.578374 0.147167 -0.000281 O 4 2.0 0.702540 0.103869 0.249188 O 4 2.0 0.674121 0.350260 -0.000485 O 4 2.0 0.548634 0.396250 0.239106 O 4 2.0 0.827928 0.150821 0.001012 O 4 2.0 0.956305 0.117996 0.258294 O 4 2.0 0.921241 0.351684 0.000459 O 4 2.0 0.795611 0.404086 0.249793 O 4 2.0 0.077708 0.644892 0.002045 O 4 2.0 0.202584 0.597827 0.250475 O 4 2.0 0.172408 0.845236 0.000791 O 4 2.0 0.048576 0.894597 0.261908 O 4 2.0 0.326749 0.648613 0.000157 O 4 2.0 0.451876 0.601343 0.241118 O 4 2.0 0.422122 0.855411 0.000002 O 4 2.0 0.297891 0.893807 0.251813 O 4 2.0 0.578191 0.653950 -0.000303 O 4 2.0 0.702277 0.603354 0.249150 O 4 2.0 0.673036 0.854245 -0.000702 O 4 2.0 0.547464 0.902526 0.249470 O 4 2.0 0.825885 0.649029 -0.000805 O 4 2.0 0.952398 0.600102 0.250132 O 4 2.0 0.919593 0.848164 0.002190 O 4 2.0 0.797103 0.902212 0.249456 O 4 2.0 0.079055 0.146405 0.500315 O 4 2.0 0.202801 0.095619 0.750069 O 4 2.0 0.172270 0.347356 0.500460 O 4 2.0 0.046354 0.397237 0.750453 O 4 2.0 0.327140 0.145541 0.500417 O 4 2.0 0.452070 0.103502 0.746674 O 4 2.0 0.415919 0.359393 0.500003 O 4 2.0 0.296430 0.395060 0.750051 O 4 2.0 0.577374 0.150965 0.499788 O 4 2.0 0.702756 0.103815 0.749797 O 4 2.0 0.672011 0.352922 0.499630 O 4 2.0 0.548681 0.396169 0.760543 O 4 2.0 0.826462 0.152197 0.496756 O 4 2.0 0.952459 0.102126 0.738815 O 4 2.0 0.920148 0.355341 0.498259 O 4 2.0 0.797313 0.400725 0.748721 O 4 2.0 0.078941 0.640523 0.498871 O 4 2.0 0.202550 0.597361 0.750424 O 4 2.0 0.174369 0.843511 0.500390 O 4 2.0 0.050077 0.889938 0.741133 O 4 2.0 0.330355 0.638271 0.500257 O 4 2.0 0.451891 0.601215 0.758897 O 4 2.0 0.422787 0.849259 0.500131 O 4 2.0 0.297809 0.893534 0.749033 O 4 2.0 0.581627 0.660610 0.499833 O 4 2.0 0.702199 0.603329 0.749895 O 4 2.0 0.673913 0.856557 0.499961 O 4 2.0 0.547364 0.902664 0.750190 O 4 2.0 0.826800 0.651828 0.500039 O 4 2.0 0.952159 0.602267 0.749719 O 4 2.0 0.921646 0.852794 0.496678 O 4 2.0 0.797651 0.903462 0.749438 Si Al H O ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::