data_Se3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   131.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Se3Br
_chemical_formula_sum   'Se6 Br2'
_cell_volume   233.6
_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
  Se  Se2  1  0.65  0.29  0.99  1.0
  Se  Se3  1  0.65  0.71  0.98  1.0
  Se  Se4  1  0.01  0.75  0.99  1.0
  Se  Se5  1  0.3  0.25  0.98  1.0
  Se  Se6  1  0.01  0.25  0.98  1.0
  Se  Se7  1  0.3  0.75  0.99  1.0
  Br  Br0  1  0.65  0.15  0.99  1.0
  Br  Br1  1  0.65  0.85  0.98  1.0

data_Se3Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.97
_cell_length_b   7.3
_cell_length_c   8.85
_cell_angle_alpha   114.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Se3Br
_chemical_formula_sum   'Se6 Br2'
_cell_volume   233.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.49  0.29  0.79  1.0
  Se  Se1  2  0.49  0.75  0.89  1.0
  Se  Se2  2  0.49  0.75  0.6  1.0
  Br  Br3  2  0.49  0.15  0.65  1.0

Se Se Se Se Se Se Br Br
Se Se Se Se Se Se Br Br 0 6 o o o 0 2 + o o 0 3 o o o 1 7 o o o 1 2 + o o 1 3 o o o 2 5 o o o 3 4 o o o 4 6 - o o 4 7 - - o 5 7 o o o 5 6 o + o 