data_[In2I6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.0294]
_cell_length_b [7.0708]
_cell_length_c [12.0722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [InI3Br]
_chemical_formula_sum '[In2 I6 Br2]'
_cell_volume [496.2761]
_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  0.5771  0.0458  0.3988  1
  I  I1  2  0.2112  0.1949  0.7900  1
  I  I2  2  0.4703  0.2756  0.5608  1
  I  I3  2  0.9380  0.2000  0.9986  1
  Br  Br4  2  0.6768  0.2518  0.2480  1
]