data_global _amcsd_formula_title 'KAlF4' loop_ _publ_author_name 'Gibaud A' 'Le Bail A' 'Bulou A' _journal_name_full 'Journal of Physics C: Solid State Physics' _journal_volume 19 _journal_year 1986 _journal_page_first 4623 _journal_page_last 4633 _publ_section_title ; A re-investigation of the room-temperature phase of KAlF4: evidence of antiphase domains _cod_database_code 1000125 ; _database_code_amcsd 0013176 _chemical_formula_sum 'K Al F4' _cell_length_a 5.0424 _cell_length_b 5.0424 _cell_length_c 6.1564 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 156.531 _exptl_crystal_density_diffrn 3.014 _symmetry_space_group_name_H-M 'P 4/m b m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,z' '1/2+y,1/2+x,-z' 'y,-x,-z' '-y,x,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' 'x,y,-z' '-x,-y,z' '1/2+y,1/2+x,z' '1/2-y,1/2-x,-z' '-y,x,-z' 'y,-x,z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.00000 0.50000 0.50000 Al 0.00000 0.00000 0.00000 F1 0.00000 0.00000 0.28300 F2 0.29840 0.79840 0.00000 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 0.01270 0.01270 0.02430 0.00770 0.00000 0.00000 Al 0.00350 0.00350 0.01130 0.00000 0.00000 0.00000 F1 0.02380 0.02380 0.01350 0.00000 0.00000 0.00000 F2 0.00490 0.00490 0.03200 -0.00280 0.00000 0.00000