data_BiSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   5.68
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   109.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSb2Br
_chemical_formula_sum   'Bi1 Sb2 Br1'
_cell_volume   135.08
_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
  Bi  Bi0  1  0.18  0.0  0.75  1.0
  Sb  Sb2  1  0.29  0.84  0.76  1.0
  Sb  Sb3  1  0.07  0.84  0.74  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BiSb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   5.68
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   109.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSb2Br
_chemical_formula_sum   'Bi1 Sb2 Br1'
_cell_volume   135.08
_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
  Bi  Bi0  1  0.18  0.0  0.75  1.0
  Sb  Sb1  1  0.07  0.84  0.74  1.0
  Sb  Sb2  1  0.29  0.84  0.76  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Bi Sb Sb Br
Bi Sb Sb Br 0 2 o - o 0 1 o - o 0 3 o o + 1 2 o o o 2 3 o + + 