data_global _amcsd_formula_title 'Ba2 F3 Gd O6' loop_ _publ_author_name 'Mercier N' 'Leblanc M' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 28 _journal_year 1991 _journal_page_first 727 _journal_page_last 735 _publ_section_title ; Synthesis and crystal structure of fluorocarbonates Ba2M(CO3)2F3 (M=Y,Gd) _cod_database_code 1000331 ; _database_code_amcsd 0012544 _chemical_formula_sum 'Ba2 Gd F3 O6 C2' _cell_length_a 9.513 _cell_length_b 6.978 _cell_length_c 11.864 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 787.553 _exptl_crystal_density_diffrn 5.136 _symmetry_space_group_name_H-M 'P b c n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.62000 0.23940 0.42850 Gd1 0.00000 0.27380 0.25000 F1 0.59580 0.85090 0.42380 F2 0.00000 0.60670 0.25000 O1 0.18880 0.03950 0.21980 O2 0.08950 0.02050 0.38750 O3 0.29840 0.88030 0.35910 C1 0.19460 0.97790 0.32250 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 0.00950 0.00910 0.00830 -0.00010 0.00020 0.00000 Gd1 0.00620 0.00820 0.00720 0.00000 0.00030 0.00000 F1 0.01160 0.01180 0.01260 -0.00170 -0.00020 0.00000 F2 0.01830 0.01040 0.01740 0.00000 0.00710 0.00000 O1 0.01360 0.01670 0.00750 0.00260 0.00060 0.00010 O2 0.00990 0.01370 0.01160 0.00060 0.00410 -0.00030 O3 0.01230 0.01770 0.01630 0.00620 0.00050 0.00410