data_global _amcsd_formula_title 'Ba4Nb2O3F12' loop_ _publ_author_name 'Crosnier-Lopez M' 'Fourquet J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 103 _journal_year 1993 _journal_page_first 131 _journal_page_last 138 _publ_section_title ; Synthesis and crystal structure of Ba4Nb2O3F12 _cod_database_code 1000324 ; _database_code_amcsd 0013769 _chemical_formula_sum 'Ba4 Nb2 F12 O3' _cell_length_a 22.672 _cell_length_b 13.075 _cell_length_c 14.996 _cell_angle_alpha 90 _cell_angle_beta 114.234 _cell_angle_gamma 90 _cell_volume 4053.621 _exptl_crystal_density_diffrn 4.970 _symmetry_space_group_name_H-M 'C 1 2/c 1' 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.41550 0.00630 0.61190 Ba2 0.40630 0.16190 0.34070 Ba3 0.42320 0.66070 0.61060 Ba4 0.41720 0.33190 0.61140 Ba5 0.58700 0.50580 0.14340 Ba6 0.76000 0.32420 0.16780 Nb1 0.76280 0.36140 0.58710 Nb2 0.56100 0.16620 0.60260 Nb3 0.76080 0.04250 0.11110 F1 0.45680 0.16530 0.53860 F2 0.54070 0.16310 0.45590 F3 0.45680 0.49530 0.54730 F4 0.36830 0.33440 0.41020 F5 0.17510 0.13940 0.28730 F6 0.35440 0.16730 0.61700 F7 0.28550 0.36490 0.52560 F8 0.45050 0.33370 0.29980 F9 0.36530 0.82540 0.63760 F10 0.64430 0.48530 0.35830 F11 0.27490 0.45500 0.22310 F12 0.54650 0.31290 0.54950 F13 0.43160 -0.01990 0.43840 F14 0.50000 0.45520 0.75000 F15 0.54410 0.25530 0.69940 F16 0.28120 0.22190 0.20560 F17 0.45380 -0.06990 0.30370 F18 0.18940 0.47170 0.81490 F19 0.50000 0.88520 0.75000 O1 0.14300 0.32100 0.15170 O2 0.22050 0.45200 0.00620 O3 0.18510 -0.09930 0.56590 O4 0.30570 0.11440 0.39460 O5 0.25000 0.25000 0.00000 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 0.01400 0.00880 0.01200 0.00050 0.00690 0.00020 Ba2 0.01060 0.01060 0.00840 -0.00060 0.00320 0.00090 Ba3 0.01500 0.01050 0.01320 -0.00130 0.00880 -0.00100 Ba4 0.01130 0.00870 0.00980 -0.00060 0.00380 0.00020 Ba5 0.01270 0.01030 0.00900 0.00020 0.00290 0.00060 Ba6 0.00960 0.01140 0.00960 0.00050 0.00470 0.00050 Nb1 0.01100 0.01050 0.00690 -0.00300 0.00180 0.00070 Nb2 0.00860 0.01060 0.00720 -0.00040 0.00330 -0.00030 Nb3 0.00910 0.00860 0.00800 -0.00050 0.00380 -0.00120 F1 0.01020 0.01560 0.01170 -0.00300 0.00450 -0.00230 F2 0.02150 0.01360 0.00820 -0.00060 0.00680 -0.00110 F3 0.01630 0.01340 0.01090 -0.00070 0.00680 0.00220 F4 0.01600 0.01520 0.01470 -0.00050 0.00770 0.00030 F5 0.01910 0.01120 0.01640 0.00020 0.00070 0.00240 F6 0.01580 0.01430 0.02690 0.00020 0.01290 -0.00040 F7 0.01710 0.02660 0.01510 0.00350 0.00610 -0.00950 F8 0.01930 0.01180 0.01610 -0.00030 0.00870 0.00030 F9 0.01870 0.01890 0.02520 0.00900 0.01450 0.00790 F10 0.01460 0.01880 0.02100 -0.00710 0.00760 0.00180 F11 0.02230 0.01770 0.01880 -0.00120 0.00860 0.00650 F12 0.03640 0.00970 0.02180 -0.00110 0.01310 -0.00190 F13 0.05340 0.00840 0.02400 0.00270 0.01090 0.00020 F14 0.05050 0.02340 0.02280 0.00000 -0.01080 0.00000 F15 0.02060 0.05480 0.01430 0.00770 0.00540 -0.01760 F16 0.01960 0.02030 0.01200 0.00470 0.00590 -0.00430 F17 0.02630 0.05110 0.01900 -0.00750 0.00920 0.01660 F18 0.03060 0.01430 0.01760 0.00370 0.01220 0.00670 F19 0.04540 0.01930 0.02060 0.00000 -0.00750 0.00000 O1 0.01190 0.03230 0.01620 -0.00100 0.00310 0.00040 O2 0.01510 0.01460 0.01340 0.00020 0.00460 -0.00730 O3 0.01220 0.06460 0.02850 0.00580 0.00780 0.02580 O4 0.01660 0.02320 0.02090 -0.00580 0.00880 0.00180 O5 0.11260 0.02870 0.02090 0.04180 0.03230 0.01210