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 0019199 _chemical_compound_source 'Olympic Dam, Roxby Downs, Australia' _chemical_formula_sum 'Cu29 S16' _cell_length_a 13.4090 _cell_length_b 13.4051 _cell_length_c 15.4852 _cell_angle_alpha 90.022 _cell_angle_beta 90.021 _cell_angle_gamma 90.020 _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 0.03280 0.14740 0.37390 0.02130 Cu2 0.02250 -0.43680 0.88170 0.02620 Cu3 0.03320 0.31170 0.96680 0.02800 Cu4 0.03770 -0.67350 0.49320 0.02740 Cu5 0.03980 0.32030 0.26120 0.02040 Cu6 0.03060 0.32110 0.77030 0.01750 Cu7 0.03380 0.13770 0.87730 0.01950 Cu8 0.02420 -0.42950 0.36450 0.03100 Cu9 0.04670 0.10380 0.12970 0.01800 Cu10 0.03940 -0.89310 0.62410 0.01940 Cu11 0.14060 -0.25650 0.62290 0.02800 Cu12 0.10670 0.99370 0.99900 0.02800 Cu13 0.11800 -0.50590 0.73650 0.03400 Cu14 0.13190 -0.50780 0.01000 0.03600 Cu15 0.14440 -0.25480 0.12850 0.02500 Cu16 0.12880 -0.00480 0.25090 0.01950 Cu17 0.11120 0.99460 0.75190 0.01900 Cu18 0.11960 -0.25430 0.87220 0.02100 Cu19 0.10550 -0.00520 0.50100 0.03200 Cu20 0.21530 0.30530 0.71390 0.03400 Cu21 0.22310 -0.62030 0.47460 0.02580 Cu22 0.21390 -0.19570 0.46650 0.03900 Cu23 0.21140 -0.44690 0.16680 0.02900 Cu24 0.21900 -0.89860 0.37720 0.04600 Cu25 0.21200 -0.19300 0.28390 0.03100 Cu26 0.22190 0.30660 0.03590 0.04100 Cu27 0.23490 0.37450 0.29120 0.03290 Cu28 0.21760 -0.43980 0.37970 0.03600 Cu29 0.20900 0.55290 0.57970 0.03700 Cu30 0.29340 0.69410 0.96880 0.03400 Cu31 0.28530 -0.57750 0.87850 0.04500 Cu32 0.29040 -0.30620 0.78230 0.03700 Cu33 0.28620 -0.79830 0.20860 0.03200 Cu34 0.28040 -0.80190 0.53860 0.03100 Cu35 0.29490 -0.05350 0.08560 0.02600 Cu36 0.26930 0.12780 -0.03830 0.04800 Cu37 0.27350 0.87950 0.22520 0.03900 Cu38 0.29060 -0.05260 -0.33230 0.03500 Cu39 0.28600 -0.05750 -0.12870 0.07400 Cu40 0.36740 -0.23990 0.62820 0.01500 Cu41 0.37030 -0.23960 0.12260 0.02400 Cu42 0.38360 -0.24420 0.37450 0.03000 Cu43 0.37380 -0.49940 0.00600 0.02900 Cu44 0.39200 -0.49490 0.25110 0.02800 Cu45 0.38870 0.50420 0.50090 0.02800 Cu46 0.38560 0.50430 0.75130 0.02500 Cu47 0.37360 0.00910 0.50790 0.02600 Cu48 0.36720 0.00910 0.23970 0.02360 Cu49 0.46510 -0.81560 0.96960 0.03030 Cu50 0.47060 0.18600 0.28270 0.02880 Cu51 0.45620 0.17930 0.75020 0.03000 Cu52 0.46790 -0.80640 0.45900 0.01560 Cu53 0.46810 -0.08720 0.86460 0.01080 Cu54 0.47110 -0.07610 0.36600 0.02530 Cu55 0.46300 0.38030 0.37370 0.02580 Cu56 0.45100 -0.63070 0.62900 0.03220 Cu57 0.46620 0.37460 0.86860 0.03600 Cu58 0.45980 -0.63040 0.12170 0.03200 S1 0.12170 0.16690 0.00750 0.01700 S2 0.37180 0.58730 0.62770 0.00800 S3 0.12080 0.41830 0.87450 0.00300 S4 0.36110 0.10120 0.11700 0.00140 S5 0.12260 0.90730 0.87170 0.01000 S6 0.38710 0.07830 0.37440 0.02400 S7 0.37300 -0.41110 0.12830 0.00500 S8 0.12520 -0.09320 0.37290 0.00800 S9 0.36110 0.10130 0.62680 0.00670 S10 0.37250 -0.16220 0.25180 0.00800 S11 0.37160 0.58230 0.86890 0.02000 S12 0.14160 -0.58870 0.13800 0.02300 S13 0.11340 0.17030 0.74370 0.01000 S14 0.39830 0.08010 0.87310 0.02400 S15 0.36720 -0.16270 0.75940 0.00500 S16 0.38320 0.58190 0.36850 0.01900 S17 0.13840 0.41260 0.60980 0.02100 S18 0.36930 0.15730 0.00660 0.01700 S19 0.38330 0.33800 0.49530 0.01600 S20 0.38180 0.33690 0.99350 0.01800 S21 0.12390 0.17130 0.24640 0.00600 S22 0.37310 0.84460 0.49870 0.01100 S23 0.13220 -0.33780 0.25820 0.01300 S24 0.12410 0.16450 0.50330 0.02700 S25 0.38450 0.33100 0.25250 0.00800 S26 0.13110 -0.09280 -0.37100 0.02400 S27 0.36930 0.33480 0.75500 0.00500 S28 0.12940 0.65390 0.49850 0.02500 S29 0.11360 -0.58360 0.37400 0.00800 S30 0.12810 0.66210 0.74850 0.02200 S31 0.13620 0.90780 0.12930 0.02000 S32 0.13160 -0.34100 0.00420 0.01600