data_global _chemical_name_mineral 'Pekoite' loop_ _publ_author_name 'Mumme W G' 'Watts J A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 14 _journal_year 1976 _journal_page_first 322 _journal_page_last 333 _publ_section_title ; Pekoite, CuPbBi11S18, a new member of the bismuthinite-alkinite mineral series: its crystal structure and relationship with naturally- and synthetically-formed members Note: x-coordinate of S18 changed in order to generate reported bond lengths. ; _database_code_amcsd 0005123 _chemical_formula_sum 'Bi11.3 Pb.7 Cu.7 (S14.94 Se3.06)' _cell_length_a 11.472 _cell_length_b 33.744 _cell_length_c 4.016 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1554.638 _exptl_crystal_density_diffrn 6.989 _symmetry_space_group_name_H-M 'P 21 a m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,-y,z' 'x,y,-z' '1/2+x,-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 BiM1 0.46850 0.97520 0.50000 1.00000 0.01026 BiM2 0.33680 0.07100 0.00000 1.00000 0.02432 BiM3 0.01910 0.14080 0.00000 1.00000 0.01976 BiM4 0.48910 0.30770 0.50000 1.00000 0.05066 BiM5 0.34300 0.40600 0.00000 1.00000 0.07472 BiM6 0.15820 0.23890 0.50000 1.00000 0.01900 BiM7 0.15350 0.90490 0.50000 1.00000 0.00304 BiM8 0.02550 0.80820 0.00000 1.00000 0.03546 BiM9 0.48680 0.64110 0.50000 1.00000 0.02204 BiM10 0.17180 0.57170 0.50000 1.00000 0.02444 BiM11 0.00980 0.47480 0.00000 1.00000 0.01520 BiM12 0.33260 0.75210 0.00000 0.30000 0.03800 PbM12 0.33260 0.75210 0.00000 0.70000 0.03800 Cu 0.24550 0.65250 0.00000 0.70000 0.06333 S1 0.27540 0.01790 0.50000 0.83000 0.01330 Se1 0.27540 0.01790 0.50000 0.17000 0.01330 S2 0.11500 0.10180 0.50000 0.83000 0.02723 Se2 0.11500 0.10180 0.50000 0.17000 0.02723 S3 0.05000 0.29580 0.00000 0.83000 0.02090 Se3 0.05000 0.29580 0.00000 0.17000 0.02090 S4 0.04540 0.96000 0.00000 0.83000 0.02533 Se4 0.04540 0.96000 0.00000 0.17000 0.02533 S5 0.45460 0.12910 0.50000 0.83000 0.01710 Se5 0.45460 0.12910 0.50000 0.17000 0.01710 S6 0.37000 0.93700 0.00000 0.83000 0.02280 Se6 0.37000 0.93700 0.00000 0.17000 0.02280 S7 0.28540 0.35150 0.50000 0.83000 0.02723 Se7 0.28540 0.35150 0.50000 0.17000 0.02723 S8 0.37050 0.26840 0.00000 0.83000 0.01203 Se8 0.37050 0.26840 0.00000 0.17000 0.01203 S9 0.22000 0.18490 0.00000 0.83000 0.01343 Se9 0.22000 0.18490 0.00000 0.17000 0.01343 S10 0.20560 0.51790 0.00000 0.83000 0.02343 Se10 0.20560 0.51790 0.00000 0.17000 0.02343 S11 0.37950 0.60180 0.00000 0.83000 0.02710 Se11 0.37950 0.60180 0.00000 0.17000 0.02710 S12 0.45490 0.79580 0.50000 0.83000 0.01824 Se12 0.45490 0.79580 0.50000 0.17000 0.01824 S13 0.45460 0.46240 0.50000 0.83000 0.02343 Se13 0.45460 0.46240 0.50000 0.17000 0.02343 S14 0.05500 0.62910 0.00000 0.83000 0.02090 Se14 0.05500 0.62910 0.00000 0.17000 0.02090 S15 0.12050 0.43510 0.50000 0.83000 0.01077 Se15 0.12050 0.43510 0.50000 0.17000 0.01077 S16 0.21460 0.85200 0.00000 0.83000 0.01330 Se16 0.21460 0.85200 0.00000 0.17000 0.01330 S17 0.12050 0.76840 0.50000 0.83000 0.01456 Se17 0.12050 0.76840 0.50000 0.17000 0.01456 S18 0.28540 0.68490 0.50000 0.83000 0.03242 Se18 0.28540 0.68490 0.50000 0.17000 0.03242