data_global _chemical_name_mineral 'Thorikosite' loop_ _publ_author_name 'Rouse R C' 'Dunn P J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 57 _journal_year 1985 _journal_page_first 389 _journal_page_last 395 _publ_section_title ; The structure of thorisokite, a naturally occurring member of the bismuth oxyhalide group ; _database_code_amcsd 0013547 _chemical_formula_sum '(Pb1.5 Sb.3 As.2) O2 Cl H.5' _cell_length_a 3.919 _cell_length_b 3.919 _cell_length_c 12.854 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 197.419 _exptl_crystal_density_diffrn 7.238 _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 Pb 0.00000 0.00000 0.14750 0.75000 0.03673 Sb 0.00000 0.00000 0.14750 0.15000 0.03673 As 0.00000 0.00000 0.14750 0.10000 0.03673 O 0.00000 0.50000 0.25000 0.75000 0.05573 O-H 0.00000 0.50000 0.25000 0.25000 0.05573 Cl 0.00000 0.00000 0.50000 1.00000 0.06586 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 Pb 0.03346 0.03346 0.04353 0.00000 0.00000 0.00000 Sb 0.03346 0.03346 0.04353 0.00000 0.00000 0.00000 As 0.03346 0.03346 0.04353 0.00000 0.00000 0.00000 O 0.07003 0.07003 0.02511 0.00000 0.00000 0.00000 O-H 0.07003 0.07003 0.02511 0.00000 0.00000 0.00000 Cl 0.03890 0.03890 0.11719 0.00000 0.00000 0.00000