data_[In6Br6]
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 [Cm]
_cell_length_a [14.9921]
_cell_length_b [4.0655]
_cell_length_c [7.8217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InBr]
_chemical_formula_sum '[In6 Br6]'
_cell_volume [432.3534]
_cell_formula_units_Z [6]
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  0.1081  0.0000  0.0843  1
  In  In1  2  0.2499  0.5000  0.8267  1
  In  In2  2  0.4657  0.5000  0.5226  1
  Br  Br3  2  0.1217  0.5000  0.3784  1
  Br  Br4  2  0.3341  0.0000  0.2362  1
  Br  Br5  2  0.3872  0.0000  0.7851  1
]