data_[In8I6Br2]
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 [P2/c]
_cell_length_a [8.5060]
_cell_length_b [9.8160]
_cell_length_c [8.4748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [In4I3Br]
_chemical_formula_sum '[In8 I6 Br2]'
_cell_volume [667.0257]
_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  4  0.2375  0.1181  0.0020  1
  In  In1  4  0.2456  0.3690  0.4919  1
  I  I2  2  0.0000  0.3737  0.7500  1
  I  I3  2  0.5000  0.1257  0.7500  1
  I  I4  2  0.5000  0.3745  0.2500  1
  Br  Br5  2  0.0000  0.1241  0.2500  1
]