:"""""""""""""""""""""""""""""""""""""""""""""""""""""""""": : 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 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 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 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 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 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 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 0 0 2 2 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 Na2CO3 Acta Cryst.(1969).B25,2665 by DUBBELDAM & WOLFF 8.900 5.240 6.040 90.0 101.20 90.0 C2/M 0 0 4 3 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,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 0 1 1 1 ZN 1 2.0 0.0 0.0 0.0 S 2 2.0 0.25 0.25 0.25 ZN S ...................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 SI3N4 I----:----I----:----I----:----I----:----I SILICON NITRIDE 7.753 7.753 5.618 90.00 90.00 120.00 P31C 6 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 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 0 0 3 3 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.MINE., 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 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 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 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 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 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 B-MG2SIO4 :----I----:----I----:----I----:----I----:----I B-MG2SIO4 (MODIFIED SPINEL) HORIUCH 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 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 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, WYCOFF, 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, WYCOFF, 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,PANT&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 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 HP-QUARTZ :----I----:----I----:----I----:----I----:----I 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 I-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 (SIO2,28C) 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 STR.) 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 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 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 RUTIL I----:----I----:----I----:----I----:----I TIO2 RUTIL, UTILE-TYPE SIO2) 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 CORUNDUM :----I----:----I----:----I----:----I----:----I CORUNDUM (ALPHA-AL2O3) ASTM 10-173 AND WYCOFF 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 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-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 FLUORITE :----I----:----I----:----I----:----I----:----I FLUORITE(CAF2,28C)CRYSTAL STRUCURES,VOL.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 MG O ...................I PERICLASE I----:----I----:----I----:----I----:----I PERICLASE(MGO,21C)CRYSTAL STRUCURES,VOL.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 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 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 KYANITE (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 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 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 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)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 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 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 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), WYCOFF 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 (NaAlSi2O6¥H2O) 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 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 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 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 R32 5 0 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 0 0-1 1 0 0 0-1 000000 1-1 0 0-1 0 0 0-1 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 0.035 0.035 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 ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::