data_global _amcsd_formula_title 'Ba F4 O V' loop_ _publ_author_name 'Crosnier-Lopez M' 'Duroy H' 'Fourquet J' _journal_name_full 'Zeitschrift fur Anorganische und Allgemeine Chemie' _journal_volume 620 _journal_year 1993 _journal_page_first 309 _journal_page_last 312 _publ_section_title ; Crystal structure of a new acentric oxide fluoride of V^IV^: BaVOF4 _cod_database_code 1000358 ; _database_code_amcsd 0015803 _chemical_formula_sum 'Ba V F4 O' _cell_length_a 7.920 _cell_length_b 27.60799 _cell_length_c 7.375 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1612.583 _exptl_crystal_density_diffrn 4.618 _symmetry_space_group_name_H-M 'F d d 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '1/4+x,1/4-y,1/4+z' '1/4+x,3/4-y,3/4+z' '3/4+x,1/4-y,3/4+z' '3/4+x,3/4-y,1/4+z' '1/4-x,1/4+y,1/4+z' '1/4-x,3/4+y,3/4+z' '3/4-x,1/4+y,3/4+z' '3/4-x,3/4+y,1/4+z' '-x,1/2-y,1/2+z' '-x,-y,+z' '1/2-x,1/2-y,+z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.77240 0.94510 0.00000 V1 0.00470 0.32740 0.74850 F1 0.40570 0.13700 0.94990 F2 0.16590 -0.03140 0.16900 F3 0.65160 0.20230 0.58090 F4 0.47080 0.11950 0.56900 O1 0.41830 -0.04600 0.93820 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 0.01290 0.01130 0.01180 0.00020 0.00010 -0.00190 V1 0.01010 0.00850 0.00930 -0.00070 0.00030 -0.00090 F1 0.01670 0.01440 0.01260 -0.00330 0.00110 0.00370 F2 0.03040 0.01330 0.01630 0.00680 0.00470 -0.00200 F3 0.01590 0.02210 0.01830 -0.00270 0.00240 0.00800 F4 0.01140 0.01590 0.01980 -0.00040 0.00040 -0.00680 O1 0.01200 0.01440 0.02500 -0.00160 0.00060 0.00440