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 1000129 ; _database_code_amcsd 0013688 _chemical_formula_sum 'Ba Al F5' _cell_length_a 13.7168 _cell_length_b 5.6054 _cell_length_c 4.9329 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 379.282 _exptl_crystal_density_diffrn 4.541 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba -0.09430 0.09050 0.01970 Al 0.83480 0.59810 0.43620 F1 0.72600 0.14540 0.81420 F2 0.58120 0.21510 0.11640 F3 0.89590 0.33340 0.54960 F4 -0.07920 0.59970 0.15630 F5 0.75110 0.40990 0.22580