data_global _chemical_name_mineral 'Benjaminite' loop_ _publ_author_name 'Makovicky E' 'Mumme W G' _journal_name_full 'The Canadian Mineralogist' _journal_volume 17 _journal_year 1979 _journal_page_first 607 _journal_page_last 618 _publ_section_title ; The crystal structure of benjaminite Cu.5Pb.4Ag2.3Bi6.8S12 ; _database_code_amcsd 0005170 _chemical_formula_sum 'Ag2.3 Cu.5 Bi6.7 Pb.4 S12' _cell_length_a 13.299 _cell_length_b 4.070 _cell_length_c 20.209 _cell_angle_alpha 90 _cell_angle_beta 103.32 _cell_angle_gamma 90 _cell_volume 1064.425 _exptl_crystal_density_diffrn 6.701 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy AgMe1 0.00000 0.00000 0.00000 0.50000 CuMe1 0.00000 0.00000 0.00000 0.50000 BiMe2 0.75990 0.00000 0.09130 1.00000 BiMe3 0.00000 0.00000 0.50000 0.50000 AgMe4 0.69580 0.00000 0.40920 0.70000 BiMe4 0.69580 0.00000 0.40920 0.30000 PbMe4 0.69580 0.00000 0.40920 0.20000 BiMe5 0.38560 0.00000 0.31930 1.00000 BiMe6 0.07810 0.00000 0.22830 0.80000 AgMe6 0.07810 0.00000 0.22830 0.20000 S1 0.85940 0.50000 0.02790 1.00000 S2 0.61700 0.50000 0.10800 1.00000 S3 0.84610 0.50000 0.46330 1.00000 S4 0.53960 0.50000 0.36980 1.00000 S5 0.24070 0.50000 0.28320 1.00000 S6 0.93020 0.50000 0.19850 1.00000 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 AgMe1 0.00848 0.14300 0.04114 0.00000 -0.00129 0.00000 CuMe1 0.00848 0.14300 0.04114 0.00000 -0.00129 0.00000 BiMe2 0.01951 0.05824 0.01959 0.00000 -0.00387 0.00000 BiMe3 0.02121 0.05446 0.01959 0.00000 -0.00387 0.00000 AgMe4 0.02630 0.06344 0.02939 0.00000 0.00387 0.00000 BiMe4 0.02630 0.06344 0.02939 0.00000 0.00387 0.00000 PbMe4 0.02630 0.06344 0.02939 0.00000 0.00387 0.00000 BiMe5 0.01612 0.06621 0.02547 0.00000 0.00000 0.00000 BiMe6 0.02885 0.07544 0.02939 0.00000 0.00516 0.00000 AgMe6 0.02885 0.07544 0.02939 0.00000 0.00516 0.00000 S1 0.00255 0.01947 0.03722 0.00000 0.00645 0.00000 S2 0.03733 0.05362 0.00588 0.00000 0.01031 0.00000 S3 0.03818 0.03189 0.01763 0.00000 0.00129 0.00000 S4 0.01867 0.02719 0.02351 0.00000 -0.00645 0.00000 S5 0.03903 0.10255 0.02939 0.00000 -0.00902 0.00000 S6 0.00339 0.08300 0.02351 0.00000 -0.00774 0.00000