data_[Zn4I4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.7887]
_cell_length_b [6.5676]
_cell_length_c [9.8028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZnIBr2]
_chemical_formula_sum '[Zn4 I4 Br8]'
_cell_volume [670.6915]
_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
[
  Zn  Zn0  4  0.1682  0.2518  0.4847  1.0
  I  I1  2  0.2958  0.5000  0.0583  1.0
  I  I2  2  0.3498  0.5000  0.5697  1.0
  Br  Br3  2  0.0043  0.5000  0.4040  1.0
  Br  Br4  2  0.0642  0.5000  0.9267  1.0
  Br  Br5  2  0.0886  0.0000  0.2384  1.0
  Br  Br6  2  0.2296  0.0000  0.7154  1.0
]