data_global _amcsd_formula_title 'Ba2 F6 O Ti' loop_ _publ_author_name 'Crosnier M' 'Fourquet J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 99 _journal_year 1992 _journal_page_first 355 _journal_page_last 363 _publ_section_title ; Synthesis and crystal structure of a new acentric oxyfluoride: Ba2TiOF6 _cod_database_code 1000341 ; _database_code_amcsd 0013740 _chemical_formula_sum 'Ba2 Ti F6 O' _cell_length_a 11.446 _cell_length_b 9.304 _cell_length_c 7.252 _cell_angle_alpha 90 _cell_angle_beta 126.67 _cell_angle_gamma 90 _cell_volume 619.446 _exptl_crystal_density_diffrn 4.852 _symmetry_space_group_name_H-M 'C 1 c 1' 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.00000 0.17150 0.00000 Ba2 0.70160 0.87790 0.65670 Ti1 0.32630 -0.00650 0.08560 F1 0.22750 0.16890 0.95090 F2 0.51330 0.08700 0.26480 F3 0.42030 0.81860 0.26330 F4 0.14450 0.09410 0.47870 F5 0.88580 0.95820 0.10850 F6 0.19950 0.35390 0.28310 O1 0.33210 0.06410 0.36530 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 0.00910 0.00960 0.00980 -0.00200 0.00560 -0.00220 Ba2 0.00910 0.00910 0.00860 -0.00030 0.00560 -0.00080 Ti1 0.00880 0.00870 0.01000 0.00060 0.00570 0.00140 F1 0.01770 0.01370 0.01860 0.00620 0.01230 0.00600 F2 0.01370 0.01520 0.02210 -0.00360 0.01280 -0.00560 F3 0.01050 0.01170 0.01170 0.00150 0.00520 0.00170 F4 0.01130 0.01420 0.01560 0.00010 0.00850 0.00040 F5 0.01240 0.02080 0.01070 -0.00360 0.00400 0.00320 F6 0.01190 0.01430 0.01160 -0.00430 0.00500 -0.00290 O1 0.02420 0.01590 0.01020 -0.00390 0.01420 -0.00290