data_[In4I4Br2]
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 [Cm]
_cell_length_a [8.9054]
_cell_length_b [8.5451]
_cell_length_c [5.7769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In2I2Br]
_chemical_formula_sum '[In4 I4 Br2]'
_cell_volume [439.5331]
_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  0.0128  0.0000  0.9076  1
  In  In1  2  0.3815  0.0000  0.4387  1
  I  I2  4  0.2810  0.2415  0.9033  1
  Br  Br3  2  0.0359  0.0000  0.4060  1
]