data_global _chemical_name_mineral 'Choloalite' loop_ _publ_author_name 'Lam A E' 'Groat L A' 'Grice J D' 'Ercit T S' _journal_name_full 'The Canadian Mineralogist' _journal_volume 37 _journal_year 1999 _journal_page_first 721 _journal_page_last 729 _publ_section_title ; The crystal structure of choloalite ; _database_code_amcsd 0005603 _chemical_formula_sum 'Te6 (Cu2.79 Sb.21) (Pb2.7 Ca.3) O18 Cl.92' _cell_length_a 12.520 _cell_length_b 12.520 _cell_length_c 12.520 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1962.515 _exptl_crystal_density_diffrn 6.297 _symmetry_space_group_name_H-M 'P 41 3 2' loop_ _space_group_symop_operation_xyz 'x,y,z' '-z,1/2+x,1/2-y' '-y,1/2+z,1/2-x' '-x,1/2+y,1/2-z' '1/4-x,3/4+z,1/4+y' '1/4-z,3/4+y,1/4+x' '1/4-y,3/4+x,1/4+z' '3/4-x,3/4-z,3/4-y' '3/4-z,3/4-y,3/4-x' '3/4-y,3/4-x,3/4-z' '1/2-z,-x,1/2+y' '1/2-y,-z,1/2+x' '1/2-x,-y,1/2+z' '1/2+z,1/2-x,-y' '1/2+y,1/2-z,-x' '1/2+x,1/2-y,-z' '1/4+x,1/4-z,3/4+y' '1/4+z,1/4-y,3/4+x' '1/4+y,1/4-x,3/4+z' '3/4+x,1/4+z,1/4-y' '3/4+z,1/4+y,1/4-x' '3/4+y,1/4+x,1/4-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_occupancy _atom_site_U_iso_or_equiv Te 0.08120 0.44060 0.34010 1.00000 0.02240 Cu 0.12500 0.23210 -0.51790 0.93000 0.01970 Sb 0.12500 0.23210 -0.51790 0.07000 0.01970 Pb1 0.19270 0.19270 0.19270 0.90000 0.03780 Ca1 0.19270 0.19270 0.19270 0.10000 0.03780 Pb2 0.37500 0.37500 0.37500 0.90000 0.02650 Ca2 0.37500 0.37500 0.37500 0.10000 0.02650 O1 0.02610 0.12050 0.26820 1.00000 0.04130 O2 0.17590 0.32740 0.37380 1.00000 0.02320 O3 0.18570 0.52000 0.26130 1.00000 0.02480 Cl 0.87500 0.87500 0.87500 0.92000 0.05480 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 Te 0.02040 0.02650 0.02010 0.00340 0.00470 -0.00050 Cu 0.01930 0.01990 0.01990 -0.00110 0.00110 0.00910 Sb 0.01930 0.01990 0.01990 -0.00110 0.00110 0.00910 Pb1 0.03780 0.03780 0.03780 -0.00730 -0.00730 -0.00730 Ca1 0.03780 0.03780 0.03780 -0.00730 -0.00730 -0.00730 Pb2 0.02650 0.02650 0.02650 -0.00760 -0.00760 -0.00760 Ca2 0.02650 0.02650 0.02650 -0.00760 -0.00760 -0.00760 Cl 0.05480 0.05480 0.05480 0.00240 0.00240 0.00240