data_[In2Br6]
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 [P-1]
_cell_length_a [3.8197]
_cell_length_b [7.6596]
_cell_length_c [10.7534]
_cell_angle_alpha [99.8079]
_cell_angle_beta [100.0567]
_cell_angle_gamma [90.1481]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InBr3]
_chemical_formula_sum '[In2 Br6]'
_cell_volume [305.0825]
_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
[
  In  In0  2  0.3513  0.3576  0.7102  1.0
  Br  Br1  2  0.1002  0.4030  0.1928  1.0
  Br  Br2  2  0.2393  0.7422  0.4744  1.0
  Br  Br3  2  0.4155  0.1207  0.8443  1.0
]