data_global _chemical_name_mineral 'Simmonsite' loop_ _publ_author_name 'Ross K C' 'Mitchell R H' 'Chakhmouradian A R' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 172 _journal_year 2003 _journal_page_first 95 _journal_page_last 101 _publ_section_title ; The crystal structure of synthetic simmonsite, Na2LiAlF6 ; _database_code_amcsd 0014032 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na2 Li Al F6' _cell_length_a 5.2842 _cell_length_b 5.3698 _cell_length_c 7.5063 _cell_angle_alpha 90 _cell_angle_beta 89.98 _cell_angle_gamma 90 _cell_volume 212.992 _exptl_crystal_density_diffrn 3.023 _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 _atom_site_U_iso_or_equiv Na 0.50100 0.53890 0.25060 0.02660 Li 0.50000 0.00000 0.50000 0.01267 Al 0.50000 0.00000 0.00000 0.01773 F1 0.22000 0.19300 0.96200 0.01773 F2 0.30720 0.72150 0.95850 0.01900 F3 0.42390 0.97960 0.23100 0.01773