data_[Zn2I2Br4]
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 [P1]
_cell_length_a [6.0431]
_cell_length_b [6.6593]
_cell_length_c [8.1320]
_cell_angle_alpha [80.4062]
_cell_angle_beta [79.5280]
_cell_angle_gamma [71.3820]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnIBr2]
_chemical_formula_sum '[Zn2 I2 Br4]'
_cell_volume [302.8833]
_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
[
  Zn  Zn0  1  0.7113  0.2592  0.5845  1.0
  Zn  Zn1  1  0.9229  0.7618  0.2960  1.0
  I  I2  1  0.6519  0.8239  0.0339  1.0
  I  I3  1  0.9753  0.0340  0.8380  1.0
  Br  Br4  1  0.3053  0.3046  0.6782  1.0
  Br  Br5  1  0.3100  0.5568  0.1940  1.0
  Br  Br6  1  0.7020  0.6436  0.5534  1.0
  Br  Br7  1  0.9314  0.1250  0.3238  1.0
]