#------------------------------------------------------------------------------ #$Date: 2020-08-22 08:06:20 +0300 (Sat, 22 Aug 2020) $ #$Revision: 255583 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108655.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108655 loop_ _publ_author_name 'King, Graham' _publ_section_title ; New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520620009695 _journal_volume 76 _journal_year 2020 _chemical_formula_sum 'F6 Ga K3' _chemical_formula_weight 301 _space_group_IT_number 225 _space_group_name_Hall '-F 4 2 3' _space_group_name_H-M_alt 'F m -3 m' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.6649(1) _cell_length_b 8.6649(1) _cell_length_c 8.6649(1) _cell_volume 650.565(13) _exptl_crystal_density_diffrn 3.073158 _pd_phase_name K3GaF6_delta _cod_data_source_file je5027sup1.cif _cod_data_source_block K3GaF6_Fm-3m _cod_original_cell_volume 650.57(3) _cod_database_code 2108655 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 z,x,y 3 y,z,x 4 x,y,-z 5 -z,x,y 6 y,-z,x 7 -z,x,-y 8 -y,-z,x 9 y,-z,-x 10 -x,y,-z 11 -z,-x,y 12 x,-y,-z 13 y,x,z 14 z,y,x 15 x,z,y 16 y,x,-z 17 -z,y,x 18 x,-z,y 19 -z,y,-x 20 -x,-z,y 21 x,-z,-y 22 -y,x,-z 23 -z,-y,x 24 y,-x,-z 25 -x,-y,-z 26 -z,-x,-y 27 -y,-z,-x 28 -x,-y,z 29 z,-x,-y 30 -y,z,-x 31 z,-x,y 32 y,z,-x 33 -y,z,x 34 x,-y,z 35 z,x,-y 36 -x,y,z 37 -y,-x,-z 38 -z,-y,-x 39 -x,-z,-y 40 -y,-x,z 41 z,-y,-x 42 -x,z,-y 43 z,-y,x 44 x,z,-y 45 -x,z,y 46 y,-x,z 47 z,y,-x 48 -y,x,z 49 x,1/2+y,1/2+z 50 z,1/2+x,1/2+y 51 y,1/2+z,1/2+x 52 x,1/2+y,1/2-z 53 -z,1/2+x,1/2+y 54 y,1/2-z,1/2+x 55 -z,1/2+x,1/2-y 56 -y,1/2-z,1/2+x 57 y,1/2-z,1/2-x 58 -x,1/2+y,1/2-z 59 -z,1/2-x,1/2+y 60 x,1/2-y,1/2-z 61 y,1/2+x,1/2+z 62 z,1/2+y,1/2+x 63 x,1/2+z,1/2+y 64 y,1/2+x,1/2-z 65 -z,1/2+y,1/2+x 66 x,1/2-z,1/2+y 67 -z,1/2+y,1/2-x 68 -x,1/2-z,1/2+y 69 x,1/2-z,1/2-y 70 -y,1/2+x,1/2-z 71 -z,1/2-y,1/2+x 72 y,1/2-x,1/2-z 73 -x,1/2-y,1/2-z 74 -z,1/2-x,1/2-y 75 -y,1/2-z,1/2-x 76 -x,1/2-y,1/2+z 77 z,1/2-x,1/2-y 78 -y,1/2+z,1/2-x 79 z,1/2-x,1/2+y 80 y,1/2+z,1/2-x 81 -y,1/2+z,1/2+x 82 x,1/2-y,1/2+z 83 z,1/2+x,1/2-y 84 -x,1/2+y,1/2+z 85 -y,1/2-x,1/2-z 86 -z,1/2-y,1/2-x 87 -x,1/2-z,1/2-y 88 -y,1/2-x,1/2+z 89 z,1/2-y,1/2-x 90 -x,1/2+z,1/2-y 91 z,1/2-y,1/2+x 92 x,1/2+z,1/2-y 93 -x,1/2+z,1/2+y 94 y,1/2-x,1/2+z 95 z,1/2+y,1/2-x 96 -y,1/2+x,1/2+z 97 1/2+x,y,1/2+z 98 1/2+z,x,1/2+y 99 1/2+y,z,1/2+x 100 1/2+x,y,1/2-z 101 1/2-z,x,1/2+y 102 1/2+y,-z,1/2+x 103 1/2-z,x,1/2-y 104 1/2-y,-z,1/2+x 105 1/2+y,-z,1/2-x 106 1/2-x,y,1/2-z 107 1/2-z,-x,1/2+y 108 1/2+x,-y,1/2-z 109 1/2+y,x,1/2+z 110 1/2+z,y,1/2+x 111 1/2+x,z,1/2+y 112 1/2+y,x,1/2-z 113 1/2-z,y,1/2+x 114 1/2+x,-z,1/2+y 115 1/2-z,y,1/2-x 116 1/2-x,-z,1/2+y 117 1/2+x,-z,1/2-y 118 1/2-y,x,1/2-z 119 1/2-z,-y,1/2+x 120 1/2+y,-x,1/2-z 121 1/2-x,-y,1/2-z 122 1/2-z,-x,1/2-y 123 1/2-y,-z,1/2-x 124 1/2-x,-y,1/2+z 125 1/2+z,-x,1/2-y 126 1/2-y,z,1/2-x 127 1/2+z,-x,1/2+y 128 1/2+y,z,1/2-x 129 1/2-y,z,1/2+x 130 1/2+x,-y,1/2+z 131 1/2+z,x,1/2-y 132 1/2-x,y,1/2+z 133 1/2-y,-x,1/2-z 134 1/2-z,-y,1/2-x 135 1/2-x,-z,1/2-y 136 1/2-y,-x,1/2+z 137 1/2+z,-y,1/2-x 138 1/2-x,z,1/2-y 139 1/2+z,-y,1/2+x 140 1/2+x,z,1/2-y 141 1/2-x,z,1/2+y 142 1/2+y,-x,1/2+z 143 1/2+z,y,1/2-x 144 1/2-y,x,1/2+z 145 1/2+x,1/2+y,z 146 1/2+z,1/2+x,y 147 1/2+y,1/2+z,x 148 1/2+x,1/2+y,-z 149 1/2-z,1/2+x,y 150 1/2+y,1/2-z,x 151 1/2-z,1/2+x,-y 152 1/2-y,1/2-z,x 153 1/2+y,1/2-z,-x 154 1/2-x,1/2+y,-z 155 1/2-z,1/2-x,y 156 1/2+x,1/2-y,-z 157 1/2+y,1/2+x,z 158 1/2+z,1/2+y,x 159 1/2+x,1/2+z,y 160 1/2+y,1/2+x,-z 161 1/2-z,1/2+y,x 162 1/2+x,1/2-z,y 163 1/2-z,1/2+y,-x 164 1/2-x,1/2-z,y 165 1/2+x,1/2-z,-y 166 1/2-y,1/2+x,-z 167 1/2-z,1/2-y,x 168 1/2+y,1/2-x,-z 169 1/2-x,1/2-y,-z 170 1/2-z,1/2-x,-y 171 1/2-y,1/2-z,-x 172 1/2-x,1/2-y,z 173 1/2+z,1/2-x,-y 174 1/2-y,1/2+z,-x 175 1/2+z,1/2-x,y 176 1/2+y,1/2+z,-x 177 1/2-y,1/2+z,x 178 1/2+x,1/2-y,z 179 1/2+z,1/2+x,-y 180 1/2-x,1/2+y,z 181 1/2-y,1/2-x,-z 182 1/2-z,1/2-y,-x 183 1/2-x,1/2-z,-y 184 1/2-y,1/2-x,z 185 1/2+z,1/2-y,-x 186 1/2-x,1/2+z,-y 187 1/2+z,1/2-y,x 188 1/2+x,1/2+z,-y 189 1/2-x,1/2+z,y 190 1/2+y,1/2-x,z 191 1/2+z,1/2+y,-x 192 1/2-y,1/2+x,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ka K1+ 0.25000 0.25000 0.25000 1.000 Uiso 0.0737(7) 8 Kb K1+ 0.00000 0.00000 0.00000 1.000 Uiso 0.0972(12) 4 Ga Ga3+ 0.50000 0.50000 0.50000 1.000 Uiso 0.0209(5) 4 F F1- 0.29020(22) 0.00000 0.00000 1.000 Uani 0.121 24 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 F 0.0285(18) 0.1670(18) 0.1670(18) 0.0000 0.0000 0.0000 loop_ _atom_type_symbol _atom_type_number_in_cell F 24 Ga 4 K 12