data_global _chemical_name_mineral 'Rinneite' loop_ _publ_author_name 'Figgis B N' 'Sobolev A N' 'Kucharski E S' 'Broughton V' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 56 _journal_year 2000 _journal_page_first e228 _journal_page_last e229 _publ_section_title ; Rinneite, K3Na[FeCl6], at 293, 84 and 9.5 K Sample: T = 9.5 K ; _database_code_amcsd 0010321 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K3 Na Fe Cl6' _cell_length_a 11.8930 _cell_length_b 11.8930 _cell_length_c 13.735 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1682.450 _exptl_crystal_density_diffrn 2.421 _symmetry_space_group_name_H-M 'R -3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' 'y,x,1/2-z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-x,-x+y,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' 'x-y,-y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.28953 0.33333 0.08333 Na 0.00000 0.00000 0.25000 Fe 0.00000 0.00000 0.00000 Cl 0.18095 0.02740 0.10799 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 0.00528 0.00514 0.00572 0.00257 -0.00023 -0.00047 Na 0.00724 0.00724 0.00520 0.00362 0.00000 0.00000 Fe 0.00347 0.00347 0.00360 0.00174 0.00000 0.00000 Cl 0.00461 0.00553 0.00517 0.00271 -0.00032 -0.00004