data_[Na6I2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.8946]
_cell_length_b [7.9750]
_cell_length_c [5.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na3IF4]
_chemical_formula_sum '[Na6 I2 F8]'
_cell_volume [329.1053]
_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  0.2381  0.0801  0.1180  1
  Na  Na1  2  0.0000  0.2615  0.5740  1
  I  I2  2  0.0000  0.6228  0.8237  1
  F  F3  4  0.1974  0.3582  0.3092  1
  F  F4  2  0.0000  0.0085  0.3799  1
  F  F5  2  0.0000  0.0774  0.8527  1
]