data_global _amcsd_formula_title 'BaAlF5' loop_ _publ_author_name 'Le Bail A' 'Ferey G' 'Mercier A' 'de Kozak A' 'Samouel M' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 89 _journal_year 1990 _journal_page_first 282 _journal_page_last 291 _publ_section_title ; Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron powder diffraction: a model for the alpha - beta - gamma transitions _cod_database_code 1000130 ; _database_code_amcsd 0013689 _chemical_formula_sum 'Ba Al F5' _cell_length_a 5.1517 _cell_length_b 19.56659 _cell_length_c 7.5567 _cell_angle_alpha 90 _cell_angle_beta 92.426 _cell_angle_gamma 90 _cell_volume 761.042 _exptl_crystal_density_diffrn 4.526 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.28200 0.03890 0.74000 Ba2 0.25600 0.27000 0.47430 Al1 0.24600 0.86800 0.52800 Al2 0.76760 0.89250 0.84950 F1 0.94560 0.40020 0.84940 F2 0.74700 0.48300 0.61950 F3 0.21340 0.19830 0.18260 F4 0.50560 0.11420 0.01410 F5 0.44380 0.40370 0.78700 F6 0.26700 0.45430 0.05870 F7 0.05840 0.34890 0.14690 F8 0.52260 0.38410 0.45670 F9 0.54200 0.34460 0.08920 F10 0.27490 0.78820 0.64400