data_global _chemical_name_mineral 'Sanguite' loop_ _publ_author_name 'Willett R D' 'Dwiggins C' 'Kruth R F' 'Rundle R E' _journal_name_full 'Journal of Chemical Physics' _journal_volume 38 _journal_year 1963 _journal_page_first 2429 _journal_page_last 2436 _publ_section_title ; Crystal strucutres of KCuCl3 and NH4CuCl3 ; _database_code_amcsd 0019972 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K Cu Cl3' _cell_length_a 4.029 _cell_length_b 13.785 _cell_length_c 8.736 _cell_angle_alpha 90. _cell_angle_beta 97.33 _cell_angle_gamma 90. _cell_volume 481.230 _exptl_crystal_density_diffrn 2.885 _symmetry_space_group_name_H-M 'P 21/c' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.78250 0.17081 0.55692 Cu 0.24080 0.04976 0.15750 Cl1 0.27540 0.19875 0.26300 Cl2 0.67820 -0.00745 0.32171 Cl3 -0.17970 0.09875 -0.03369 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 0.01456 0.02724 0.03526 -0.00198 -0.00058 -0.00236 Cu 0.01100 0.01771 0.02286 0.00237 -0.00310 -0.00230 Cl1 0.01578 0.01974 0.02830 0.00310 -0.00461 0.00381 Cl2 0.01068 0.02349 0.02236 0.00243 0.00168 0.00091 Cl3 0.01658 0.02070 0.02259 0.00240 -0.00004 -0.00218