data_BiSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   5.32
_cell_angle_alpha   102.62
_cell_angle_beta   102.62
_cell_angle_gamma   33.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSb2Br
_chemical_formula_sum   'Bi1 Sb2 Br1'
_cell_volume   125.71
_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  0.73  0.0  0.59  1.0
  Sb  Sb2  1  0.51  0.0  0.69  1.0
  Sb  Sb3  1  0.95  0.0  0.48  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   3.83
_cell_length_b   5.32
_cell_length_c   6.62
_cell_angle_alpha   102.62
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSb2Br
_chemical_formula_sum   'Bi1 Sb2 Br1'
_cell_volume   125.71
_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  0.0  0.59  0.73  1.0
  Sb  Sb1  1  0.0  0.48  0.95  1.0
  Sb  Sb2  1  0.0  0.69  0.51  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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