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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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_database_code_amcsd 0000272 |
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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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Kambaldaite |
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Engelhardt L M, Hall S R, White A H |
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American Mineralogist 70 (1985) 423-427 |
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Crystal Structure of kambaldaite, Na2Ni8(CO3)6(OH)6(H2O)6 |
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Note: U(1,2) for Na and for Ni2 has been altered to match symmetry constraints |
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_database_code_amcsd 0000983 |
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10.340 10.340 6.097 90 90 120 P6_3 |
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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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Na 0 0 .3745 .0211 .0211 .0133 .01055 0 0 |
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Ni1 .5126 -.0019 .25 .0072 .0053 .0067 .0020 .0005 .0001 |
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Ni2 2/3 1/3 .6374 .0059 .0059 .0079 .00295 0 0 |
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C .7796 .2172 .008 .003 .007 .008 .0020 .0000 .0010 |
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O1 .7324 .1386 .1801 .005 .009 .010 .0000 .0000 .0020 |
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O2 .7015 .1836 -.1705 .008 .010 .007 .0040 -.0020 .0000 |
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O3 .9129 .3343 .007 .005 .009 .009 .0020 .0000 .0010 |
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O4 .5188 .1377 .4873 .010 .006 .006 .0060 -.0010 -.0010 |
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H1 .467 .159 .433 .015 |
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O5 .0998 .1948 .1233 .020 .016 .037 .0080 .0000 .0000 |
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H2 .081 .237 .107 .022 |
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H3 .17 .234 .179 .022 |
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Michenerite |
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Childs J D, Hall S R |
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The Canadian Mineralogist 12 (1973) 61-65 |
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The crystal structure of michenerite, PdBiTe |
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_database_code_amcsd 0005092 |
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6.642 6.642 6.642 90 90 90 P2_13 |
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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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Pd .0048 .0048 .0048 .0092 .0092 .0092 .0001 .0001 .0001 |
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Te .6270 .6270 .6270 .0099 .0099 .0099 .0009 .0009 .0009 |
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Bi .3684 .3684 .3684 .88 .0089 .0089 .0089 .0012 .0012 .0012 |
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Sb .3684 .3684 .3684 .11 .0089 .0089 .0089 .0012 .0012 .0012 |
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Argentopentlandite |
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Hall S R, Stewart J M |
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The Canadian Mineralogist 12 (1973) 169-177 |
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The crystal structure of argentian pentlandite (Fe,Ni)8AgS8, compared with |
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the refined structure of pentlandite (Fe,Ni)9S8 |
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_database_code_amcsd 0005093 |
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10.521 10.521 10.521 90 90 90 Fm3m |
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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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Ag1 .5 .5 .5 .0173 .0173 .0173 0 0 0 |
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Fe2 .1269 .1269 .1269 .60 .0121 .0121 .0121 .0007 .0007 .0007 |
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Ni2 .1269 .1269 .1269 .40 .0121 .0121 .0121 .0007 .0007 .0007 |
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S1 .25 .25 .25 .0144 .0144 .0144 0 0 0 |
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S2 .2456 0 0 .0102 .0126 .0126 0 0 0 |
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Pentlandite |
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Hall S R, Stewart J M |
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The Canadian Mineralogist 12 (1973) 169-177 |
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The crystal structure of argentian pentlandite (Fe,Ni)8AgS8, compared with |
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the refined structure of pentlandite (Fe,Ni)9S8 |
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_database_code_amcsd 0005094 |
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10.044 10.044 10.044 90 90 90 Fm3m |
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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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Fe1 .5 .5 .5 .47 .0077 .0077 .0077 0 0 0 |
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Ni1 .5 .5 .5 .53 .0077 .0077 .0077 0 0 0 |
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Fe2 .1261 .1261 .1261 .47 .0075 .0075 .0075 .0004 .0004 .0004 |
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Ni2 .1261 .1261 .1261 .53 .0075 .0075 .0075 .0004 .0004 .0004 |
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S1 .25 .25 .25 .0095 .0095 .0095 0 0 0 |
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S2 .2629 0 0 .0068 .0080 .0080 0 0 0 |
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Costibite |
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Rowland J F, Gabe E J, Hall S R |
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The Canadian Mineralogist 13 (1975) 188-196 |
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The crystal structures of costibite (CoSbS) and paracostibite(CoSbS) |
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_database_code_amcsd 0005114 |
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4.873 5.852 3.608 90 90 90 Pn2_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co .2806 0 0 .0069 .0054 .0045 -.0003 0 0 |
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Sb .0412 .3740 0 .0068 .0054 .0045 -.0005 0 0 |
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S .4540 .6337 0 .0068 .0049 .0035 -.0003 0 0 |
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Paracostibite |
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Rowland J F, Gabe E J, Hall S R |
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The Canadian Mineralogist 13 (1975) 188-196 |
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The crystal structures of costibite (CoSbS) and paracostibite(CoSbS) |
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_database_code_amcsd 0005115 |
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5.842 5.951 11.666 90 90 90 Pbca |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co .0136 .1657 .3841 .0035 .0041 .0028 .0000 -.0003 .0001 |
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Sb .1180 .0500 .1800 .0039 .0040 .0032 -.0002 .0003 -.0002 |
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S -.1333 .3095 .0659 .0045 .0048 .0023 -.0007 .0001 .0001 |
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Kesterite |
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Hall S R, Szymanski J T, Stewart J M |
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The Canadian Mineralogist 16 (1978) 131-137 |
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Kesterite, Cu2(Zn,Fe)SnS4, and stannite, Cu2(Fe,Zn)SnS4, |
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structurally similar but distinct minerals |
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_database_code_amcsd 0005151 |
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5.427 5.427 10.871 90 90 90 I-4 |
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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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Cu 0 0 0 .0184 .0184 .0192 0 0 0 |
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Sn .5 .5 0 .0085 .0085 .0077 0 0 0 |
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Cu 0 .5 .25 .0171 .0171 .0148 0 0 0 |
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Zn .5 0 .25 .71 .0146 .0146 .0153 0 0 0 |
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Fe .5 0 .25 .28 .0146 .0146 .0153 0 0 0 |
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Cd .5 0 .25 .01 .0146 .0146 .0153 0 0 0 |
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S .7560 .7566 .8722 .0108 .0106 .0107 -.0004 .0004 .0005 |
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Stannite |
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Hall S R, Szymanski J T, Stewart J M |
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The Canadian Mineralogist 16 (1978) 131-137 |
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Kesterite, Cu2(Zn,Fe)SnS4, and stannite, Cu2(Fe,Zn)SnS4, |
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structurally similar but distinct minerals |
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_database_code_amcsd 0005152 |
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5.449 5.449 10.757 90 90 90 I-42m |
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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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Fe 0 0 0 .80 .0105 .0105 .0139 0 0 0 |
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Zn 0 0 0 .18 .0105 .0105 .0139 0 0 0 |
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Cd 0 0 0 .02 .0105 .0105 .0139 0 0 0 |
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Sn .5 .5 0 .0095 .0095 .0107 0 0 0 |
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Cu 0 .5 .25 .0190 .0190 .0209 0 0 0 |
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S .7551 .7551 .8702 .0118 .0118 .0117 -.0004 .0003 .0003 |
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Chalcopyrite |
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Hall S R, Stewart J M |
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Acta Crystallographica B29 (1973) 579-585 |
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The crystal structure refinement of chalcopyrite, CuFeS2 |
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_database_code_amcsd 0009476 |
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5.289 5.289 10.423 90 90 90 I-42d |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cu 0 0 0 .0184 .0184 .0197 0 0 0 |
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Fe 0 0 .5 .0117 .0117 .0118 0 0 0 |
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S .2574 .25 .125 .0113 .0132 .0136 0 0 .0014 |
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Braggite |
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Childs J D, Hall S R |
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Acta Crystallographica B29 (1973) 1446-1451 |
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The crystal structure of braggite, (Pt,Pd,Ni)S |
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Locality: Potgietersrust district, Transvaal, South Africa |
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_database_code_amcsd 0009481 |
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6.380 6.380 6.570 90 90 90 P4_2/m |
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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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Pd 0 .5 .5 .0030 .0026 .0031 -.0008 0 0 |
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Pt1 0 0 .25 .8333 .0021 .0021 .0065 0 0 0 |
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Ni1 0 0 .25 .1667 .0021 .0021 .0065 0 0 0 |
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Pt2 .2572 .4667 0 .8333 .0045 .0032 .0042 -.0003 0 0 |
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Ni2 .2572 .4667 0 .1667 .0045 .0032 .0042 -.0003 0 0 |
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S .3121 .1903 .2267 .0052 .0048 .0045 -.0004 -.0011 .0010 |
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Mooihoekite |
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Hall S R, Rowland J F |
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Acta Crystallographica B29 (1973) 2365-2372 |
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The crystal structure of synthetic mooihoekite, Cu9Fe9S16 |
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Locality: synthetic |
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_database_code_amcsd 0009489 |
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10.585 10.585 5.383 90 90 90 P-42m |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CuM1 .2507 .2507 .4881 1.60 .021 .021 .019 .002 .002 .002 |
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FeM2 .2423 .5 0 1.02 .013 .013 .012 0 0 .006 |
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CuM3 .2583 0 0 1.31 .013 .018 .019 0 0 .003 |
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FeM4 .5 0 .5 .90 .013 .010 .011 0 0 0 |
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FeM5 0 0 .5 1.05 .015 .015 .011 0 0 0 |
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CuM6 .5 .5 .5 1.40 .019 .019 .015 0 0 0 |
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FeM7 0 0 0 .37 .003 .003 .008 0 0 0 |
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FeM8 .5 .5 0 1.20 .017 .017 .011 0 0 0 |
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S1 .1236 .3772 .2566 1.02 .010 .016 .012 -.002 .000 -.002 |
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S2 .1237 .1237 .7497 .87 .011 .011 .011 .001 -.001 -.001 |
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S3 .3733 .3733 .7645 1.01 .012 .012 .014 -.002 .000 .000 |
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Haycockite |
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Rowland J F, Hall S R |
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Acta Crystallographica B31 (1975) 2105-2112 |
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Haycockite, Cu4Fe5S8: a superstructure in the chalcopyrite series |
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Locality: Lydenburg District, Transvaal, South Africa |
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_database_code_amcsd 0009539 |
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10.705 10.734 31.630 90 90 90 P222 |
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atom x y z Biso |
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Cu1 .257 0 0 1.58 |
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Cu2 .257 .5 0 1.58 |
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Cu3 .25 0 .5 1.58 |
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Cu4 .248 .5 .5 1.58 |
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Cu5 -.005 .249 .164 1.87 |
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Cu6 .489 .25 .163 1.87 |
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Cu7 .002 .249 .336 1.87 |
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Cu8 .498 .25 .336 1.87 |
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Cu9 .252 .245 .086 1.68 |
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Cu10 .246 .748 .086 1.68 |
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Cu11 .249 .251 .414 1.68 |
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Cu12 .251 .751 .415 1.68 |
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Cu13 0 0 .25 1.52 |
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Cu14 .5 0 .25 1.52 |
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Cu15 0 .5 .25 1.52 |
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Cu16 .5 .5 .25 1.52 |
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Fe1 0 .255 0 .89 |
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Fe2 .5 .259 0 .89 |
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Fe3 0 .247 .5 .89 |
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Fe4 .5 .252 .5 .89 |
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Fe5 .251 -.001 .165 .73 |
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Fe6 .248 .488 .166 .73 |
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Fe7 .251 -.002 .335 .73 |
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Fe8 .249 .499 .334 .73 |
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Fe9 0 0 .086 .87 |
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Fe10 .5 0 .086 .87 |
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Fe11 0 .5 .086 .87 |
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Fe12 .5 .5 .086 .87 |
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Fe13 0 0 .414 .87 |
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Fe14 .5 0 .414 .87 |
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Fe15 0 .5 .414 .87 |
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Fe16 .5 .5 .414 .87 |
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Fe17 .251 .249 .25 .71 |
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Fe18 .25 .75 .25 .71 |
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Fe19 .251 -.001 .25 .81 |
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Fe20 .249 .5 .25 .81 |
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Fe21 0 0 0 1.24 |
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Fe22 .5 .5 0 1.24 |
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Fe23 .5 0 .5 1.24 |
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Fe24 0 .5 .5 1.24 |
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S1 .119 .127 .042 1.00 |
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S2 .38 .87 .042 1.00 |
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S3 .123 .628 .042 1.00 |
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S4 .379 .373 .042 1.00 |
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S5 .124 .869 .458 1.00 |
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S6 .375 .132 .458 1.00 |
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S7 .126 .369 .458 1.00 |
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S8 .376 .63 .458 1.00 |
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S9 .128 .876 .125 1.00 |
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S10 .371 .124 .125 1.16 |
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S11 .129 .376 .125 1.16 |
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S12 .373 .623 .125 1.16 |
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S13 .128 .122 .375 1.16 |
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S14 .374 .874 .375 1.16 |
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S15 .128 .624 .375 1.16 |
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S16 .372 .377 .375 1.16 |
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S17 .126 .122 .208 .87 |
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S18 .378 .876 .208 .87 |
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S19 .123 .623 .208 .87 |
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S20 .373 .38 .208 .87 |
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S21 .126 .875 .292 .87 |
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S22 .376 .124 .292 .87 |
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S23 .126 .377 .292 .87 |
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S24 .374 .625 .292 .87 |
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|
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