data_global _amcsd_formula_title 'Ba F4 O Ti' loop_ _publ_author_name 'Crosnier M' 'Fourquet J' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 29 _journal_year 1992 _journal_page_first 199 _journal_page_last 206 _publ_section_title ; Synthesis and crystal structure of BaTiOF4 _cod_database_code 1000332 ; _database_code_amcsd 0012550 _chemical_formula_sum 'Ba Ti F4 O' _cell_length_a 5.1719 _cell_length_b 13.7555 _cell_length_c 5.5178 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 392.548 _exptl_crystal_density_diffrn 4.690 _symmetry_space_group_name_H-M 'P b c m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,1/2+y,z' 'x,1/2-y,-z' 'x,y,1/2-z' '-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.24300 0.09390 0.25000 Ti1 0.18870 0.82340 0.25000 F1 0.68120 0.41900 0.48690 F2 0.48880 0.26520 0.25000 F3 0.10060 0.41220 0.25000 O1 -0.05040 0.25000 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 Ba1 0.01220 0.00940 0.01040 0.00090 0.00000 0.00000 Ti1 0.00870 0.00670 0.00640 0.00020 0.00000 0.00000 F1 0.02150 0.01150 0.01350 0.00130 0.00610 -0.00220 F2 0.01040 0.01820 0.01790 -0.00370 0.00000 0.00000 F3 0.01340 0.01170 0.01560 -0.00420 0.00000 0.00000 O1 0.01150 0.01250 0.00860 0.00000 0.00000 -0.00180