data_global _chemical_name_mineral 'Chalcocite' loop_ _publ_author_name 'Evans H T' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 150 _journal_year 1979 _journal_page_first 299 _journal_page_last 320 _publ_section_title ; The crystal structures of low chalocite and djurleite ; _database_code_amcsd 0010817 _chemical_compound_source 'Bristol Connecticut, USA' _chemical_formula_sum 'Cu2 S' _cell_length_a 15.246 _cell_length_b 11.884 _cell_length_c 13.494 _cell_angle_alpha 90 _cell_angle_beta 116.35 _cell_angle_gamma 90 _cell_volume 2190.865 _exptl_crystal_density_diffrn 5.790 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 0.86450 0.24960 0.29270 Cu2 0.61710 0.07400 0.67650 Cu3 0.61020 0.09160 0.16770 Cu4 0.36280 0.24000 0.07310 Cu5 0.12760 0.08490 0.94510 Cu6 0.10650 0.07830 0.44290 Cu7 0.93450 0.12330 0.99230 Cu8 0.94140 0.14120 0.50990 Cu9 0.76150 0.25040 0.41090 Cu10 0.44290 0.14770 0.93480 Cu11 0.42540 0.12290 0.43880 Cu12 0.25780 0.23570 0.85070 Cu13 0.82090 0.03580 0.68300 Cu14 0.78300 0.06240 0.16710 Cu15 0.02610 0.20450 0.77220 Cu16 0.50260 0.07950 0.28340 Cu17 0.30220 0.04340 0.62300 Cu18 0.30500 0.04310 0.13390 Cu19 0.52430 0.20820 0.75430 Cu20 0.99920 0.08560 0.21660 Cu21 0.62270 0.10320 0.95310 Cu22 0.70370 0.19440 0.56590 Cu23 0.20280 0.20690 0.13980 Cu24 0.13080 0.09660 0.67910 S1 0.95750 0.08290 0.84220 S2 0.94130 0.07680 0.34620 S3 0.79400 0.08240 0.50680 S4 0.79170 0.08170 0.00600 S5 0.44910 0.08830 0.61330 S6 0.44440 0.07260 0.09570 S7 0.29990 0.07810 0.78680 S8 0.28430 0.08320 0.28690 S9 0.69600 0.24810 0.72200 S10 0.54790 0.22370 0.41670 S11 0.19700 0.23840 0.47660 S12 0.04830 0.23240 0.13320 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.02500 0.01800 0.03000 -0.00300 0.01800 -0.00200 Cu2 0.03000 0.01800 0.03500 0.00800 0.02400 0.00600 Cu3 0.02000 0.02400 0.03300 -0.00100 0.01700 0.00000 Cu4 0.02400 0.01800 0.02500 -0.00100 0.01500 -0.00200 Cu5 0.03600 0.02000 0.03500 0.00600 0.01300 0.00000 Cu6 0.02100 0.02400 0.02700 0.00200 0.01200 0.00000 Cu7 0.03400 0.04100 0.02200 -0.00700 0.02000 -0.00500 Cu8 0.03100 0.02500 0.02700 -0.00500 0.01400 -0.00300 Cu9 0.04500 0.02400 0.03000 -0.00100 0.02900 0.00100 Cu10 0.02300 0.02600 0.03700 -0.00100 0.02000 0.00300 Cu11 0.03200 0.02200 0.02000 -0.00600 0.01500 -0.00100 Cu12 0.04100 0.02800 0.02200 0.00800 0.02100 -0.00400 Cu13 0.03200 0.02400 0.01900 0.00200 0.01400 0.00100 Cu14 0.03900 0.04300 0.02300 -0.00900 0.01900 0.00400 Cu15 0.10300 0.05900 0.10600 0.04800 0.10100 0.06000 Cu16 0.03700 0.02800 0.02000 -0.00300 0.01900 0.00100 Cu17 0.04300 0.05100 0.02300 -0.02100 0.02400 -0.01100 Cu18 0.03400 0.02700 0.02100 0.00700 0.02000 -0.00300 Cu19 0.09200 0.04800 0.02100 0.02700 0.01100 -0.01100 Cu20 0.05400 0.02600 0.02900 0.00200 0.03000 0.00200 Cu21 0.02500 0.01500 0.03400 0.00800 0.01500 0.00100 Cu22 0.03800 0.03600 0.02500 0.01900 0.02400 0.00900 Cu23 0.04000 0.03800 0.02000 0.01900 0.02200 0.00700 Cu24 0.03000 0.01700 0.03900 0.00400 0.01700 0.00500 S1 0.01800 0.02200 0.01700 0.00800 0.01000 -0.00200 S2 0.01600 0.01000 0.01700 0.00200 0.00800 0.00100 S3 0.01600 0.01100 0.00900 -0.00100 0.00900 -0.00100 S4 0.01300 0.01500 0.02600 -0.00400 0.01500 0.00100 S5 0.02000 0.01100 0.02000 -0.00300 0.01400 0.00300 S6 0.01500 0.02200 0.01000 -0.00100 0.00600 0.00200 S7 0.01800 0.01300 0.02300 0.00000 0.01700 -0.00100 S8 0.01500 0.01700 0.00900 0.00500 0.00900 -0.00300 S9 0.01400 0.02100 0.01100 0.00500 0.00400 0.00100 S10 0.01000 0.01300 0.01400 0.00400 0.00400 0.00100 S11 0.01400 0.01400 0.01400 -0.00100 0.00900 -0.00500 S12 0.01400 0.01600 0.01700 0.00000 0.00700 0.00200