data_global _chemical_name_mineral 'Boleite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 38 _journal_year 2000 _journal_page_first 801 _journal_page_last 808 _publ_section_title ; Boleite: Resolution of the formula, KPb26Ag9Cu24Cl62(OH)48 ; _database_code_amcsd 0005684 _chemical_formula_sum 'K Pb26 Ag9 Cu24 Cl62 O48 H48' _cell_length_a 15.288 _cell_length_b 15.288 _cell_length_c 15.288 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3573.156 _exptl_crystal_density_diffrn 5.083 _symmetry_space_group_name_H-M 'P m -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'z,-x,y' '-y,z,-x' 'x,-y,z' '-z,x,-y' 'y,-z,x' '-x,y,-z' 'x,-z,-y' '-z,y,x' 'y,-x,-z' '-x,z,y' 'z,-y,-x' '-y,x,z' 'x,z,y' '-z,-y,-x' 'y,x,z' '-x,-z,-y' 'z,y,x' '-y,-x,-z' 'z,x,-y' '-y,-z,x' 'x,y,-z' '-z,-x,y' 'y,z,-x' '-x,-y,z' '-z,x,y' 'y,-z,-x' '-x,y,z' 'z,-x,-y' '-y,z,x' 'x,-y,-z' '-x,z,-y' 'z,-y,x' '-y,x,-z' 'x,-z,y' '-z,y,-x' 'y,-x,z' '-x,-z,y' 'z,y,-x' '-y,-x,z' 'x,z,-y' '-z,-y,x' 'y,x,-z' '-z,-x,-y' 'y,z,x' '-x,-y,-z' 'z,x,y' '-y,-z,-x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv K 0.50000 0.50000 0.50000 0.04780 Pb(1) 0.22633 0.50000 0.50000 0.02120 Pb(2) 0.30301 0.30301 0.30301 0.01730 Pb(3) 0.27356 0.50000 0.00000 0.02340 Ag(1) 0.00000 0.15730 0.00000 0.03260 Ag(2) 0.00000 0.50000 0.00000 0.03930 Cu 0.25567 0.25567 0.09458 0.01270 Cl(1) 0.12220 0.12220 0.12220 0.02970 Cl(2) 0.38480 0.38480 0.12100 0.02150 Cl(3) 0.00000 0.32960 0.00000 0.02340 Cl(4) 0.13160 0.50000 0.13160 0.01980 Cl(5) 0.33060 0.50000 0.33060 0.03260 O(1) 0.00000 0.33020 0.21040 0.01410 O(2) 0.18800 0.18800 0.31190 0.01760 H(1) 0.00000 0.33900 0.14700 0.02720 H(2) 0.16200 0.16200 0.36400 0.05110 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 K 0.04780 0.04780 0.04780 0.00000 0.00000 0.00000 Pb(1) 0.01970 0.02190 0.02190 0.00000 0.00000 0.00000 Pb(2) 0.01730 0.01730 0.01730 -0.00230 -0.00230 -0.00230 Pb(3) 0.01820 0.03450 0.01740 0.00000 0.00000 0.00000 Ag(1) 0.03080 0.03620 0.03080 0.00000 0.00000 0.00000 Ag(2) 0.04570 0.02650 0.04570 0.00000 0.00000 0.00000 Cu 0.01420 0.01420 0.00970 0.00300 0.00100 0.00100 Cl(1) 0.02970 0.02970 0.02970 -0.00580 -0.00580 -0.00580 Cl(2) 0.02090 0.02090 0.02270 -0.00340 -0.00330 -0.00330 Cl(3) 0.02430 0.02180 0.02430 0.00000 0.00000 0.00000 Cl(4) 0.02250 0.01430 0.02250 0.00000 0.00620 0.00000 Cl(5) 0.03900 0.01990 0.03900 0.00000 0.01950 0.00000 O(1) 0.01490 0.01460 0.01270 0.00000 0.00000 0.00360 O(2) 0.01740 0.01740 0.01810 0.00320 0.00460 0.00460