data_[Na4I4Br16]
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 [C2/c]
_cell_length_a [8.1635]
_cell_length_b [17.4307]
_cell_length_c [8.1429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaIBr4]
_chemical_formula_sum '[Na4 I4 Br16]'
_cell_volume [1042.6864]
_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  4  0.0000  0.0543  0.2500  1.0
  I  I1  4  0.0000  0.4427  0.7500  1.0
  Br  Br2  8  0.2396  0.0556  0.6685  1.0
  Br  Br3  8  0.2431  0.1646  0.1745  1.0
]