data_global _amcsd_formula_title 'AlF3' loop_ _publ_author_name 'LeBail A' 'Jacoboni C' 'LeBlanc M' 'de Pape R' 'Duroy H' 'Fourquet J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 77 _journal_year 1988 _journal_page_first 96 _journal_page_last 101 _publ_section_title ; Crystal structure of the metastable form of aluminium trifluoride beta-AlF3 and the gallium and indium homologs _cod_database_code 1000238 ; _database_code_amcsd 0013625 _chemical_formula_sum 'Al F3' _cell_length_a 6.931 _cell_length_b 12.002 _cell_length_c 7.134 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 593.448 _exptl_crystal_density_diffrn 2.820 _symmetry_space_group_name_H-M 'C m c m' 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' '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 Al1 0.00000 0.50000 0.00000 Al2 0.25000 0.25000 0.00000 F1 0.00000 0.21250 0.52570 F2 0.31610 0.10540 0.98000 F3 0.00000 0.51770 0.25000 F4 0.22970 0.23520 0.25000 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 Al1 0.00550 0.00420 0.00430 0.00000 0.00000 -0.00020 Al2 0.00400 0.00570 0.00400 0.00080 -0.00050 -0.00030 F1 0.00400 0.01070 0.01120 0.00000 0.00000 0.00100 F2 0.00830 0.00610 0.01410 0.00230 -0.00120 -0.00040 F3 0.01550 0.01280 0.00490 0.00000 0.00000 0.00000 F4 0.01330 0.01410 0.00400 -0.00020 0.00000 0.00000