data_[In4Br8]
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 [P1]
_cell_length_a [6.7336]
_cell_length_b [11.3439]
_cell_length_c [20.0289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [92.7102]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InBr2]
_chemical_formula_sum '[In4 Br8]'
_cell_volume [1528.2086]
_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
[
  In  In0  1  0.0998  0.5078  0.4923  1
  In  In1  1  0.3445  0.1958  0.4267  1
  In  In2  1  0.6149  0.7766  0.5342  1
  In  In3  1  0.8629  0.3007  0.5135  1
  Br  Br4  1  0.0292  0.1241  0.5620  1
  Br  Br5  1  0.3213  0.6332  0.5828  1
  Br  Br6  1  0.3302  0.4990  0.3914  1
  Br  Br7  1  0.4412  0.9170  0.4597  1
  Br  Br8  1  0.5104  0.3046  0.5622  1
  Br  Br9  1  0.7950  0.2411  0.3886  1
  Br  Br10  1  0.7966  0.8187  0.6397  1
  Br  Br11  1  0.8539  0.6815  0.4470  1
]