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