data_[Na6I2F12]
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 [P2_1/c]
_cell_length_a [5.5584]
_cell_length_b [5.7749]
_cell_length_c [11.6577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3IF6]
_chemical_formula_sum '[Na6 I2 F12]'
_cell_volume [331.2453]
_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  0.2554  0.0348  0.7425  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  I  I2  2  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.0863  0.2077  0.4266  1.0
  F  F4  4  0.1386  0.6885  0.3905  1.0
  F  F5  4  0.4831  0.1441  0.3223  1.0
]