data_global _amcsd_formula_title 'NaCaAlF6' loop_ _publ_author_name 'Le Bail A' 'Hemon-Ribaud A' 'Courbion G' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 35 _journal_year 1998 _journal_page_first 265 _journal_page_last 272 _publ_section_title ; Structure of alpha-(NaCaAlF6) determined ab initio from conventional powder diffraction data _cod_database_code 1000149 ; _database_code_amcsd 0012622 _chemical_formula_sum 'Na Ca Al F6' _cell_length_a 8.7423 _cell_length_b 5.1927 _cell_length_c 20.35139 _cell_angle_alpha 90 _cell_angle_beta 91.499 _cell_angle_gamma 90 _cell_volume 923.558 _exptl_crystal_density_diffrn 2.935 _symmetry_space_group_name_H-M 'P 1 21/c 1' 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 Na1 0.97680 0.25430 0.17810 Na2 0.96810 0.27340 0.44130 Ca1 0.64030 0.23750 0.31080 Ca2 0.63570 0.32190 0.56230 Al1 0.25880 0.25610 0.31890 Al2 0.25280 0.19030 0.56880 F1 0.62900 0.62610 0.47770 F2 0.58630 0.61370 0.63970 F3 0.73380 0.08270 0.48240 F4 0.38090 0.10030 0.26260 F5 0.16250 -0.02470 0.63280 F6 0.16430 0.43770 0.38140 F7 0.23570 0.46690 0.62290 F8 0.57860 0.59440 0.88210 F9 0.91320 0.64040 0.22600 F10 0.74030 0.02170 0.23070 F11 0.75510 0.03340 0.62590 F12 0.07480 0.27900 0.53980