data_[Na6I2Cl12]
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 [6.3535]
_cell_length_b [7.3862]
_cell_length_c [13.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3ICl6]
_chemical_formula_sum '[Na6 I2 Cl12]'
_cell_volume [603.6213]
_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  0.2504  0.1279  0.7563  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  I  I2  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.0966  0.2239  0.4167  1.0
  Cl  Cl4  4  0.1647  0.6958  0.3927  1.0
  Cl  Cl5  4  0.4520  0.0447  0.3022  1.0
]