data_[Na12I4Cl8]
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 [Cmcm]
_cell_length_a [4.4163]
_cell_length_b [17.3354]
_cell_length_c [11.1272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na3ICl2]
_chemical_formula_sum '[Na12 I4 Cl8]'
_cell_volume [851.8912]
_cell_formula_units_Z [4]
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  8  0.0000  0.3968  0.5137  1
  Na  Na1  4  0.0000  0.0099  0.7500  1
  I  I2  4  0.0000  0.3464  0.2500  1
  Cl  Cl3  4  0.0000  0.0000  0.0000  1
  Cl  Cl4  4  0.0000  0.4074  0.7500  1
]