data_global _amcsd_formula_title 'BaCu(CO3)F2' loop_ _publ_author_name 'Mercier N' 'Leblanc M' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 30 _journal_year 1993 _journal_page_first 217 _journal_page_last 225 _publ_section_title ; Existence of 3d transition metal fluorocarbonates: synthesis, characterization of BaM(CO3)F2 (M=Mn,Cu) and crystal structure of BaCu(CO3)F2 _cod_database_code 1000321 ; _database_code_amcsd 0012567 _chemical_formula_sum 'Ba Cu F2 C O3' _cell_length_a 4.889 _cell_length_b 8.539 _cell_length_c 9.588 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 400.272 _exptl_crystal_density_diffrn 4.960 _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 Ba1 0.00000 0.00000 0.00000 1.00000 Cu1 0.00000 0.66460 0.25000 1.00000 F1 0.00000 0.66500 0.05120 1.00000 C1 0.04300 0.33510 0.25000 0.50000 O1 0.03600 0.19180 0.25000 0.50000 O2 0.30110 0.36680 0.25000 0.50000 O3 0.13540 0.44580 0.25000 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 Ba1 0.02200 0.01000 0.00750 0.00000 0.00000 0.00010 Cu1 0.00860 0.00800 0.00740 0.00000 0.00000 0.00000 F1 0.01850 0.01900 0.00950 0.00000 0.00000 -0.00120 C1 0.01700 0.01000 0.01100 0.00300 0.00000 0.00000 O1 0.00900 0.00700 0.01600 -0.00100 0.00000 0.00000 O2 0.00800 0.00900 0.01200 -0.00100 0.00000 0.00000 O3 0.00800 0.00600 0.01800 -0.00300 0.00000 0.00000