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 1000131 ; _database_code_amcsd 0013690 _chemical_formula_sum 'Ba Al F5' _cell_length_a 5.2584 _cell_length_b 9.7298 _cell_length_c 7.3701 _cell_angle_alpha 90 _cell_angle_beta 90.875 _cell_angle_gamma 90 _cell_volume 377.034 _exptl_crystal_density_diffrn 4.568 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.01050 0.00000 0.88640 Ba2 0.48710 0.34720 0.63890 Al1 0.01010 0.62660 0.57010 Al2 0.51450 0.73340 0.86800 F1 0.25180 0.04640 0.53240 F2 0.25190 0.25360 0.94420 F3 0.76540 0.03610 0.55530 F4 0.26770 0.73450 0.03290 F5 0.03870 0.51100 0.75530 F6 0.50640 0.91650 0.84190 F7 0.99160 0.26190 0.60090 F8 0.44850 0.05690 0.13500 F9 0.28320 0.72860 0.67820 F10 0.79240 0.74490 0.70380