data_[Zr8I8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.9254]
_cell_length_b [3.6770]
_cell_length_c [8.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2I2Br]
_chemical_formula_sum '[Zr8 I8 Br4]'
_cell_volume [671.8975]
_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
[
  Zr  Zr0  4  0.1911  0.0000  0.9281  1
  Zr  Zr1  4  0.2028  0.5000  0.2689  1
  I  I2  4  0.0915  0.5000  0.7638  1
  I  I3  4  0.0957  0.0000  0.1453  1
  Br  Br4  4  0.1824  0.0000  0.5098  1
]