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 [P-1]
_cell_length_a [6.7071]
_cell_length_b [7.7044]
_cell_length_c [7.7869]
_cell_angle_alpha [95.0148]
_cell_angle_beta [91.7474]
_cell_angle_gamma [91.5433]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnBr2]
_chemical_formula_sum '[Zn4 Br8]'
_cell_volume [400.4770]
_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  0.1584  0.2321  0.8489  1
  Zn  Zn1  2  0.3297  0.7327  0.8498  1
  Br  Br2  2  0.2059  0.7278  0.1380  1
  Br  Br3  2  0.2082  0.9567  0.6717  1
  Br  Br4  2  0.2675  0.4580  0.6681  1
  Br  Br5  2  0.3030  0.2289  0.1368  1
]