data_global _amcsd_formula_title 'Al Ba3 F9' loop_ _publ_author_name 'Renaudin J' 'Ferey G' 'de Kozak A' 'Samouel M' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 28 _journal_year 1991 _journal_page_first 373 _journal_page_last 381 _publ_section_title ; Crystal structure of a polytypic form of Ba3AlF9(form Ib) _cod_database_code 1000329 ; _database_code_amcsd 0012542 _chemical_formula_sum 'Ba3 Al F9' _cell_length_a 10.063 _cell_length_b 5.567 _cell_length_c 14.88 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 833.588 _exptl_crystal_density_diffrn 4.860 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.44630 0.25000 0.39950 Ba2 0.33060 0.25000 0.95770 Ba3 0.23430 0.25000 0.68010 Al1 0.02360 0.25000 0.33200 F1 0.36600 0.25000 0.22570 F2 0.17280 0.25000 0.40010 F3 0.14030 0.25000 0.84900 F4 0.14890 -0.00290 0.04400 F5 0.45630 0.01870 0.09340 F6 0.08370 0.02040 0.26010 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 0.01120 0.01530 0.01090 0.00000 0.00000 0.00000 Ba2 0.01150 0.01120 0.01250 0.00000 -0.00030 0.00000 Ba3 0.01360 0.01170 0.00990 0.00000 -0.00220 0.00000 Al1 0.00920 0.00980 0.01000 0.00000 0.00010 0.00000 F1 0.01950 0.03100 0.01350 0.00000 0.00780 0.00000 F2 0.01690 0.01710 0.01840 0.00000 -0.00670 0.00000 F3 0.01880 0.04000 0.01410 0.00000 -0.00330 0.00000 F4 0.01750 0.01590 0.01660 0.00080 0.00180 0.00160 F5 0.01540 0.01300 0.01570 -0.00170 -0.00280 -0.00210 F6 0.02530 0.02710 0.03230 -0.01350 0.00340 0.00590