data_global _amcsd_formula_title 'CsK2BiCl6' loop_ _publ_author_name 'Benachenhou F' 'Mairesse G' 'Nowogrocki G' 'Thomas D' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 65 _journal_year 1986 _journal_page_first 13 _journal_page_last 26 _publ_section_title ; Structural studies of Cs-K-Bi mixed chlorides relation to the crystal structures of A2BMX6, A3MX6 and A2MX6 _cod_database_code 1004083 ; _database_code_amcsd 0013585 _chemical_formula_sum 'Bi Cs K2 Cl6' _cell_length_a 25.653 _cell_length_b 7.799 _cell_length_c 12.874 _cell_angle_alpha 90 _cell_angle_beta 99.24 _cell_angle_gamma 90 _cell_volume 2542.251 _exptl_crystal_density_diffrn 3.307 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 Bi1 0.25000 0.25000 0.50000 Bi2 0.00000 0.77860 0.25000 Cs1 0.05120 0.73630 0.93070 K1 0.16220 0.81290 0.30040 K2 0.34320 0.19060 0.87560 Cl1 0.25030 0.39060 0.69390 Cl2 0.32750 0.46650 0.47080 Cl3 0.32670 0.02740 0.57710 Cl4 0.06430 0.54050 0.18450 Cl5 -0.05890 0.76530 0.06000 Cl6 0.06420 0.03100 0.19910 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 Bi1 0.02600 0.02900 0.02900 -0.00200 0.00600 0.00500 Bi2 0.02600 0.02200 0.02200 0.00000 0.00800 0.00000 Cs1 0.04200 0.05200 0.04300 0.00500 0.00800 0.01100 K1 0.03900 0.03600 0.07200 0.00500 0.00800 0.00400 K2 0.04500 0.03500 0.06300 0.01100 0.01800 -0.00300 Cl1 0.06200 0.04700 0.03400 -0.00900 0.01500 -0.00700 Cl2 0.05200 0.06300 0.07500 -0.00600 0.01000 0.02500 Cl3 0.05800 0.06200 0.08700 0.00500 0.00800 0.03500 Cl4 0.05500 0.04600 0.04300 0.00500 0.00800 -0.00800 Cl5 0.04200 0.06100 0.03100 0.00100 0.00200 -0.00100 Cl6 0.03900 0.03600 0.05600 -0.01100 0.01800 0.01300