data_global _chemical_name_mineral 'Pearceite' loop_ _publ_author_name 'Bindi L' 'Evain M' 'Menchetti S' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 62 _journal_year 2006 _journal_page_first 212 _journal_page_last 219 _publ_section_title ; Temperature dependence of the silver distribution in the crystal structure of natural pearceite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 120 K ; _database_code_amcsd 0009934 _chemical_compound_source 'Clara mine, Black Forest, Germany' _chemical_formula_sum '(As1.179 Sb.821) Ag13.646 Cu2.966 S11' _cell_length_a 7.3721 _cell_length_b 7.3721 _cell_length_c 11.8104 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 555.876 _exptl_crystal_density_diffrn 6.576 _symmetry_space_group_name_H-M 'P -3 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,-x+y,-z' '-x,-x+y,-z' '-x+y,-x,z' '-x+y,y,z' '-x,-y,-z' 'y,x,-z' '-y,x-y,z' 'x,x-y,z' 'x-y,x,-z' 'x-y,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv As 0.33333 0.66667 0.40833 0.58960 0.01518 Sb 0.33333 0.66667 0.40833 0.41040 0.01518 Ag1 0.29992 0.14996 0.38548 0.67240 0.03610 Cu1 0.29992 0.14996 0.38548 0.32760 0.03610 Ag2 0.35670 0.22600 0.12401 0.32400 0.26300 Ag3 0.28570 0.37450 0.11600 0.37600 0.06740 Ag4 0.45380 -0.09200 0.11370 0.10100 0.08300 Cu2 0.00000 0.00000 0.00000 1.00000 0.01910 S1 0.00000 0.00000 0.18297 1.00000 0.01920 S2 0.01678 0.50839 0.31254 1.00000 0.01910 S3 0.66667 0.33333 0.02060 1.00000 0.03460 S4 0.08530 0.00000 0.50000 0.16667 0.01790 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 As 0.01564 0.01564 0.01420 0.00782 0.00000 0.00000 Sb 0.01564 0.01564 0.01420 0.00782 0.00000 0.00000 Ag1 0.04930 0.02740 0.03870 0.02470 -0.01560 -0.00780 Cu1 0.04930 0.02740 0.03870 0.02470 -0.01560 -0.00780 Ag2 0.02240 0.50000 0.02300 -0.05500 0.00210 -0.00300 Ag3 0.10600 0.03150 0.03100 0.00920 -0.02490 -0.00070 Ag4 0.10500 0.13000 0.02100 0.06500 -0.01000 -0.02000 Cu2 0.02430 0.02430 0.00860 0.01216 0.00000 0.00000 S1 0.02410 0.02410 0.00950 0.01200 0.00000 0.00000 S2 0.01590 0.01860 0.02190 0.00796 0.00320 0.00161 S3 0.03780 0.03780 0.02820 0.01890 0.00000 0.00000 S4 0.01380 0.02900 0.01620 0.01440 -0.00180 -0.00350