data_[In2Se2Br6]
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 [11.9329]
_cell_length_b [4.2101]
_cell_length_c [7.1883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InSeBr3]
_chemical_formula_sum '[In2 Se2 Br6]'
_cell_volume [354.7297]
_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  0.1438  0.0000  0.2208  1
  Se  Se1  2  0.0983  0.5000  0.4353  1
  Br  Br2  2  0.0356  0.0000  0.8838  1
  Br  Br3  2  0.2804  0.5000  0.6411  1
  Br  Br4  2  0.3518  0.0000  0.1827  1
]