data_[In8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [21.4090]
_cell_length_b [6.3514]
_cell_length_c [12.8680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [InBr]
_chemical_formula_sum '[In8 Br8]'
_cell_volume [1749.7552]
_cell_formula_units_Z [8]
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
[
  In  In0  2  0.3846  0.1052  0.5406  1
  In  In1  2  0.4532  0.3844  0.7416  1
  In  In2  2  0.5464  0.0971  0.8803  1
  In  In3  2  0.5917  0.2800  0.6066  1
  Br  Br4  2  0.3621  0.1872  0.8739  1
  Br  Br5  2  0.4934  0.3325  0.4224  1
  Br  Br6  2  0.5072  0.1196  0.1071  1
  Br  Br7  2  0.6614  0.0533  0.4506  1
]