data_[In16Br16]
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 [Pcca]
_cell_length_a [10.5074]
_cell_length_b [19.0306]
_cell_length_c [20.7312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [InBr]
_chemical_formula_sum '[In16 Br16]'
_cell_volume [4145.4598]
_cell_formula_units_Z [16]
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  8  0.1146  0.4104  0.6185  1
  In  In1  4  0.0000  0.5000  0.0000  1
  In  In2  4  0.2500  0.5000  0.2787  1
  Br  Br3  8  0.1122  0.4303  0.1416  1
  Br  Br4  4  0.0000  0.3941  0.7500  1
  Br  Br5  4  0.2500  0.5000  0.4265  1
]