data_global _amcsd_formula_title 'Ba3AlF9' loop_ _publ_author_name 'Le Bail A' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 103 _journal_year 1993 _journal_page_first 287 _journal_page_last 291 _publ_section_title ; beta-Ba3AlF9, a complex structure determined from conventional X-ray powder diffraction _cod_database_code 1000104 ; _database_code_amcsd 0013770 _chemical_formula_sum 'Ba3 Al F9' _cell_length_a 7.5318 _cell_length_b 14.8674 _cell_length_c 14.5732 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1631.882 _exptl_crystal_density_diffrn 4.965 _symmetry_space_group_name_H-M 'P n c 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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 0.51010 0.14490 0.00000 Ba2 0.76870 0.09410 0.43350 Ba3 0.74890 0.27510 0.22300 Ba4 0.24430 0.19040 0.30430 Ba5 0.26040 0.39190 0.10030 Ba6 0.00000 0.00000 0.14940 Ba7 0.00000 0.00000 0.82850 Al1 0.98120 0.69460 0.51480 Al2 0.50000 0.00000 0.79110 Al3 0.50000 0.00000 0.20010 F1 0.11750 0.77240 0.92050 F2 0.96100 0.19010 0.55690 F3 0.79230 0.73790 0.46430 F4 0.13510 0.19180 0.11300 F5 0.16580 0.64600 0.57220 F6 0.09160 0.41780 0.49080 F7 0.43340 0.11440 0.79610 F8 0.32740 0.53670 0.38510 F9 0.34940 0.52390 0.20940 F10 0.68440 0.98870 0.28490 F11 0.47540 0.87550 0.18180 F12 0.64720 0.50620 0.60630 F13 0.07720 0.15500 0.75310 F14 0.86980 0.92200 0.43430 F15 0.91980 0.12640 0.27230 F16 0.46110 0.71720 0.86090 F17 0.42740 0.80060 0.49560 F18 0.50000 0.00000 0.57840 F19 0.00000 0.00000 0.61680