data_SbSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   8.32
_cell_angle_alpha   93.75
_cell_angle_beta   93.75
_cell_angle_gamma   60.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbSeBr2
_chemical_formula_sum   'Sb1 Se1 Br2'
_cell_volume   120.58
_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
  Sb  Sb2  1  0.34  0.0  0.35  1.0
  Se  Se3  1  0.88  0.0  0.93  1.0
  Br  Br0  1  0.37  0.0  0.09  1.0
  Br  Br1  1  0.52  0.0  0.38  1.0

data_SbSeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.09
_cell_length_b   7.11
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   93.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SbSeBr2
_chemical_formula_sum   'Sb2 Se2 Br4'
_cell_volume   241.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sb  Sb0  2  0.34  0.0  0.35  1.0
  Se  Se1  2  0.38  0.5  0.93  1.0
  Br  Br2  2  0.02  0.5  0.38  1.0
  Br  Br3  2  0.37  0.0  0.09  1.0

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