data_[Se2I2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0786]
_cell_length_b [6.2306]
_cell_length_c [6.7104]
_cell_angle_alpha [94.3336]
_cell_angle_beta [103.7767]
_cell_angle_gamma [96.8551]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Se2I2Br]
_chemical_formula_sum '[Se2 I2 Br1]'
_cell_volume [243.6455]
_cell_formula_units_Z [1]
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
[
  Se  Se0  2  0.3596  0.4793  0.3476  1
  I  I1  2  0.4668  0.8543  0.1573  1
  Br  Br2  1  0.0000  0.5000  0.5000  1
]