data_[Na4I2Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0640]
_cell_length_b [7.0768]
_cell_length_c [12.7804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ICl6]
_chemical_formula_sum '[Na4 I2 Cl12]'
_cell_volume [573.7611]
_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  0.1641  0.0403  0.7015  1.0
  I  I1  2  0.5000  0.0000  0.5000  1.0
  Cl  Cl2  4  0.1630  0.7175  0.3572  1.0
  Cl  Cl3  4  0.1956  0.1953  0.4898  1.0
  Cl  Cl4  4  0.4862  0.1559  0.3194  1.0
]