data_[Na6I2Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4300]
_cell_length_b [7.8760]
_cell_length_c [14.9476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3IBr6]
_chemical_formula_sum '[Na6 I2 Br12]'
_cell_volume [710.1238]
_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  0.2394  0.1518  0.7550  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  I  I2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.0912  0.2204  0.4138  1.0
  Br  Br4  4  0.1811  0.6997  0.3934  1.0
  Br  Br5  4  0.4313  0.0106  0.2995  1.0
]