data_SeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   113.39
_cell_angle_beta   113.39
_cell_angle_gamma   113.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SeBr3
_chemical_formula_sum   'Se1 Br3'
_cell_volume   104.9
_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  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.65  0.44  1.0
  Br  Br1  1  0.29  0.68  0.44  1.0
  Br  Br2  1  0.71  0.68  0.44  1.0

data_SeBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   113.39
_cell_angle_beta   105.19
_cell_angle_gamma   105.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SeBr3
_chemical_formula_sum   'Se1 Br3'
_cell_volume   104.9
_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
  Br  Br1  1  0.44  0.73  0.76  1.0
  Br  Br2  1  0.44  0.14  0.76  1.0
  Br  Br3  1  0.44  0.44  0.79  1.0

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