data_global _amcsd_formula_title 'Ba3 F12 H4 Nb2 O4' loop_ _publ_author_name 'Crosnier-Lopez M' 'Fourquet J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 105 _journal_year 1993 _journal_page_first 92 _journal_page_last 99 _publ_section_title ; Ba3Nb2O2F12.2H2O: Synthesis and crystal structure _cod_database_code 1000352 ; _database_code_amcsd 0013780 _chemical_formula_sum 'Ba3 Nb2 F12 O4' _cell_length_a 22.633 _cell_length_b 7.804 _cell_length_c 7.748 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1368.513 _exptl_crystal_density_diffrn 4.319 _symmetry_space_group_name_H-M 'C m c 21' 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,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 0.10500 0.00000 Ba2 0.19510 0.30970 0.78870 Nb1 0.86000 0.76760 0.79070 F1 0.29700 0.15320 0.63680 F2 0.38670 0.29050 0.54050 F3 0.43620 0.39930 0.79150 F4 0.38300 0.29710 0.03730 F5 0.29500 0.15500 0.93900 F6 0.39640 0.03980 0.79470 O1 0.31200 0.45950 0.78480 O2 0.50000 0.71970 0.66300 O3 0.50000 0.03500 0.47770 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 0.01370 0.01880 0.01120 0.00000 0.00000 -0.00180 Ba2 0.01190 0.01200 0.01000 0.00100 0.00010 0.00020 Nb1 0.01430 0.02400 0.00960 -0.01010 -0.00010 0.00040 F1 0.01470 0.02110 0.01060 -0.00740 -0.00230 -0.00190 F2 0.01490 0.02270 0.01580 -0.00380 0.00220 -0.00210 F3 0.01510 0.02840 0.01820 -0.01050 -0.00040 -0.00210 F4 0.02150 0.03090 0.00940 -0.01040 -0.00140 -0.00400 F5 0.01470 0.01700 0.01270 -0.00350 0.00090 0.00030 F6 0.02050 0.01750 0.03170 0.00580 0.00060 0.00220 O1 0.02100 0.00840 0.02440 0.00190 -0.00110 0.00130 O2 0.08880 0.02020 0.02180 0.00000 0.00000 0.00440 O3 0.03180 0.02560 0.04100 0.00000 0.00000 0.00390