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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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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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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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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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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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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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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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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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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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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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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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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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