data_Sb2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2SeBr
_chemical_formula_sum   'Sb2 Se1 Br1'
_cell_volume   100.38
_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  Sb1  1  0.82  0.85  0.87  1.0
  Sb  Sb2  1  0.82  0.15  0.87  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.63  0.0  0.0  1.0

data_Sb2SeBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.73
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sb2SeBr
_chemical_formula_sum   'Sb2 Se1 Br1'
_cell_volume   100.4
_cell_formula_units_Z   1
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
  Sb  Sb0  2  0.87  0.15  0.82  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.0  0.63  1.0

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