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Aragonite |
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de Villiers J P R |
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American Mineralogist 56 (1971) 758-767 |
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Crystal structures of aragonite, strontianite, and witherite |
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_database_code_amcsd 0000233 |
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4.9614 7.9671 5.7404 90 90 90 Pmcn |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .25 .4150 .7597 .0062 .0021 .0063 0 0 .0001 |
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C .25 .7622 -.0862 .0065 .0027 .0025 0 0 -.0006 |
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O1 .25 .9225 -.0962 .0122 .0028 .0086 0 0 -.0011 |
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O2 .4736 .6810 -.0862 .0053 .0042 .0069 .0008 -.0001 -.003 |
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Strontianite |
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de Villiers J P R |
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American Mineralogist 56 (1971) 758-767 |
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Crystal structures of aragonite, strontianite, and witherite |
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_database_code_amcsd 0000234 |
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5.090 8.358 5.997 90 90 90 Pmcn |
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atom x y z Biso |
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Sr .25 .4160 .7569 .508 |
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C .25 .7601 -.0864 .592 |
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O1 .25 .9119 -.0946 .913 |
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O2 .4694 .6821 -.0839 .797 |
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Witherite |
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de Villiers J P R |
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American Mineralogist 56 (1971) 758-767 |
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Crystal structures of aragonite, strontianite, and witherite |
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_database_code_amcsd 0000235 |
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5.3126 8.8958 6.4284 90 90 90 Pmcn |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ba .25 .41631 .7549 .00483 .00182 .0016 0 0 -.0001 |
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C .25 .7570 -.0810 .0051 .0023 .0124 0 0 .0016 |
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O1 .25 .9011 -.0878 .0107 .0020 .0106 0 0 -.0005 |
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O2 .4595 .6839 -.0790 .0072 .0027 .0081 .0007 -.0010 .0006 |
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Braunite |
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de Villiers J P R |
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American Mineralogist 60 (1975) 1098-1104 |
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The crystal structure of braunite with reference to its solid-solution behavior |
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_database_code_amcsd 0000484 |
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9.432 9.432 18.703 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 .125 .86 .0124 .0124 .0076 -.0063 0 0 |
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Mg1 0 .25 .125 .13 .0124 .0124 .0076 -.0063 0 0 |
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Ca1 0 .25 .125 .01 .0124 .0124 .0076 -.0063 0 0 |
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Mn2 0 0 0 .97 .0055 .0064 .0048 -.0017 -.0008 .0001 |
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Fe1 0 0 0 .03 .0055 .0064 .0048 -.0017 -.0008 .0001 |
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Mn3 .03365 0 .25 .97 .0052 .0061 .0057 0 0 .0010 |
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Fe2 .03365 0 .25 .03 .0052 .0061 .0057 0 0 .0010 |
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Mn4 .23250 .4825 .125 .97 .0059 .0059 .0047 -.0006 .0004 -.0004 |
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Fe3 .23250 .4825 .125 .03 .0059 .0059 .0047 -.0006 .0004 -.0004 |
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Si 0 .25 .375 .0052 .0052 .0052 0 0 0 |
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O1 .1494 .3549 .0544 .0113 .0082 .0076 -.0008 .0006 -.0013 |
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O2 .1451 .0730 .0568 .0090 .0074 .0066 -.0009 -.0007 .0007 |
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O3 .4219 .1340 .0747 .0104 .0089 .0081 .0006 -.0011 -.0014 |
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Braunite |
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de Villiers J P R |
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American Mineralogist 65 (1980) 756-765 |
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The crystal structure of braunite II and its relation to bixbyite and braunite |
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_database_code_amcsd 0000788 |
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9.431 9.431 37.774 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 -.00918 .83 0.0074 0.0103 0.0063 0.0029 0 0 |
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Fe1 0 .25 -.00918 .17 0.0074 0.0103 0.0063 0.0029 0 0 |
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Mn2 .2097 0 .25 .83 0.0063 0.0094 0.0074 0 0 0.0025 |
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Fe2 .2097 0 .25 .17 0.0063 0.0094 0.0074 0 0 0.0025 |
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Mn3 .2408 .4908 .125 .83 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005 |
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Fe3 .2408 .4908 .125 .17 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005 |
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Mn4 .0312 .0006 .06290 .83 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017 |
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Fe4 .0312 .0006 .06290 .17 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017 |
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Mn5 -.0096 .0044 .18772 .83 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002 |
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Fe5 -.0096 .0044 .18772 .17 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002 |
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Si 0 .25 .375 0.0049 0.0049 0.0057 0 0 0 |
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O1 .1197 .1715 .0256 0.0108 0.0106 0.0067 0.0030 -.0011 0.0008 |
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O2 .3314 .4010 .0311 0.0071 0.0076 0.0066 -.0007 0.0012 0.0013 |
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O3 .3982 .1227 .0412 0.0037 0.0097 0.0112 -.0007 0.0019 0.0044 |
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O4 .1178 .4071 .0897 0.0057 0.0057 0.0061 -.0013 -.0022 0.0028 |
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O5 .1701 .1121 .0909 0.0067 0.0083 0.0052 0.0006 -.0012 0.0021 |
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O6 .3874 .3361 .1004 0.0077 0.0095 0.0064 0.0001 -.0003 -.0003 |
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Pyrrhotite |
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de Villiers J P R, Liles D C, Becker M |
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American Mineralogist 94 (2009) 1405-1410 |
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The crystal structure of a naturally occurring 5C pyrrhotite |
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from Sudbury, its chemistry, and vacancy distribution |
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Locality: Copper Cliff North Mine, Sudbury, Canada |
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_database_code_amcsd 0004985 |
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6.893 11.939 28.635 90 90 90 Cmca |
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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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Fe1 .5 0 .5 .76 .019 .016 .036 .005 0 0 -.006 |
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Ni1 .5 0 .5 .24 .019 .016 .036 .005 0 0 -.006 |
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Fe2 .25 .25 .5 .019 .026 .019 .011 -.011 -.003 -.004 |
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Fe3 0 -.0017 .6978 .018 .023 .020 .012 0 0 .005 |
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Fe4 .5 .0140 .6007 .016 .030 .015 .003 0 0 .000 |
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Fe5 0 .4855 .7008 .022 .036 .016 .012 0 0 .006 |
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Fe6 0 -.0012 .5947 .857 .018 .035 .009 .009 0 0 -.005 |
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Fe7 .2732 .2395 .6015 .017 .010 .026 .015 .002 .000 .02 |
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Fe8 .2311 .2569 .7015 .775 .018 .010 .025 .018 .006 -.001 -.04 |
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S1 .5 .1683 .4466 .012 .012 .009 .016 0 0 -.005 |
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S2 0 .1650 .6483 .008 .006 .009 .009 0 0 -.001 |
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S3 0 .3326 .7531 .008 .005 .009 .011 0 0 .001 |
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S4 .25 .0806 .75 .009 .004 .011 .012 0 -.001 0 |
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S5 .5 .1645 .6562 .008 .009 .009 .007 0 0 -.002 |
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S6 .5 .3301 .5496 .012 .012 .008 .014 0 0 -.005 |
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S7 .2515 .0828 .5484 .014 .011 .010 .020 .001 .000 .002 |
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S8 .2499 .4154 .6477 .010 .006 .010 .016 .000 .001 .003 |
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|
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Pyrrhotite |
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De Villiers J P R, Liles D C |
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American Mineralogist 95 (2010) 148-152 |
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The crystal-structure and vacancy distribution in 6C pyrrhotite |
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Locality: Mponeng Mine, South Africa |
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Note: coordinate of S7 altered to match reported bond lengths |
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_database_code_amcsd 0005000 |
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6.8973 11.954 34.521 90 90.003 90 *Fd |
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-.125 .125 0 |
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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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Fe1 .1360 .1296 .0002 .028 .026 .050 .009 .001 -.001 -.002 |
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Fe2 .1154 .1324 .0840 .023 .021 .032 .014 .007 .005 .000 |
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Fe3 .1451 .1128 .1668 .019 .023 .021 .014 .003 .002 -.003 |
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Fe4 .1173 .1288 .2507 .029 .035 .041 .010 -.009 .000 -.002 |
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Fe5 .1162 .1291 .3351 .018 .024 .017 .014 -.007 .002 -.003 |
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Fe6 .1395 .1241 .4193 .898 .026 .036 .029 .013 -.012 .001 .007 |
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Ni6 .1395 .1241 .4193 .102 .026 .036 .029 .013 -.012 .001 .007 |
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Fe7 .1196 .1223 .5034 .661 .028 .029 .022 .032 .009 -.001 .000 |
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Ni7 .1196 .1223 .5034 .339 .028 .029 .022 .032 .009 -.001 .000 |
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Fe8 .1421 .1292 .5810 .556 .015 .015 .014 .016 -.007 .008 -.006 |
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Ni8 .1421 .1292 .5810 .444 .015 .015 .014 .016 -.007 .008 -.006 |
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Fe9 .1096 .1231 .6649 .022 .021 .024 .019 .007 -.003 .007 |
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Fe10 .1325 .1220 .7501 .026 .037 .026 .016 .007 -.004 -.001 |
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Fe11 .1363 .1353 .8335 .874 .018 .027 .022 .006 -.001 .003 -.004 |
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Ni11 .1363 .1353 .8335 .126 .018 .027 .022 .006 -.001 .003 -.004 |
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Fe12 .1151 .1125 .9164 .020 .025 .024 .011 .007 -.003 -.003 |
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S1 .3761 .0408 -.0422 .010 .010 .011 .008 -.001 .002 .001 |
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S2 .3756 .0408 .1215 .012 .015 .010 .010 -.001 .004 .001 |
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S3 .3781 .0419 .2926 .012 .009 .010 .016 -.003 .003 .000 |
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S4 .3778 .0417 .4610 .016 .009 .007 .033 .001 .006 .000 |
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S5 .3762 .0415 .6257 .014 .012 .008 .022 .003 .007 -.002 |
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S6 .3752 .0433 .7925 .011 .009 .011 .012 -.003 .002 .001 |
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S7 .3750 .2075 .0426 .013 .012 .009 .017 .004 .006 -.002 |
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S8 .3788 .2076 .2096 .014 .011 .010 .020 .001 .003 .000 |
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S9 .3753 .2084 .3752 .009 .010 .007 .010 .001 .002 .000 |
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S10 .3782 .2100 .5401 .013 .010 .012 .018 .006 .006 .001 |
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S11 .3770 .2079 .7057 .014 .009 .013 .018 .003 .006 .003 |
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S12 .3756 .2085 .8782 .011 .011 .007 .014 .000 .003 .000 |
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|
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Pyrrhotite |
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De Villiers J P R, Liles D C |
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American Mineralogist 95 (2010) 148-152 |
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The crystal-structure and vacancy distribution in 6C pyrrhotite |
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Locality: Mponeng Mine, South Africa |
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_database_code_amcsd 0005001 |
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6.8973 11.954 17.602 90 101.302 90 Cc |
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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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Fe1 .1226 .1315 .0015 .024 .022 .041 .008 .001 .001 -.002 |
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Fe2 .2264 .1314 .1692 .026 .028 .037 .014 .003 .005 .001 |
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Fe3 .2813 .1125 .3345 .021 .019 .026 .016 -.010 .001 -.005 |
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Fe4 .3925 .1299 .5020 .026 .026 .043 .009 .011 .001 .001 |
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Fe5 .4715 .1265 .6707 .022 .029 .022 .014 .002 .005 -.003 |
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Fe6 .5354 .1242 .8390 .892 .024 .028 .030 .012 .012 .000 .007 |
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Ni1 .5354 .1242 .8390 .108 .024 .028 .030 .012 .012 .000 .007 |
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Fe7 .6402 .1211 .0078 .667 .032 .039 .028 .029 .011 .006 -.002 |
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Ni2 .6402 .1211 .0078 .333 .032 .039 .028 .029 .011 .006 -.002 |
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Fe8 .6983 .1293 .1632 .555 .013 .07 .011 .019 .006 .001 -.001 |
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Ni3 .6983 .1293 .1632 .445 .013 .07 .011 .019 .006 .001 -.001 |
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Fe9 .8125 .1211 .3301 .021 .026 .019 .020 -.002 .011 .004 |
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Fe10 .8683 .1257 .5005 .026 .036 .024 .017 -.010 .001 -.002 |
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Fe11 .9557 .1348 .6679 .875 .017 .026 .017 .006 .000 -.001 .000 |
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Ni4 .9557 .1348 .6679 .125 .017 .026 .017 .006 .000 -.001 .000 |
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Fe12 .0604 .1128 .8336 .021 .032 .021 .011 -.008 .008 -.005 |
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S1 .3409 .0416 .9240 .015 .007 .007 .032 -.002 .005 -.004 |
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S2 .5060 .0408 .2528 .013 .009 .009 .022 -.002 .004 -.001 |
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S3 .6723 .0436 .5866 .012 .008 .012 .015 .006 -.001 -.001 |
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S4 .8380 .0416 .9180 .010 .011 .010 .009 .001 .000 .000 |
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S5 .0040 .0409 .2449 .012 .014 .008 .013 .004 -.002 -.001 |
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S6 .1710 .0419 .5856 .012 .009 .008 .019 .000 .001 -.003 |
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S7 .4180 .2089 .0824 .012 .007 .012 .013 -.002 -.005 .002 |
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S8 .5860 .2077 .4118 .013 .012 .014 .011 .000 -.001 .003 |
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S9 .7580 .2086 .7571 .011 .007 .010 .016 -.003 .001 .002 |
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S10 .9234 .2090 .0874 .014 .011 .009 .021 .000 .004 .000 |
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S11 .0899 .2089 .4209 .014 .008 .009 .024 .003 .000 .003 |
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S12 .2574 .2077 .7523 .009 .013 .007 .008 -.001 .003 .003 |
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|
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|
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Atokite |
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Mihalik P, Hiemstra S A, de Villiers J P R |
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The Canadian Mineralogist 13 (1975) 146-150 |
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Rustenburgite and atokite, two new platinum-group minerals from the |
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Merensky Reef, Bushveld igneous complex |
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Locality: the Rustenburg and Atok Platinum Mines in the Bushveld Igneous complex, South Africa |
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_database_code_amcsd 0005109 |
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3.991 3.991 3.991 90 90 90 Fm3m |
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atom x y z occ |
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Pt 0 0 0 .302 |
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Pd 0 0 0 .486 |
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Sn 0 0 0 .212 |
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|
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Rustenburgite |
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Mihalik P, Hiemstra S A, de Villiers J P R |
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The Canadian Mineralogist 13 (1975) 146-150 |
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Rustenburgite and atokite, two new platinum-group minerals from the |
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Merensky Reef, Bushveld igneous complex |
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Locality: the Rustenburg and Atok Platinum Mines in the Bushveld Igneous complex, South Africa |
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_database_code_amcsd 0005110 |
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3.991 3.991 3.991 90 90 90 Fm3m |
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atom x y z occ |
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Pt 0 0 0 .398 |
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Pd 0 0 0 .486 |
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Sn 0 0 0 .217 |
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|
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|
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Neltnerite |
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de Villiers J P R, Dobson S M, Buseck P R |
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European Journal of Mineralogy 3 (1991) 567-573 |
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Refinement of the crystal structure of neltnerite, |
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a member of the bixbyite-braunite group of minerals |
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_database_code_amcsd 0006420 |
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9.468 9.468 18.862 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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CaM1 0 1/4 .125 .95 .0053 .0050 .0050 .0059 -.0009 0 0 |
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MnM1 0 1/4 .125 .05 .0053 .0050 .0050 .0059 -.0009 0 0 |
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MnM2 0 0 0 .0045 .0044 .0047 .0043 -.0015 -.0010 -.0001 |
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MnM3 .0283 0 1/4 .0048 .0037 .0052 .0055 0 0 .0014 |
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MnM4 .2375 .4875 .125 .0045 .0045 .0045 .0044 -.0011 .0003 -.0003 |
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Si 0 1/4 .375 .0044 .0037 .0037 .0058 0 0 0 |
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O1 .1566 .3642 .0531 .0064 .0071 .0048 .0074 -.0012 .0014 -.0008 |
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O2 .1422 .0791 .0564 .0052 .0054 .0054 .0048 -.0014 -.0012 -.0001 |
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O3 .4212 .1355 .0748 .0069 .0070 .0074 .0064 -.0009 -.0012 -.0018 |
|
|
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|
| |
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