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Ixiolite |
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Nickel E H, Rowland J F, McAdam R C |
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American Mineralogist 48 (1963) 961-979 |
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Ixiolite - a columbite substructure |
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sample M-6591, note that the coordinates have been put into a standard setting |
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_database_code_amcsd 0000125 |
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5.731 4.742 5.152 90 90 90 Pcan |
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atom x y z occ |
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Ta .333 0 -.25 .438 |
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Fe .333 0 -.25 .177 |
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Sn .333 0 -.25 .128 |
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Nb .333 0 -.25 .124 |
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Mn .333 0 -.25 .120 |
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Zr .333 0 -.25 .006 |
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Ti .333 0 -.25 .006 |
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W .333 0 -.25 .001 |
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O .092 .25 -.079 |
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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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| Download AMC data (View Text File)
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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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| Download AMC data (View Text File)
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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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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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