data_SbSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   6.91
_cell_length_c   28.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbSBr
_chemical_formula_sum   'Sb2 S2 Br2'
_cell_volume   791.92
_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
  Sb  Sb0  1  0.75  0.27  0.15  1.0
  Sb  Sb1  1  0.25  0.73  0.15  1.0
  S  S2  1  0.75  0.58  0.2  1.0
  S  S3  1  0.25  0.42  0.1  1.0
  Br  Br4  1  0.25  0.11  0.22  1.0
  Br  Br5  1  0.75  0.89  0.08  1.0

Sb Sb S S Br Br 0 4 o o o 0 4 + o o 0 3 o o o 0 3 + o o 0 2 o o o 0 5 o - o 1 2 - o o 1 2 o o o 1 5 - o o 1 5 o o o 1 3 o o o 1 4 o + o 
data_SbSBr
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   6.91
_cell_length_b   3.99
_cell_length_c   28.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   SbSBr
_chemical_formula_sum   'Sb2 S2 Br2'
_cell_volume   791.92
_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, y+1/2, -z'
  4  'x, -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  0.27  0.25  0.0  1.0
  S  S1  2  0.42  0.75  0.95  1.0
  Br  Br2  2  0.11  0.75  0.07  1.0
