data_global _chemical_name_mineral 'Roxbyite' loop_ _publ_author_name 'Mumme W G' 'Gable R W' 'Petricek V' _journal_name_full 'The Canadian Mineralogist' _journal_volume 50 _journal_year 2012 _journal_page_first 423 _journal_page_last 430 _publ_section_title ; The crystal structure of roxbyite, Cu58S32 ; _database_code_amcsd 19199 _chemical_compound_source 'Olympic Dam, Roxby Downs, Australia' _chemical_formula_sum 'Cu29 S16' _cell_length_a 13.409 _cell_length_b 13.4051 _cell_length_c 15.4852 _cell_angle_alpha 90.022 _cell_angle_beta 90.021 _cell_angle_gamma 90.02 _cell_volume 2783.448 _exptl_crystal_density_diffrn 5.622 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 0.0328 0.1474 0.3739 0.0213 Cu2 0.0225 -0.4368 0.8817 0.0262 Cu3 0.0332 0.3117 0.9668 0.028 Cu4 0.0377 -0.6735 0.4932 0.0274 Cu5 0.0398 0.3203 0.2612 0.0204 Cu6 0.0306 0.3211 0.7703 0.0175 Cu7 0.0338 0.1377 0.8773 0.0195 Cu8 0.0242 -0.4295 0.3645 0.031 Cu9 0.0467 0.1038 0.1297 0.018 Cu10 0.0394 -0.8931 0.6241 0.0194 Cu11 0.1406 -0.2565 0.6229 0.028 Cu12 0.1067 0.9937 0.999 0.028 Cu13 0.118 -0.5059 0.7365 0.034 Cu14 0.1319 -0.5078 0.01 0.036 Cu15 0.1444 -0.2548 0.1285 0.025 Cu16 0.1288 -0.0048 0.2509 0.0195 Cu17 0.1112 0.9946 0.7519 0.019 Cu18 0.1196 -0.2543 0.8722 0.021 Cu19 0.1055 -0.0052 0.501 0.032 Cu20 0.2153 0.3053 0.7139 0.034 Cu21 0.2231 -0.6203 0.4746 0.0258 Cu22 0.2139 -0.1957 0.4665 0.039 Cu23 0.2114 -0.4469 0.1668 0.029 Cu24 0.219 -0.8986 0.3772 0.046 Cu25 0.212 -0.193 0.2839 0.031 Cu26 0.2219 0.3066 0.0359 0.041 Cu27 0.2349 0.3745 0.2912 0.0329 Cu28 0.2176 -0.4398 0.3797 0.036 Cu29 0.209 0.5529 0.5797 0.037 Cu30 0.2934 0.6941 0.9688 0.034 Cu31 0.2853 -0.5775 0.8785 0.045 Cu32 0.2904 -0.3062 0.7823 0.037 Cu33 0.2862 -0.7983 0.2086 0.032 Cu34 0.2804 -0.8019 0.5386 0.031 Cu35 0.2949 -0.0535 0.0856 0.026 Cu36 0.2693 0.1278 -0.0383 0.048 Cu37 0.2735 0.8795 0.2252 0.039 Cu38 0.2906 -0.0526 -0.3323 0.035 Cu39 0.286 -0.0575 -0.1287 0.074 Cu40 0.3674 -0.2399 0.6282 0.015 Cu41 0.3703 -0.2396 0.1226 0.024 Cu42 0.3836 -0.2442 0.3745 0.03 Cu43 0.3738 -0.4994 0.006 0.029 Cu44 0.392 -0.4949 0.2511 0.028 Cu45 0.3887 0.5042 0.5009 0.028 Cu46 0.3856 0.5043 0.7513 0.025 Cu47 0.3736 0.0091 0.5079 0.026 Cu48 0.3672 0.0091 0.2397 0.0236 Cu49 0.4651 -0.8156 0.9696 0.0303 Cu50 0.4706 0.186 0.2827 0.0288 Cu51 0.4562 0.1793 0.7502 0.03 Cu52 0.4679 -0.8064 0.459 0.0156 Cu53 0.4681 -0.0872 0.8646 0.0108 Cu54 0.4711 -0.0761 0.366 0.0253 Cu55 0.463 0.3803 0.3737 0.0258 Cu56 0.451 -0.6307 0.629 0.0322 Cu57 0.4662 0.3746 0.8686 0.036 Cu58 0.4598 -0.6304 0.1217 0.032 S1 0.1217 0.1669 0.0075 0.017 S2 0.3718 0.5873 0.6277 0.008 S3 0.1208 0.4183 0.8745 0.003 S4 0.3611 0.1012 0.117 0.0014 S5 0.1226 0.9073 0.8717 0.01 S6 0.3871 0.0783 0.3744 0.024 S7 0.373 -0.4111 0.1283 0.005 S8 0.1252 -0.0932 0.3729 0.008 S9 0.3611 0.1013 0.6268 0.0067 S10 0.3725 -0.1622 0.2518 0.008 S11 0.3716 0.5823 0.8689 0.02 S12 0.1416 -0.5887 0.138 0.023 S13 0.1134 0.1703 0.7437 0.01 S14 0.3983 0.0801 0.8731 0.024 S15 0.3672 -0.1627 0.7594 0.005 S16 0.3832 0.5819 0.3685 0.019 S17 0.1384 0.4126 0.6098 0.021 S18 0.3693 0.1573 0.0066 0.017 S19 0.3833 0.338 0.4953 0.016 S20 0.3818 0.3369 0.9935 0.018 S21 0.1239 0.1713 0.2464 0.006 S22 0.3731 0.8446 0.4987 0.011 S23 0.1322 -0.3378 0.2582 0.013 S24 0.1241 0.1645 0.5033 0.027 S25 0.3845 0.331 0.2525 0.008 S26 0.1311 -0.0928 -0.371 0.024 S27 0.3693 0.3348 0.755 0.005 S28 0.1294 0.6539 0.4985 0.025 S29 0.1136 -0.5836 0.374 0.008 S30 0.1281 0.6621 0.7485 0.022 S31 0.1362 0.9078 0.1293 0.02 S32 0.1316 -0.341 0.0042 0.016