data_global _amcsd_formula_title 'Ba3 F9 O Ta' loop_ _publ_author_name 'Crosnier-Lopez M' 'Duroy H' 'Fourquet J' 'Laligant Y' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 32 _journal_year 1995 _journal_page_first 457 _journal_page_last 468 _publ_section_title ; Synthesis and crystal structure of Ba3 Ta O F9 _cod_database_code 1000393 ; _database_code_amcsd 0012597 _chemical_formula_sum 'Ta Ba3 O F9' _cell_length_a 5.9422 _cell_length_b 26.39499 _cell_length_c 5.9590 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 934.635 _exptl_crystal_density_diffrn 5.543 _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 _atom_site_occupancy Ta1 0.00000 0.16318 0.25000 1.00000 Ba1 0.00000 0.31269 0.25000 1.00000 Ba2 0.00000 0.55842 0.25000 1.00000 Ba3 0.00000 0.94031 0.25000 1.00000 O1 0.24600 0.00000 0.00000 0.50000 F1 0.24600 0.00000 0.00000 0.50000 F2 0.00000 0.08670 0.25000 1.00000 F3 0.22800 0.13900 0.02320 1.00000 F4 0.00000 0.41100 0.25000 1.00000 F5 0.15100 0.21870 0.09610 0.50000 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 Ta1 0.02910 0.02610 0.02290 0.00000 0.00000 0.00000 Ba1 0.05350 0.01790 0.05610 0.00000 0.00000 0.00000 Ba2 0.01820 0.01850 0.02390 0.00000 0.00000 0.00000 Ba3 0.02450 0.02210 0.01650 0.00000 0.00000 0.00000 O1 0.01650 0.03760 0.01520 0.00000 0.00000 0.00150 F1 0.01650 0.03760 0.01520 0.00000 0.00000 0.00000 F2 0.09510 0.03230 0.07930 0.00000 0.00000 0.00000 F3 0.13000 0.12860 0.10780 -0.02020 0.09260 -0.01420 F4 0.15570 0.02660 0.23650 0.00000 0.00000 0.00000 F5 0.13090 0.03070 0.11690 -0.01360 0.07520 0.00630