data_global _amcsd_formula_title 'Ba5 F20 H Nb3 O3' loop_ _publ_author_name 'Crosnier-Lopez M' 'Duroy H' 'Fourquet J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 107 _journal_year 1993 _journal_page_first 211 _journal_page_last 217 _publ_section_title ; Ba5Nb3O3F18(HF2): synthesis and crystal structure _cod_database_code 1000353 ; _database_code_amcsd 0013785 _chemical_formula_sum 'Ba5 Nb3 F20 O3' _cell_length_a 11.935 _cell_length_b 11.935 _cell_length_c 7.852 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 968.625 _exptl_crystal_density_diffrn 4.777 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x,-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 Ba2 0.33333 0.66667 0.25000 1.00000 Ba3 0.64010 0.56050 0.25000 1.00000 Nb1 0.28190 0.32850 0.25000 1.00000 F1 0.39210 0.49010 0.09890 1.00000 F2 0.24340 0.83590 0.25000 1.00000 F3 0.22610 0.27760 0.49000 1.00000 O1 0.14110 0.14130 0.25000 0.50000 F4 0.14110 0.14130 0.25000 0.50000 O2 0.70150 0.11520 0.25000 0.50000 F5 0.70150 0.11520 0.25000 0.50000 F6 0.33333 0.66667 0.89070 1.00000 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 0.02260 0.02260 0.00820 0.01130 0.00000 0.00000 Ba2 0.00990 0.00990 0.01510 0.00500 0.00000 0.00000 Ba3 0.01230 0.01280 0.01090 0.00680 0.00000 0.00000 Nb1 0.01350 0.00960 0.01100 0.00310 0.00000 0.00000 F1 0.01700 0.01240 0.01400 0.00500 0.00410 0.00040 F2 0.01550 0.01420 0.02330 0.00530 0.00000 0.00000 F3 0.01960 0.01750 0.01260 0.00700 0.00190 0.00200 O1 0.03060 0.01020 0.02190 -0.00710 0.00000 0.00000 F4 0.03060 0.01020 0.02190 -0.00710 0.00000 0.00000 O2 0.02060 0.00490 0.03660 0.00560 0.00000 0.00000 F5 0.02060 0.00490 0.03660 0.00560 0.00000 0.00000 F6 0.02420 0.02420 0.01100 0.01210 0.00000 0.00000