data_Se3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   144.18
_cell_angle_beta   100.74
_cell_angle_gamma   90.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Se3Br
_chemical_formula_sum   'Se3 Br1'
_cell_volume   119.43
_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  0.0  0.0  0.0  1.0
  Se  Se2  1  0.84  0.67  0.25  1.0
  Se  Se3  1  0.84  0.33  0.25  1.0
  Br  Br0  1  0.0  0.82  0.62  1.0

data_Se3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   79.26
_cell_angle_beta   72.09
_cell_angle_gamma   72.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Se3Br
_chemical_formula_sum   'Se3 Br1'
_cell_volume   119.43
_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  0.0  -0.0  0.0  1.0
  Se  Se1  1  0.33  0.16  0.92  1.0
  Se  Se2  1  0.67  0.16  0.58  1.0
  Br  Br3  1  0.82  -0.0  0.79  1.0

Se Se Se Br
Se Se Se Br 0 2 - o o 0 3 o - - 1 3 + o o 1 2 o o o 2 3 + o o 