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Talnakhite |
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Hall S R, Gabe E J |
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American Mineralogist 57 (1972) 368-380 |
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The crystal structure of talnakhite, Cu18Fe16S32 |
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model B |
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Note: Cu3-U33 changed to match symmetry constraints |
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10.593 10.593 10.593 90 90 90 I-43m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 0 0 0 .0083 .0083 .0083 0 0 0 |
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Cu2 .2571 0 0 .5 .0132 .0166 .0166 0 0 .0016 |
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Fe2 .2571 0 0 .5 .0132 .0166 .0166 0 0 .0016 |
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Cu3 .5 .25 0 .5 .0158 .0147 .0158 0 0 0 |
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Fe3 .5 .25 0 .5 .0158 .0147 .0158 0 0 0 |
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Cu4 .2528 .2528 .2528 .0204 .0204 .0204 -.0002 -.0002 -.0002 |
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Cu5 .5 0 0 .02 1.00 |
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Fe5 .5 0 0 .02 1.00 |
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S1 .1245 .1245 .1245 .0154 .0154 .0154 -.0018 -.0018 -.0018 |
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S2 .1209 .3737 .3737 .0123 .0129 .0129 -.0003 -.0003 -.0009 |
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