data_Se2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.45
_cell_length_c   2.6
_cell_angle_alpha   86.0
_cell_angle_beta   71.56
_cell_angle_gamma   22.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Se2Br
_chemical_formula_sum   'Se2 Br1'
_cell_volume   32.44
_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  Se1  1  0.08  0.36  0.24  1.0
  Se  Se2  1  0.08  0.36  0.48  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Se2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.16
_cell_length_b   2.6
_cell_length_c   6.45
_cell_angle_alpha   86.0
_cell_angle_beta   80.35
_cell_angle_gamma   65.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Se2Br
_chemical_formula_sum   'Se2 Br1'
_cell_volume   32.44
_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  1  0.92  0.32  0.44  1.0
  Se  Se1  1  0.92  0.56  0.44  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

Se Se Br
Se Se Br 0 1 o o o 2 2 + - o 2 2 + - - 2 2 o o + 