data_[Se8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9494]
_cell_length_b [3.7722]
_cell_length_c [11.8191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SeBr]
_chemical_formula_sum '[Se8 Br8]'
_cell_volume [544.8377]
_cell_formula_units_Z [8]
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  4  0.1282  0.0000  0.8269  1.0
  Se  Se1  4  0.2481  0.5000  0.8442  1.0
  Br  Br2  4  0.0039  0.5000  0.1909  1.0
  Br  Br3  4  0.1739  0.5000  0.5924  1.0
]