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Scawtite |
 |
Pluth J J, Smith J V |
| |
American Mineralogist 58 (1973) 1097-1097 |
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The crystal structure of scawtite |
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Note sample is from Crestmore, California, USA |
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_database_code_amcsd 0000391 |
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10.118 15.187 6.626 90 100.67 90 I2/m |
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atom x y z occ Biso |
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Ca1 .2121 .1402 .1997 1.00 |
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Ca2 .5 .2495 0 .66 |
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Ca3 .5 .5 0 1.39 |
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Si1 .7729 .3959 .2057 .45 |
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Si2 0 .3232 0 .46 |
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C 0 0 0 1.46 |
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O1 .9025 .3932 .0893 1.13 |
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O2 .0880 .2686 .1838 .89 |
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O3 .6444 .3756 .0322 .84 |
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O4 .6975 .1620 .0911 .74 |
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O5 .7413 0 .2277 .83 |
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Wat6 .3440 0 .2015 1.66 |
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O7 .0114 .0736 .0961 .5 4.04 |
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O8 .0648 0 .1783 .5 1.47 |
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Boggsite |
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Pluth J J, Smith J V |
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American Mineralogist 75 (1990) 501-507 |
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Crystal structure of boggsite, a new high-silica zeolite with the first |
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three-dimensional channel system bounded by both 12- and 10-rings |
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_database_code_amcsd 0001303 |
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20.236 23.798 12.798 90 90 90 Imma |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .18881 .18550 .6719 .81 .0189 .0140 .0196 -.0007 .0007 -.0024 |
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Al1 .18881 .18550 .6719 .19 .0189 .0140 .0196 -.0007 .0007 -.0024 |
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Si2 .19006 .02407 .3297 .81 .0214 .0226 .0145 .0001 -.0028 -.0002 |
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Al2 .19006 .02407 .3297 .19 .0214 .0226 .0145 .0001 -.0028 -.0002 |
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Si3 .07689 .18517 .8357 .81 .0164 .0123 .0204 .0003 .0006 .0021 |
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Al3 .07689 .18517 .8357 .19 .0164 .0123 .0204 .0003 .0006 .0021 |
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Si4 .07768 .02210 .1643 .81 .0154 .0226 .0155 .0001 .0007 .0012 |
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Al4 .07768 .02210 .1643 .19 .0154 .0226 .0155 .0001 .0007 .0012 |
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Si5 .22108 .08300 .5378 .81 .0169 .0171 .0176 -.0012 .0007 -.0060 |
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Al5 .22108 .08300 .5378 .19 .0169 .0171 .0176 -.0012 .0007 -.0060 |
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Si6 .12270 .08371 .9656 .81 .0175 .0166 .0176 -.0017 -.0002 .0037 |
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Al6 .12270 .08371 .9656 .19 .0175 .0166 .0176 -.0017 -.0002 .0037 |
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O1 .1882 .25 .6291 .046 .013 .032 0 .002 0 |
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O2 .1194 .1707 .7322 .028 .034 .041 -.004 .009 -.009 |
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O3 .1950 .1456 .5679 .053 .025 .026 .006 0 -.008 |
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O4 .1900 .0702 .4236 .051 .037 .020 .007 -.008 -.011 |
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O5 .1194 .0319 .2722 .024 .059 .026 -.001 -.008 -.004 |
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O6 .0893 .25 .8731 .037 .017 .031 0 -.014 0 |
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O7 0 .1738 .8043 .012 .033 .049 0 0 -.013 |
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O8 0 .0263 .1968 .018 .070 .033 0 0 -.004 |
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O9 .1944 .0379 .6204 .104 .028 .030 -.013 .016 .008 |
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O10 .0978 .1464 .9327 .069 .015 .034 .006 -.006 .008 |
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O11 .0959 .0725 .0813 .067 .037 .027 -.007 .016 .008 |
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O12 .2007 .0800 .9682 .014 .103 .096 -.002 .004 .044 |
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O13 .0949 .0395 .8847 .079 .025 .035 -.011 -.014 -.004 |
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O14 .25 .1755 .75 .039 .033 .050 0 -.022 0 |
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O15 .25 -.0375 .75 .027 .069 .031 0 -.010 0 |
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Wat1 0 .1735 .136 1.85 |
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Wat2 .1936 .1701 .203 1.35 |
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Wat3 .1930 .25 .057 .920 |
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Wat4 .1074 .1754 .372 1.16 |
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Wat5 0 .1750 .570 3.20 |
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Wat6 0 .0284 .429 .910 |
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Wat7 .0562 .1147 .410 .630 |
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Wat8 .0431 .0812 .626 .770 |
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Wat9 .1490 .25 .237 .500 |
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Wat10 .1060 .25 .086 .610 |
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Wat11 .2060 .25 .401 1.32 |
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Yoshiokaite |
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Steele I M, Pluth J J |
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American Mineralogist 75 (1990) 1186-1191 |
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Crystal structure of synthetic yoshiokaite, a stuffed derivative of the |
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tridymite structure |
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_database_code_amcsd 0001330 |
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9.927 9.927 8.220 90 90 120 P-3 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .67620 .75715 -.06751 .331 0.0079 0.0087 0.0108 0.0048 0.0002 -.0009 |
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Al1 .67620 .75715 -.06751 .669 0.0079 0.0087 0.0108 0.0048 0.0002 -.0009 |
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Si2 .75703 .67636 .56732 .331 0.0086 0.0079 0.0111 0.0046 0.0010 -.0002 |
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Al2 .75703 .67636 .56732 .669 0.0086 0.0079 0.0111 0.0046 0.0010 -.0002 |
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Si3 1/3 2/3 .9618 .166 0.0072 0.0072 0.027 0.0036 0 0 |
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Al3 1/3 2/3 .9618 .334 0.0072 0.0072 0.027 0.0036 0 0 |
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Si3' 1/3 2/3 .0421 .166 0.0054 0.0054 0.0070 0.0027 0 0 |
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Al3' 1/3 2/3 .0421 .334 0.0054 0.0054 0.0070 0.0027 0 0 |
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Si4 1/3 2/3 .5407 .166 0.0046 0.0046 0.0083 0.0023 0 0 |
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Al4 1/3 2/3 .5407 .334 0.0046 0.0046 0.0083 0.0023 0 0 |
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Si4' 1/3 2/3 .4606 .166 0.0085 0.0085 0.025 .00425 0 0 |
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Al4' 1/3 2/3 .4606 .334 0.0085 0.0085 0.025 .00425 0 0 |
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O1 .2816 .0567 .0762 0.0189 0.0161 0.0147 0.0092 0.0014 -.0002 |
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O2 .0556 .2814 .4241 0.0164 0.0181 0.0150 0.0090 -.0015 -.0019 |
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O3 .5134 .3560 .0028 0.0129 0.0153 0.060 0.0075 0.0088 0.0099 |
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O4 .3556 .5132 .4957 0.0160 0.0129 0.062 0.0074 -.0111 -.0116 |
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O5 .6827 .0004 .2508 0.0193 0.0200 0.0174 0.0104 -.0003 0.0013 |
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O6 1/3 2/3 .2501 .5 0.042 0.042 0.020 0.021 0 0 |
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O6' 2/3 1/3 .2573 .5 0.047 0.047 0.021 0.0235 0 0 |
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Ca .44328 .00004 .25008 .892 0.0192 0.0425 0.0151 0.0214 -.0023 -.0043 |
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Beusite |
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Steele I M, Olsen E, Pluth J J, Davis A M |
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American Mineralogist 76 (1991) 1985-1989 |
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Occurrence and crystal structure of Ca-free beusite in the El Sampal IIIA iron |
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meteorite |
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_database_code_amcsd 0001437 |
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8.757 11.381 6.136 90 99.09 90 P2_1/c |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P1 .0911 .1372 .3932 0.0127 0.0113 0.0085 -.0006 0.0012 0.0003 |
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P2 .6065 .0878 .8070 0.0134 0.0134 0.0074 0.0001 0.0021 0.0002 |
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Mn1 .9457 .1165 .8441 .5 0.0215 0.0141 0.0208 0.0000 -.0019 -.0019 |
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Fe1 .9457 .1165 .8441 .5 0.0215 0.0141 0.0208 0.0000 -.0019 -.0019 |
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Mn2 .7218 .0799 .3297 .5 0.0206 0.0259 0.0057 0.0069 0.0018 0.0001 |
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Fe2 .7218 .0799 .3297 .5 0.0206 0.0259 0.0057 0.0069 0.0018 0.0001 |
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Mn3 .3639 .1918 .1260 .5 0.0173 0.0143 0.0100 0.0021 0.0009 0.0003 |
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Fe3 .3639 .1918 .1260 .5 0.0173 0.0143 0.0100 0.0021 0.0009 0.0003 |
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O1 .0760 .0675 .1766 0.018 0.015 0.010 0.003 0.001 -.002 |
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O2 .4818 .1783 .8303 0.018 0.018 0.013 0.006 0.002 0.002 |
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O3 .9402 .2031 .4067 0.017 0.015 0.018 0.003 0.004 -0.001 |
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O4 .7001 .1250 .6281 0.015 0.019 0.011 -0.003 0.004 0.002 |
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O5 .2204 .2268 .3791 0.018 0.025 0.014 -0.009 0.003 -0.002 |
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O6 .7276 .0844 .0159 0.007 0.021 0.012 0.001 0.001 0.000 |
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O7 .1299 .0627 .6004 0.021 0.016 0.011 -0.002 -0.002 0.004 |
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O8 .5335 -.0343 .7588 0.018 0.012 0.015 -0.003 0.002 -0.001 |
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Quetzalcoatlite |
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Burns P C, Pluth J J, Smith J V, Eng P, Steele I M, Housley R M |
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American Mineralogist 85 (2000) 604-607 |
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Quetzalcoatlite: New octahedral-tetrahedral structure from 2x2x40 micron |
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crystal at the Advanced Photon Source-GSE-CARS Facility |
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_database_code_amcsd 0002428 |
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10.145 10.145 4.9925 90 90 120 P-31m |
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atom x y z occ Uiso |
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Te 1/3 2/3 1/2 .0095 |
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Zn .20371 .4074 0 .0140 |
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Cu 1/2 0 1/2 .0180 |
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O .3508 .5190 .2850 .0143 |
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OH 0 .2772 .158 .0290 |
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Ag 0 0 0 .24 .0594 |
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Pb 0 0 0 .30 .0594 |
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Cl 0 0 1/2 .84 .0211 |
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View JMOL 3-D Structure
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Meurigite-K |
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Kampf A R, Pluth J J, Chen Y S |
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American Mineralogist 92 (2007) 1518-1524 |
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The crystal structure of meurigite |
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Locality: Santa Rita mine, Grant County, New Mexico |
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_database_code_amcsd 0004452 |
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29.018 5.1892 19.695 90 106.987 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K1 .4309 .548 .4743 .264 .096 .087 .150 .041 .052 .001 .009 |
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K2 .4150 .308 .4687 .198 .061 .076 .069 .031 -.032 .005 .011 |
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Fe1 .3257 .4157 .6374 .937 .0063 .0070 .0040 .0077 .0006 .0019 -.0001 |
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Fe2 .3785 .3837 .7894 .938 .0065 .0070 .0043 .0082 -.0003 .0022 .0003 |
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Fe3 .4504 .1396 .6688 .922 .0058 .0055 .0044 .0071 .0001 .0014 .0000 |
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Fe4 .2952 .1875 .8794 .929 .0070 .0068 .0055 .0088 -.0008 .0024 .0005 |
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P1 .3514 .9314 .5494 .927 .0051 .0051 .0037 .0064 -.0004 .0015 -.0011 |
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P2 .3053 .9043 .7390 .866 .0040 .0045 .0009 .0069 -.0001 .0024 -.0006 |
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P3 .4459 .8815 .8119 .934 .0058 .0059 .0038 .0076 -.0008 .0019 .0009 |
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O1 .4041 .9978 .5846 .0141 .008 .017 .016 -.002 .001 -.003 |
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O2 .3418 .9391 .4688 .0127 .013 .014 .011 -.002 .003 -.001 |
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O3 .3182 .1243 .5720 .0152 .016 .013 .017 .001 .005 -.006 |
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O4 .3398 .6584 .5710 .0156 .021 .009 .017 -.002 .006 .004 |
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O5 .2529 .8770 .6957 .0154 .009 .014 .019 .001 -.001 -.007 |
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O6 .3117 .9129 .8204 .0146 .021 .007 .018 -.001 .009 .000 |
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O7 .3269 .1619 .7199 .0118 .015 .008 .012 -.001 .004 .001 |
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O8 .3347 .6691 .7237 .0105 .012 .009 .011 .001 .004 .001 |
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O9 .4167 .0966 .8328 .0161 .021 .011 .017 .008 .007 .004 |
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O10 .4299 .6221 .8344 .0139 .018 .008 .015 -.005 .004 .003 |
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O11 .4379 .8738 .7312 .0134 .017 .012 .012 -.003 .004 .001 |
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O12 .5004 .9152 .6473 .0154 .009 .019 .017 .001 .002 -.004 |
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OH1 .2564 .4681 .6052 .0146 .009 .012 .023 .001 .004 -.005 |
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OH2 .3991 .3834 .6920 .0110 .011 .008 .013 .001 .002 .001 |
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OH3 .3444 .4240 .8609 .0110 .013 .007 .014 -.002 .007 .000 |
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OH4 .5 .3041 .75 .0127 .012 .012 .012 0 .000 0 |
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Wat1 .2770 .4744 .9450 .0155 .015 .016 .016 .005 .004 -.001 |
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Wat2 .4636 .4287 .6062 .0251 .037 .016 .019 -.013 .004 .003 |
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Wat3 .4515 .9870 .4807 .903 .167 .061 .432 .014 -.092 .021 -.030 |
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Wat4 .5 0 .5 .629 .106 .183 .120 .025 .000 .045 .020 |
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Devitoite |
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Kampf A R, Rossman G R, Steele I M, Pluth J J, Dunning G E, Walstrom R E |
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The Canadian Mineralogist 48 (2010) 29-40 |
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Devitoite, a new heterophyllosilicate mineral with |
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astrophyllite-like layers from eastern Fresno County, California |
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Locality: Big Creek, eastern Fresno County, California |
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_database_code_amcsd 0006313 |
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5.3437 11.6726 14.680 91.337 96.757 103.233 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba1 .5189 .9434 .6446 .044 .054 .033 .042 .006 .005 .003 |
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Ba2 .1665 .2687 .5972 .035 .027 .040 .040 .008 .005 .003 |
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Ba3 .8216 .5529 .6413 .046 .055 .025 .057 .003 .007 .009 |
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P .342 .661 .532 .029 .04 .01 .04 -.00 .01 -.00 |
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O16 .171 .732 .569 .044 .04 .05 .05 .01 .01 .01 |
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O17 .680 .331 .572 .058 .06 .07 .04 .02 .00 .02 |
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O18 .606 .733 .569 .041 .02 .06 .04 -.01 .00 .00 |
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O19 .286 .534 .558 .072 .02 .10 .10 .02 .01 -.04 |
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C 0 0 .5 .06 .03 .09 .05 .02 -.01 .04 |
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O20 .232 .043 .541 .5 .034 .03 .03 .04 .04 -.05 -.05 |
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O21 .040 .034 .586 .5 .005 .00 .02 .00 .03 -.01 -.02 |
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O22 .829 .037 .535 .5 .07 .05 .11 .09 .09 .05 .02 |
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Fe1 .1312 .2840 .9829 .029 .025 .021 .040 .005 .006 .007 |
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Fe2 .7104 .4271 .9921 .029 .019 .025 .045 .007 .010 .006 |
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Fe3 .5655 .1425 .9868 .031 .025 .027 .039 .003 .006 .003 |
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Fe4 0 0 0 .033 .031 .025 .043 .008 .003 .002 |
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Fe5 .7271 .2704 .7875 .030 .026 .021 .040 .000 .005 -.003 |
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Si1 .148 .1049 .7981 .022 .027 .005 .033 .003 .001 .005 |
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Si2 .031 .8378 .8225 .028 .023 .013 .046 .000 .007 -.004 |
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Si3 .469 .7085 .8264 .022 .019 .013 .033 .001 .006 .004 |
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Si4 .319 .4395 .8060 .024 .015 .023 .034 .002 .008 .009 |
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O1 .200 .132 .910 .034 .04 .01 .06 .01 .00 .02 |
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O2 .775 .278 .913 .027 .00 .01 .06 -.01 .00 .00 |
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O3 .068 .850 .932 .016 .01 .01 .02 -.01 .00 -.01 |
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OH4 .363 .015 .072 .040 .02 .04 .06 .01 .01 -.00 |
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OH5 .074 .426 .070 .030 .03 .02 .04 -.01 .02 -.01 |
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O6 .492 .288 .062 .026 .02 .01 .05 -.00 .01 .01 |
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O7 .349 .432 .917 .036 .00 .06 .05 .00 .01 -.01 |
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O8 .738 .766 .785 .061 .02 .11 .03 -.03 .01 -.02 |
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O9 .025 .387 .755 .057 .00 .12 .03 -.01 -.00 .02 |
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O10 .238 .774 .786 .058 .08 .10 .02 .08 .01 .01 |
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O11 .911 .148 .751 .070 .05 .14 .03 .06 -.01 -.01 |
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O12 .515 .385 .760 .047 .05 .06 .05 .05 .02 -.01 |
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O13 .067 .959 .775 .061 .10 .00 .08 .00 .02 .00 |
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O14 .381 .576 .783 .084 .08 .12 .04 -.01 .01 -.02 |
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O15 .401 .148 .753 .057 .05 .06 .05 -.03 .03 -.04 |
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|
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Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
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Crystal structure of MAPO-20 sodalite: theoretical analysis |
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of three-color ordering of Mg, Al and P in a sodalite unit |
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Sample: X-ray refinement Pm3n |
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_database_code_amcsd 0006394 |
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9.0437 9.0437 9.0437 90 90 90 Pm3n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .25 .5 0 .0310 .0126 .0402 .0402 0 0 0 |
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Al .25 0 .5 .0252 .0193 .0282 .0282 0 0 0 |
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O 0 .6562 .6353 .0904 .1650 .0516 .0550 0 0 .0152 |
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N 0 0 0 .032 |
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C1 .03876 .11358 .11127 .038 |
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H1 -.04132 .18970 .11568 .038 |
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H2 .13407 .16194 .08290 .038 |
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H3 .04973 .06583 .21039 .038 |
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C2 -.14105 -.07158 .04198 .038 |
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H4 -.22113 .00454 .04639 .038 |
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H5 -.13008 -.11933 .14110 .038 |
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H6 -.16724 -.14832 -.03323 .038 |
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C3 .11851 -.11265 -.00652 .038 |
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H7 .12948 -.16040 .09260 .038 |
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H8 .21382 -.06428 -.03489 .038 |
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H9 .09232 -.18939 -.08170 .038 |
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C4 -.01623 .07066 -.14671 .038 |
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H10 -.09631 .14678 -.14230 .038 |
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H11 -.04242 -.00608 -.22188 .038 |
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H12 .07907 .11902 -.17507 .038 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
|
Sample: X-ray refinement |
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_database_code_amcsd 0006395 |
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9.0437 9.0437 9.0437 90 90 90 P-43n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .25 .5 0 .0309 .0125 .0402 .0402 0 0 0 |
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Al .25 0 .5 .0251 .0190 .0282 .0282 0 0 0 |
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O -.0033 .6562 .6354 .0905 .1660 .0530 .0550 .0240 .0110 .0160 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
|
Sample: Neutron refinement at T = 295 K |
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_database_code_amcsd 0006396 |
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9.0551 9.0551 9.0551 90 90 90 P-43n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .25 .5 0 .037 .0020 .0540 .0540 0 0 0 |
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Al .25 0 .5 .026 .0170 .0310 .0310 0 0 0 |
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O .0068 .6578 .6384 .088 .1670 .0470 .0500 -.0210 .0200 .0110 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
|
Sample: Neutron refinement at T = 200 K |
|
_database_code_amcsd 0006397 |
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9.0374 9.0374 9.0374 90 90 90 P-43n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P 1/4 1/2 0 .035 .003 .050 .050 0 0 0 |
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Al 1/4 0 1/2 .034 .007 .048 .048 0 0 0 |
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O -.0011 .6574 .6360 .106 .223 .037 .058 0.00 0.01 0.01 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
|
Sample: Neutron refinement at T = 20 K |
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_database_code_amcsd 0006398 |
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8.9942 8.9942 8.9942 90 90 90 P-43n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
P 1/4 1/2 0 .033 .015 .042 .042 0 0 0 |
|
Al 1/4 0 1/2 .039 .046 .036 .036 0 0 0 |
|
O .0349 .6615 .6402 .108 .233 .059 .032 .033 -.002 -.009 |
|
|
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|
| |
|
Susannite |
|
Steele I M, Pluth J J, Livingstone A |
| |
European Journal of Mineralogy 11 (1999) 493-499 |
|
Crystal structure of susannite, Pb4SO4(CO3)2(OH)2: |
|
a trimorph with macphersonite and leadhillite |
|
Locality: Leadhills, Scotland |
|
_database_code_amcsd 0006779 |
|
9.0718 9.0718 11.570 90 90 120 P3 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .6677 -.0113 .0178 .0164 .0178 .0156 .0164 .0088 -.0002 -.0012 |
|
Pb2 .3465 .0123 .8136 .0163 .0164 .0164 .0141 .0067 .0002 .0000 |
|
Pb3 .6713 .9454 .5892 .0499 .093 .0496 .0274 .0507 .0020 .0135 |
|
Pb4 .6612 .6117 .2382 .0583 .137 .0433 .0205 .064 -.0013 -.0000 |
|
S1 2/3 1/3 .430 .034 .047 .047 .007 .024 0 0 |
|
S2 1/3 2/3 .412 .030 .036 .036 .019 .018 0 0 |
|
S3 0 0 .411 .032 .037 .037 .021 .018 0 0 |
|
OH1 .665 .052 .205 .024 |
|
OH2 .309 -.018 .619 .047 |
|
O3 .857 -.142 .060 .013 |
|
O4 .478 -.328 .060 .017 |
|
O5 .664 .474 .043 .011 |
|
O6 .477 -.192 .773 .023 |
|
O7 -.002 -.144 .775 .024 |
|
O8 .525 .336 .756 .031 |
|
O9 2/3 1/3 .304 .04 |
|
O10 .835 .382 .467 .13 |
|
O11 1/3 2/3 .535 .09 |
|
O12 .505 .767 .371 .14 |
|
O13 0 0 .533 .06 |
|
O14 .169 .11 .369 .21 |
|
C1 0 0 .073 .013 |
|
C2 1/3 -1/3 .070 .017 |
|
C3 2/3 1/3 .047 .011 |
|
C4 1/3 -1/3 .777 .023 |
|
C5 0 0 .781 .024 |
|
C6 2/3 1/3 .760 .031 |
|
|
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|
| |
|
Afmite |
| |
Kampf A R, Mills S J, Rossman G R, Steele I M, Pluth J J, Favreau G |
| |
European Journal of Mineralogy 23 (2011) 269-277 |
|
Afmite, Al3(OH)4(H2O)3(PO4)(PO3OH)*H2O,a new mineral from Fumade, Tarn, France: |
|
description and crystal structure |
|
Locality: Fumade, Tarn, France |
|
T = 298 K |
|
_database_code_amcsd 0018452 |
|
7.386 7.716 11.345 99.773 91.141 115.58 P-1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al1 .1864 .8305 .7126 .026 .031 .008 .035 .004 .004 .011 |
|
Al2 .2134 .4544 .6879 .024 .019 .031 .022 .011 .001 .007 |
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Al3 .3042 .8575 .2972 .018 .012 .017 .022 .003 .004 .005 |
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P1 .3282 .1414 .5440 .018 .017 .014 .022 .007 .001 .001 |
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P2 .0633 .1507 .8565 .027 .022 .027 .029 .008 .006 .005 |
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O1 .1858 .9718 .5971 .024 .014 .051 .018 .020 .010 .021 |
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O2 .3240 .0802 .4091 .030 .010 .040 .031 .002 .011 .009 |
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O3 .5444 .2156 .6007 .031 .048 .017 .034 .019 -.002 .003 |
|
O4 .2677 .3112 .5576 .022 .022 .032 .021 .019 -.011 .013 |
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O5 .2163 .3095 .8013 .020 .029 .000 .031 .005 .005 .004 |
|
O6 .1041 .9730 .8389 .024 .030 .026 .032 .024 .011 .015 |
|
O7 .8437 .0943 .8169 .016 .010 .017 .032 .009 .016 .020 |
|
OH8 .1061 .2342 .9962 .021 .020 .015 .026 .005 -.001 .005 |
|
OH9 .2352 .6431 .6019 .027 .038 .032 .031 .032 .014 .006 |
|
OH10 .9288 .3042 .6407 .027 .021 .025 .027 .002 .010 .008 |
|
OH11 .1502 .6327 .8078 .022 .015 .013 .035 -.001 .002 .015 |
|
OH12 .4622 .9848 .7763 .034 .013 .030 .037 -.006 .014 -.003 |
|
Wat13 .5098 .6040 .7443 .027 .022 .035 .020 .012 -.003 .001 |
|
Wat14 .8918 .6597 .6523 .026 .018 .005 .038 -.011 .008 .004 |
|
Wat15 .2589 .6128 .1767 .029 .031 .026 .050 .027 .018 .022 |
|
Wat16 .4778 .7673 .9921 .052 .043 .048 .043 .001 .005 .005 |
|
|
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|
| |
|
Phillipsite-Ca |
| |
Rinaldi R, Pluth J J, Smith J V |
 |
Acta Crystallographica B30 (1974) 2426-2433 |
|
Zeolites of the phillipsite family. Refinement of the crystal structure of |
|
phillipsite and harmotome |
|
_database_code_amcsd 0009518 |
|
9.865 14.300 8.668 90 124.20 90 P2_1/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K .8480 .25 .2076 2.4 .016524 .002323 .031131 0 .013933 0 |
|
Ca .6080 .6262 .4401 .41 2.14 .006009 .004279 .009728 .000921 .001923 -.001609 |
|
Al1 .7362 .0248 .2805 .334 1.08 |
|
Si1 .7362 .0248 .2805 .666 1.08 |
|
Al2 .4206 .1409 .0019 .334 1.06 |
|
Si2 .4206 .1409 .0019 .666 1.06 |
|
Al3 .0604 .0078 .2844 .334 1.11 |
|
Si3 .0604 .0078 .2844 .666 1.11 |
|
Al4 .1204 .1396 .0421 .334 1.14 |
|
Si4 .1204 .1396 .0421 .666 1.14 |
|
O1 .1335 .0976 .2289 2.04 |
|
O2 .6445 .5766 .1878 1.94 |
|
O3 .6100 .1130 .1728 1.89 |
|
O4 .0254 .9154 .1494 1.85 |
|
O5 .8957 .0440 .2713 2.06 |
|
O6 .3022 .3738 .0783 2.32 |
|
O7 .7872 .4795 .4982 1.9 |
|
O8 .5814 .75 .0616 1.94 |
|
O9 .0665 .25 .0196 2.12 |
|
Wat1 .7551 .75 .4733 7.8 .031545 .011125 .013620 0 .012394 0 |
|
Wat2 .1552 .75 .4382 7.3 .036802 .005379 .019457 0 .005129 0 |
|
Wat3 .3208 .8525 .174 8.8 .019903 .017727 .030158 -.001714 .014104 -.002682 |
|
Wat4 .5085 .25 .4384 18.7 .016148 .069686 .013620 0 .009403 0 |
|
Wat5 .5 .5 .5 16.6 .018026 .029830 .085609 .006857 .034619 .026581 |
|
|
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|
| |
|
Harmotome |
|
Rinaldi R, Pluth J J, Smith J V |
|
Acta Crystallographica B30 (1974) 2426-2433 |
|
Zeolites of the phillipsite family. Refinement of the crystal structure of |
|
phillipsite and harmotome |
|
_database_code_amcsd 0009519 |
|
9.879 14.139 8.693 90 124.81 90 P2_1/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba .86290 .25 .19441 5.5 .009783 .001515 .009986 0 .006095 0 |
|
Ca .5869 .6286 .4799 .15 .029292 .014182 .045237 -.001714 -.001710 .002682 |
|
Al1 .7367 .0248 .2840 .31 .82 |
|
Si1 .7367 .0248 .2840 .69 .82 |
|
Al2 .4214 .1410 .0136 .31 .77 |
|
Si2 .4214 .1410 .0136 .69 .77 |
|
Al3 .0577 .0075 .2898 .31 .78 |
|
Si3 .0577 .0075 .2898 .69 .78 |
|
Al4 .1216 .1390 .0375 .31 .85 |
|
Si4 .1216 .1390 .0375 .69 .85 |
|
O1 .1042 .0896 .1958 2.45 |
|
O2 .6470 .5726 .1679 1.8 |
|
O3 .6163 .1186 .1792 1.58 |
|
O4 .0050 .9083 .1711 2.05 |
|
O5 .9057 .0515 .2955 1.47 |
|
O6 .3137 .3709 .1017 1.84 |
|
O7 .7808 .4856 .4976 1.68 |
|
O8 .5885 .75 .0573 1.76 |
|
O9 .0661 .25 .0256 1.99 |
|
Wat1 .8004 .75 .4889 5.5 .020279 .007947 .012647 0 .006411 0 |
|
Wat2 .1148 .75 .4593 4.8 .027414 .003301 .014592 0 .010685 0 |
|
Wat3 .3027 .8628 .1324 5.8 .018777 .008436 .017997 -.001286 .009830 -.003170 |
|
Wat4 .4611 .75 .5134 47 .048068 .079466 .012160 0 .007693 0 |
|
Wat5 .5 .5 .5 35 .022157 .103917 .067612 -.010928 .029490 -.034140 |
|
|
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|
| |
|
Brewsterite-Sr |
|
Schlenker J L, Pluth J J, Smith J V |
|
Acta Crystallographica B33 (1977) 2907-2910 |
|
Refinement of the crystal structure of brewsterite, Ba0.5Sr1.5Al4Si12O32*10H2O |
|
_database_code_amcsd 0009605 |
|
6.793 17.573 7.759 90 94.54 90 P2_1/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sr .2501 .25 .1780 .71 .0080 .0009 .0042 0 .0005 0 |
|
Ba .2501 .25 .1780 .24 .0080 .0009 .0042 0 .0005 0 |
|
K .2501 .25 .1780 .01 .0080 .0009 .0042 0 .0005 0 |
|
Al(A) .3218 .0812 .8224 .27 .0054 .0013 .0029 .0001 .0002 0 |
|
Si(A) .3218 .0812 .8224 .73 .0054 .0013 .0029 .0001 .0002 0 |
|
Al(B) .4054 .0566 .2108 .37 .0068 .0012 .0036 .0001 .0005 .0001 |
|
Si(B) .4054 .0566 .2108 .63 .0068 .0012 .0036 .0001 .0005 .0001 |
|
Al(C) .5553 .1582 .5336 .36 .0064 .0011 .0031 .0002 .0007 .0002 |
|
Si(C) .5553 .1582 .5336 .64 .0064 .0011 .0031 .0002 .0007 .0002 |
|
Si(D) .9087 .0528 .6410 .0050 .0010 .0036 .0002 0 -.0001 |
|
O1 .3501 .1059 .0283 .0122 .0018 .0037 -.0003 .0009 -.0002 |
|
O2 .4218 .1240 .3607 .0104 .0029 .0062 .0008 .0009 -.0013 |
|
O3 .7825 .1211 .5454 .0096 .0019 .0071 .0013 .0012 .0009 |
|
O4 .4500 .1408 .7150 .0117 .0021 .0054 .0001 .0029 .0006 |
|
O5 .0850 .0920 .7615 .0081 .0025 .0097 .0022 -.0022 -.0020 |
|
O6 .2228 .9966 .2388 .0139 .0022 .0128 -.0012 .0022 .0021 |
|
O7 .3851 .9921 .7952 .0094 .0016 .0074 .0006 .0005 -.0004 |
|
O8 0 0 .5 .0189 .0030 .0096 .0029 -.0015 -.0030 |
|
O9 .5718 .25 .4994 .0204 .0014 .0134 0 .0089 0 |
|
Wat1 .0598 .25 .4699 .0256 .0040 .0123 0 .0063 0 |
|
Wat2 .9286 .1474 .1518 .0234 .0045 .0299 .0007 .0079 .0035 |
|
Wat3 .5996 .25 .0241 .0185 .0037 .0224 0 .0067 0 |
|
Wat4 .0665 .25 .8660 .0395 .0022 .0112 0 -.0017 0 |
|
|
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|
| |
|
Raite |
|
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J V, Ferraris G, Vinogradova S A, |
|
Arakcheeva A V, Soboleva S V, Semenov E I |
| |
Crystallography Reports 44 (1999) 565-574 |
|
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif: |
|
Crystal structures and mineralogical geochemistry |
|
Locality: Yubileinaya pegmatite, Karnasurt Mountain, Lovozero Massif, |
|
Kola Peninsula, Russia |
|
_database_code_amcsd 0012360 |
|
15.1 17.60 5.290 90 100.5 90 C2/m |
|
atom x y z occ Uiso |
|
Na1 .5 .2997 0 .019 |
|
Na2 .5 0 0 .040 |
|
Mn1 0 0 0 .013 |
|
Mn2 .5 .40289 .5 .017 |
|
Ti .5 .204 .5 .125 .025 |
|
Si1 .3121 .41406 .0569 .010 |
|
Si2 .3052 .32828 .5497 .011 |
|
O1 .4198 .4133 .118 .016 |
|
O2 .0882 .1816 .408 .021 |
|
O3 .25 .25 .5 .028 |
|
OH4 .0678 0 .361 .020 |
|
O5 .2718 .5 .006 .012 |
|
O6 .2295 .1328 .204 .013 |
|
O7 .2686 .3802 .294 .014 |
|
Wat8 .4018 0 .304 .042 |
|
Wat9 .0720 .3992 .271 .054 |
|
Wat10 .4176 .2096 .201 .062 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Manganonordite-(Ce) |
| |
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J, Ferraris G, Vinogradova S A, |
|
Arakcheeva A V, Soboleva S V, Semenov E I |
| |
Crystallography Reports 44 (1999) 565-574 |
|
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif: |
|
Crystal structures and mineralogical geochemistry |
|
Locality: Lovozero Massif |
|
_database_code_amcsd 0012361 |
|
14.44 5.187 19.82 90 90 90 Pcca |
|
atom x y z occ Biso |
|
Na1 0 0 0 .983 .82 |
|
Ca1 0 0 0 .017 .82 |
|
Na2 .0697 .0093 .1714 .983 1.10 |
|
Ca2 .0697 .0093 .1714 .017 1.10 |
|
Sr .25 0 .02227 .981 .173 |
|
Ba .25 0 .02227 .019 .173 |
|
Ce .25 0 .31981 .52 .098 |
|
La .25 0 .31981 .43 .098 |
|
Nd .25 0 .31981 .05 .098 |
|
Mn .25 .5 .17012 .42 .18 |
|
Zn .25 .5 .17012 .24 .18 |
|
Mg .25 .5 .17012 .1 .18 |
|
Fe .25 .5 .17012 .23 .18 |
|
Si1 .09814 .4616 .06430 .02 |
|
Si2 .10170 .5424 .27472 .01 |
|
Si3 .11141 .5459 .91870 .01 |
|
O1 .9948 .3374 .0819 .18 |
|
O2 .1703 .2990 .1085 .30 |
|
O3 .1179 .3567 -.0147 .17 |
|
O4 .1026 .7653 .0675 .40 |
|
O5 0 .6441 .25 .40 |
|
O6 .1758 .7154 .2340 .24 |
|
O7 .1170 .6503 .3533 .24 |
|
O8 .1151 .2404 .2720 .48 |
|
O9 .1853 .2299 .4181 .37 |
|
|
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|
| |
|
Ferronordite-(Ce) |
| |
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J, Ferraris G, Vinogradova S A, |
|
Arakcheeva A V, Soboleva S V, Semenov E I |
| |
Crystallography Reports 44 (1999) 565-574 |
|
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif: |
|
Crystal structures and mineralogical geochemistry |
|
Locality: Lovozero Massif |
|
_database_code_amcsd 0012362 |
|
14.46 5.194 19.8740 90 90 90 Pcca |
|
atom x y z occ Biso |
|
Na1 0 0 0 .967 1.40 |
|
Ca1 0 0 0 .033 1.40 |
|
Na2 .0705 .0079 .1712 .967 1.55 |
|
Ca2 .0705 .0079 .1712 .033 1.55 |
|
Sr .25 0 .0226 .98 .87 |
|
Ba .25 0 .0226 .02 .87 |
|
Ce .25 0 .3199 .51 .57 |
|
La .25 0 .3199 .42 .57 |
|
Nd .25 0 .3199 .04 .57 |
|
Pr .25 0 .3199 .03 .57 |
|
Fe .25 .5 .1700 .42 .68 |
|
Mn .25 .5 .1700 .26 .68 |
|
Zn .25 .5 .1700 .22 .68 |
|
Mg .25 .5 .1700 .1 .68 |
|
Si1 .0983 .4623 .0643 .48 |
|
Si2 .1017 .5412 .2749 .48 |
|
Si3 .1116 .5456 -.0813 .48 |
|
O1 .9958 .3361 .0822 .74 |
|
O2 .1705 .2995 .1086 .91 |
|
O3 .1179 .3565 -.0147 .78 |
|
O4 .1024 .7672 .0674 .92 |
|
O5 0 .642 .25 .71 |
|
O6 .1768 .7139 .2338 .83 |
|
O7 .1171 .6500 .3534 .72 |
|
O8 .1157 .2395 .2720 1.07 |
|
O9 .1854 .2275 .4180 .95 |
|
|
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|
| |
|
Cristobalite |
|
Pluth J J, Smith J V, Faber J |
| |
Journal of Applied Physics 57 (1985) 1045-1049 |
|
Crystal structure of low cristobalite at 10, 293, and 473 K: |
|
Variation of framework geometry with temperature |
|
Sample: T = 10 K |
|
Locality: synthetic |
|
_database_code_amcsd 0012928 |
|
4.9570 4.9570 6.8903 90 90 90 P4_12_12 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .3047 .3047 0 .0015 .0015 .0012 .0004 .0005 -.0005 |
|
O .2381 .1109 .1826 .0073 .0004 .0022 -.0006 .0006 .0013 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cristobalite |
|
Pluth J J, Smith J V, Faber J |
| |
Journal of Applied Physics 57 (1985) 1045-1049 |
|
Crystal structure of low cristobalite at 10, 293, and 473 K: |
|
Variation of framework geometry with temperature |
|
Sample: T = 296 K |
|
Locality: synthetic |
|
_database_code_amcsd 0012929 |
|
4.9709 4.9709 6.9278 90 90 90 P4_12_12 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .3005 .3005 0 .0104 .0104 .0056 .0019 .0002 -.0002 |
|
O .2392 .1037 .1786 .0319 .0069 .0090 -.0030 .0017 .0037 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cristobalite |
|
Pluth J J, Smith J V, Faber J |
| |
Journal of Applied Physics 57 (1985) 1045-1049 |
|
Crystal structure of low cristobalite at 10, 293, and 473 K: |
|
Variation of framework geometry with temperature |
|
Sample: T = 473 K |
|
Locality: synthetic |
|
_database_code_amcsd 0012930 |
|
4.9877 4.9877 6.9697 90 90 90 P4_12_12 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2949 .2949 0 .0139 .0139 .0077 .0000 -.0006 .0006 |
|
O .2416 .0968 .1747 .0466 .0106 .0128 -.0022 .0089 .0052 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Faujasite-Ca |
| |
Pluth J J, Smith J V |
| |
Materials Research Bulletin 7 (1972) 1311-1322 |
|
Positions of cations and molecules in zeolites with the faujasite-type |
|
framework VII. Dehydrated Ca-exchanged X |
|
Locality: synthetic |
|
Note: dehydrated under vacuum at 500 C, measured at room temperature |
|
_database_code_amcsd 0014223 |
|
24.9686 24.9686 24.9686 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .831 1.32 .00054 .00054 .00054 .00010 .00010 .00010 |
|
Ca1' .05897 .05897 .05897 .156 2.32 .00210 .00210 .00210 .00005 .00005 .00005 |
|
Ca2 .22366 .22366 .22366 .781 3.11 .00138 .00138 .00138 .00067 .00067 .00067 |
|
SiT .12277 -.05542 .03506 .6 1.01 .00041 .00054 .00042 -.00000 -.00011 .00000 |
|
AlT .12277 -.05542 .03506 .4 1.01 .00041 .00054 .00042 -.00000 -.00011 .00000 |
|
O1 -.10974 0 .10974 1.86 .00070 .00081 .00070 -.00007 .00007 -.00007 |
|
O2 .25330 .25330 .14167 1.67 .00068 .00068 .00073 .00009 .00012 .00012 |
|
O3 .18469 .18469 -.03598 1.69 .00075 .00075 .00073 .00010 -.00014 -.00014 |
|
O4 .17266 .17266 .31077 2.34 .00099 .00099 .00101 .00043 -.00024 -.00024 |
|
|
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|
| |
|
Miargyrite |
|
Smith J V, Pluth J J, Han S |
|
Mineralogical Magazine 61 (1997) 671-675 |
|
Crystal structure refinement of miargyrite, AgSbS2 |
|
_database_code_amcsd 0014529 |
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12.824 4.4060 13.193 90 98.567 90 C2 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 0 0 0 .0354 .0258 .0453 .0331 0 -0.0021 0 |
|
Ag2 0 .9409 .5 .0373 .0249 .0474 .0382 0 0.0008 0 |
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Ag3 .00047 .4700 .24993 .0448 .0347 .0615 .0408 -0.0113 0.0143 0.0150 |
|
Sb1 .25543 .9306 .37660 .0200 .0236 .0212 .0153 -0.0009 0.0037 -0.0010 |
|
Sb2 .74466 .9998 .12335 .0193 .0232 .0196 .0152 -0.0001 0.0035 0.0002 |
|
S1 .14338 .3140 .44958 .0189 .0184 .0215 .0169 0.0004 0.0029 -0.0019 |
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S2 .85659 .6144 .05053 .0205 .0184 .0266 .0164 -0.0008 0.0019 0.0022 |
|
S3 .11168 .1438 .16765 .0215 .0213 .0227 .0218 0.0004 0.0075 -0.0005 |
|
S4 .88833 .7853 .33252 .0241 .0219 .0298 .0218 0.0035 0.0076 0.0032 |
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Austinite |
|
Clark L A, Pluth J J, Steele I M, Smith J V, Sutton S R |
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Mineralogical Magazine 61 (1997) 677-683 |
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Crystal structure of austinite, CaZn(AsO4)OH |
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Locality: Sonora, Mexico |
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_database_code_amcsd 0014530 |
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7.5092 9.0438 5.9343 90 90 90 P2_12_12_1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As .62285 .67699 .51670 .00593 .00616 .00612 .00552 -.00080 -.00004 .00014 |
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Zn .23594 .49358 .24316 .00964 .0110 .0116 .0063 -.00114 .00099 .00167 |
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Ca .63121 .32805 .47712 .00977 .0104 .0076 .0114 .0007 .0011 .0005 |
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O1 .4475 .5587 .4900 .00105 .0110 .0108 .0098 -.0037 .0003 .0004 |
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O2 .7914 .5633 .5882 .00140 .0103 .0147 .0171 .0026 -.0025 .0007 |
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O3 .3500 .2678 .2309 .00107 .0121 .0116 .0083 .0026 .0010 -.0013 |
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O4 .3970 .2903 .7585 .00119 .0139 .0125 .0093 .0026 .0019 .0028 |
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O5 .1085 .4269 .5087 .0088 .0089 .0096 .0078 .0001 -.0001 .0011 |
|
H .014 .473 .513 .027 |
|
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| |
|
Macphersonite |
|
Steele I M, Pluth J J, Livingstone A |
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Mineralogical Magazine 62 (1998) 451-459 |
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Crystal structure of macphersonite (Pb4SO4(CO3)2(OH)2): comparison with leadhillite |
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Locality: Leadhills-Wanlockhead orefield, Scotland |
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Note: space group changed from Pcab to Pbca |
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_database_code_amcsd 0014534 |
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9.242 23.050 10.383 90 90 90 Pbca |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb1 .06550 .44671 .87282 .0166 .0111 .0179 .0208 .0006 -.0002 -.0002 |
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Pb2 .39976 .54944 .88805 .0164 .0122 .0182 .0187 .0003 -.0005 .0009 |
|
Pb3 .13688 .83923 .91390 .0199 .0174 .0180 .0242 -.0027 -.0034 -.0011 |
|
Pb4 .53367 .66070 .65959 .0238 .0188 .0222 .0303 -.0030 .0024 .0027 |
|
S .2642 .7562 .6177 .0175 .011 .017 .025 -.001 -.002 -.001 |
|
OH1 .100 .3529 .916 .024 .014 .014 .044 .007 -.006 -.001 |
|
O2 .388 .5654 .6361 .016 .003 .026 .020 .001 .001 -.002 |
|
O3 .112 .4219 .6375 .019 .012 .037 .006 -.003 .001 .000 |
|
O4 .176 .9255 .739 .023 .009 .040 .020 .003 .002 -.004 |
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OH5 .438 .6453 .870 .023 .020 .015 .033 .002 .004 .001 |
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O6 .180 .5656 .741 .018 .011 .021 .022 .003 .004 .009 |
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O7 -.187 .4233 .977 .022 .010 .031 .024 .003 -.005 -.001 |
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O8 .734 .6948 .851 .030 .033 .023 .036 -.010 .002 -.009 |
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O9 .416 .7648 .649 .037 .019 .033 .059 -.014 -.010 .011 |
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O10 .682 .5632 .974 .017 .014 .017 .020 .001 .008 -.002 |
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O11 .238 .7650 .478 .028 .035 .020 .028 .001 -.001 .001 |
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O12 .172 .7949 .691 .045 .059 .052 .023 .026 -.006 -.012 |
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C1 .248 .5648 .634 .011 .011 .001 .021 .000 .002 .000 |
|
C2 .251 .9237 .633 .014 .008 .014 .019 -.003 .003 .006 |
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| |
|
Barstowite |
|
Steele I M, Pluth J J, Stanley C J |
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Mineralogical Magazine 63 (1999) 901-907 |
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Crystal structure of barstowite (3PbCl2PbCO3H2O) |
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Locality: Bounds Cliff, St Endellion, Cornwall |
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_database_code_amcsd 0014538 |
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4.2023 9.2020 16.6608 90 91.829 90 P2_1/m |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .2609 .75 .0415 .0273 .0223 .0329 .0266 0 .0003 0 |
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Pb2 .2542 .75 .5116 .0285 .0224 .0336 .0296 0 .0010 0 |
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Pb3 .8100 .5096 .2682 .0189 .0187 .0134 .0246 -.0008 -.0009 -.0018 |
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Cl1 .2892 .75 .2189 .0187 .019 .016 .021 0 -.002 0 |
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Cl2 .7690 .5309 .0879 .0208 .023 .020 .019 .001 .0008 .0014 |
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Cl3 .7443 .75 .3957 .0195 .025 .017 .016 0 .001 0 |
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Cl4 .7618 .5502 .5858 .0214 .024 .018 .022 .003 -.0037 .0007 |
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C .416 .25 .2457 .016 .013 .012 .023 0 .015 0 |
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O1 .675 .25 .2875 .021 .014 .015 .034 0 -.005 0 |
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O2 .753 .75 -.0632 .019 .022 .017 .016 0 -.001 0 |
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O3 .293 .3729 .2229 .018 .020 .010 .024 .003 .000 .002 |
|
H .7492 .6640 -.0969 |
|
|
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|
| |
|
Mattheddleite |
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Steele I M, Pluth J J, Livingstone A |
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Mineralogical Magazine 64 (2000) 915-921 |
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Crystal structure of mattheddleite: a Pb, S, Si phase with the apatite structure |
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Locality: Leadhills, Scotland |
|
_database_code_amcsd 0014546 |
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10.0056 10.0056 7.4960 90 90 120 P6_3/m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 1/3 2/3 .0057 5/8 .0331 .0364 .0364 .0264 .0182 0 0 |
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Pb2 .2507 -.0004 .2136 5/8 .0402 .0296 .0415 .050 .0182 .0176 .0058 |
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Si .4058 .3814 .25 .5 .014 .013 .010 .020 .008 0 0 |
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S .4058 .3814 .25 .5 .014 .013 .010 .020 .008 0 0 |
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O1 .332 .487 .25 .028 .034 .033 .025 .023 0 0 |
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O2 .589 .480 .25 .039 .010 .040 .059 .007 0 0 |
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O3 .357 .275 .082 .038 .055 .032 .035 .029 -.007 -.003 |
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Cl 0 0 0 .57 .035 .032 .032 .042 .016 0 0 |
|
OH 0 0 0 .43 .035 .032 .032 .042 .016 0 0 |
|
|
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|
| |
|
Raite |
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Pluth J J, Smith J V, Pushcharovsky D Y, Semenov E I, Bram A, Riekel C, |
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Weber H P, Broach R W |
| |
Proceedings of the National Academy of Sciences of the United States of America 94 (1997) 12263-12267 |
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Third-generation synchrotron X-ray diffraction of 6-mue-m crystal of raite, |
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~Na3Mn3Ti0.25Si8O20(OH)2*10(H2O) opens up new chemistry and physics of |
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low-temperature minerals |
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Locality: Yubileinaya pegmatite, Karnasurt Mountain, Lovozero massif, |
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Kola Peninsula, Russia |
|
_database_code_amcsd 0015330 |
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15.1 17.6 5.290 90 100.5 90 C2/m |
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atom x y z occ Uiso |
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Na1 .5 .2997 0 .019 |
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Na2 .5 0 0 .040 |
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Mn1 0 0 0 .013 |
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Mn2 .5 .40289 .5 .017 |
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Ti .5 .2039 .5 .113 .025 |
|
Si1 .31210 .41406 .0569 .010 |
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Si2 .30524 .32828 .5497 .011 |
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O1 .4198 .4133 .1184 .016 |
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O2 .0882 .1816 .4077 .021 |
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O3 .25 .25 .5 .028 |
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OH4 .0678 0 .361 .020 |
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O5 .2718 .5 .006 .012 |
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O6 .2295 .1328 .2036 .013 |
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O7 .2686 .3802 .2936 .014 |
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Wat8 .4018 0 .304 .042 |
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Wat9 .0720 .3992 .271 .054 |
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Wat10 .4176 .2096 .201 .062 |
|
|
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| |
|
Ajoite |
|
Pluth J J, Smith J V |
| |
Proceedings of the National Academy of Sciences of the United States of America 99 (2002) 11002-11005 |
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Arizona porphyry copper/hydrothermal deposits II: |
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Crystal structure of ajoite, (K+Na)3Cu20Al3Si29O76(OH)16*~8H2O |
|
_database_code_amcsd 0015331 |
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13.634 13.687 14.522 110.833 107.208 105.680 P-1 |
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atom x y z occ Uiso |
|
K .4955 -.0269 .0001 .5 .38 |
|
Cu1 .0905 .2149 .4795 .06 |
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Cu2 .2917 .1663 .4821 .06 |
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Cu3 -.3123 .3137 .4739 .07 |
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Cu4 -.1117 .2633 .4739 .07 |
|
Cu5 .6937 .0674 .4870 .07 |
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Cu6 -.5122 .3618 .4779 .08 |
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Cu7 .4904 .1143 .4814 .05 |
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Cu8 .8985 .0236 .4971 .06 |
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Cu9 .0948 .4663 .4917 .08 |
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Cu10 .2895 .4106 .4811 .08 |
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Si1 .6643 .3950 .7006 .05 |
|
Si2 .0701 .3064 .7035 .05 |
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Si3 .4619 .4426 .7031 .07 |
|
Si4 .2748 .2604 .7058 .05 |
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Si5 -.0713 .4667 .2873 .06 |
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Si6 .1296 .4192 .2741 .08 |
|
Si7 .6719 .1773 .7118 .05 |
|
Si8 .7100 -.0524 .2641 .07 |
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Si9 .5006 -.0103 .2554 .06 |
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Si10 .8838 .1424 .7223 .06 |
|
Si11 -.2735 .2659 .2552 .07 |
|
Si12 -.2213 .0602 .1340 .5 .10 |
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Al12 -.2213 .0602 .1340 .5 .10 |
|
Si13 .8941 .0292 .8708 .75 .09 |
|
Al13 .8941 .0292 .8708 .25 .09 |
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Si14 .3420 .0763 .1332 .5 .11 |
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Al14 .3420 .0763 .1332 .5 .11 |
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Si15 .0095 .1594 .1263 .75 .10 |
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Al15 .0095 .1594 .1263 .25 .10 |
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Si16 -.4746 .3171 .2625 .07 |
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O1 .0064 .2350 .5707 .06 |
|
O2 .2093 .1867 .5737 .06 |
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O3 .6127 .0964 .5795 .08 |
|
O4 .7754 .0377 .3951 .09 |
|
OH5 .3784 .1511 .3979 .12 |
|
O6 .5675 .0819 .3852 .09 |
|
OH7 .4062 .1326 .5717 .10 |
|
OH8 .1812 .2064 .3988 .11 |
|
O9 -.2284 .2968 .3830 .14 |
|
OH10 .9850 .0041 .4113 .14 |
|
OH11 -.0152 .2624 .4004 .11 |
|
O12 .8203 .0566 .5921 .08 |
|
O13 -.4252 .3529 .3914 .11 |
|
OH14 .2084 .4287 .5734 .11 |
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O15 -.0092 .5202 .4187 .08 |
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O16 .6069 .3324 .5678 .08 |
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O17 .4066 .3796 .5711 .07 |
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OH18 .7972 .2725 .5554 .11 |
|
O19 .1816 .4601 .4041 .11 |
|
O20 .5889 .4500 .7500 .13 |
|
O21 .2109 .5035 .2467 .16 |
|
O22 .9944 .2541 .7561 .15 |
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O23 -.1907 .3607 .2371 .16 |
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O24 .7999 .1910 .7636 .15 |
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O25 .6778 .3047 .7452 .15 |
|
O26 .2969 .0272 -.0006 .20 |
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O27 -.0935 .5595 .2513 .16 |
|
O28 .9270 .0820 .7927 .18 |
|
O29 .6896 -.1836 .2402 .15 |
|
O30 -.2887 .1410 .1764 .17 |
|
O31 -.4690 .4287 .2449 .16 |
|
O32 -.3963 .2689 .2113 .12 |
|
O33 .0073 .4247 .2335 .16 |
|
O34 .9320 -.0756 .8510 .30 |
|
O35 .3984 -.1238 .2325 .14 |
|
O36 .1120 .2912 .2001 .19 |
|
O37 .4489 .0417 .1793 .12 |
|
O38 -.0901 .1485 .1699 .19 |
|
O39 .3887 .3713 .7466 .14 |
|
O40 .7808 -.0187 .2002 .16 |
|
O41 .5847 -.0557 .2126 .12 |
|
O42 .9606 .1315 .9971 .24 |
|
O43 .1918 .3038 .7518 .14 |
|
O44 -.6046 .2217 .1934 .17 |
|
O45 .7562 -.0253 .8291 .19 |
|
OH46 -.6211 .4054 .3988 .14 |
|
Wat1 .2462 .2448 -.0039 .73 |
|
Wat2 .1059 .3156 -.0031 .61 |
|
|
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|
| |
|
Kapundaite |
| |
Mills S J, Birch W D, Kampf A R, Christy A G, Pluth J J, Pring A, |
|
Raudsepp M, Chen Y S |
| |
American Mineralogist 95 (2010) 754-760 |
|
Kapundaite, (Na,Ca)2Fe3+4(PO4)4(OH)3·5H2O, a new phosphate species from |
|
Toms quarry, South Australia: Description and structural |
|
relationship to melonjosephite |
|
Locality: Toms quarry, South Australia |
|
_database_code_amcsd 0018799 |
|
6.317 7.698 9.768 105.53 99.24 90.09 P-1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .439 .7184 .4298 .67 .056 .12 .016 .028 .004 .009 .008 |
|
Ca .439 .7184 .4298 .33 .056 .12 .016 .028 .004 .009 .008 |
|
Fe1 .5 0 0 .013 .02 .018 .004 -.009 .002 .003 |
|
Fe2 0 0 0 .017 .03 .017 .003 .003 .002 .004 |
|
Fe3 .7976 .6972 .1730 .024 .02 .016 .033 -.003 .010 .003 |
|
P1 .177 .8785 .7118 .015 .01 .013 .026 .005 .009 .005 |
|
P2 .278 .6868 .1002 .021 .02 .012 .033 .002 .006 .010 |
|
O1 .832 .940 .323 .021 .02 .020 .024 -.010 -.003 .008 |
|
O2 .157 .723 .572 .023 .03 .015 .028 .001 .014 -.001 |
|
O3 .011 .143 .204 .034 .06 .019 .029 .002 .018 .007 |
|
O4 .414 .861 .802 .046 .09 .019 .026 -.025 -.007 .004 |
|
O5 .482 .686 .191 .019 |
|
O6 .114 .683 .195 .020 |
|
O7 .771 .463 .038 .024 |
|
O8 .262 .871 .059 .017 .01 .018 .031 .002 .009 .012 |
|
OH .242 .165 .976 .027 .03 .029 .027 -.013 -.003 .013 |
|
Wat1 .831 .611 .372 .035 .07 .024 .023 .002 .007 .019 |
|
Wat2 .351 .394 .349 .05 .08 .044 .036 -.02 .005 .004 |
|
Wat3 .669 .979 .584 .06 .11 .011 .054 .02 .005 .013 |
|
|
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|
| |
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