data_[Na6Al2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Al  1.6100  1.2500  0.6750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5358]
_cell_length_b [5.8189]
_cell_length_c [8.0448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na3AlF6]
_chemical_formula_sum '[Na6 Al2 F12]'
_cell_volume [259.1417]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Na  Na0  4  0.0000  0.5000  0.2827  1.0
  Na  Na1  2  0.0000  0.0000  0.5000  1.0
  Al  Al2  2  0.0000  0.0000  0.0000  1.0
  F  F3  8  0.2360  0.2178  0.0000  1.0
  F  F4  4  0.0000  0.0000  0.2264  1.0
]