data_[In4Se4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.8218]
_cell_length_b [3.9353]
_cell_length_c [6.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InSeBr]
_chemical_formula_sum '[In4 Se4 Br4]'
_cell_volume [418.7388]
_cell_formula_units_Z [4]
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  0.0922  0.5000  0.5420  1
  In  In1  2  0.1809  0.0000  0.0639  1
  Se  Se2  2  0.0712  0.5000  0.1500  1
  Se  Se3  2  0.1937  0.0000  0.6688  1
  Br  Br4  2  0.3037  0.5000  0.1418  1
  Br  Br5  2  0.4448  0.0000  0.6547  1
]