data_[Zn4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1521]
_cell_length_b [3.7739]
_cell_length_c [8.0338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZnBr2]
_chemical_formula_sum '[Zn4 Br8]'
_cell_volume [398.7220]
_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  2  0.1132  0.0000  0.3496  1.0
  Zn  Zn1  2  0.3444  0.5000  0.0550  1.0
  Br  Br2  2  0.0330  0.0000  0.0757  1.0
  Br  Br3  2  0.0728  0.5000  0.5282  1.0
  Br  Br4  2  0.2993  0.0000  0.2977  1.0
  Br  Br5  2  0.3041  0.0000  0.8605  1.0
]