data_SnBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   5.76
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBi2Br
_chemical_formula_sum   'Sn1 Bi2 Br1'
_cell_volume   121.49
_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
  Sn  Sn3  1  0.8  0.88  0.0  1.0
  Bi  Bi0  1  0.8  0.0  0.93  1.0
  Bi  Bi1  1  0.0  0.88  0.93  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_SnBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.76
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBi2Br
_chemical_formula_sum   'Sn1 Bi2 Br1'
_cell_volume   121.49
_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
  Sn  Sn0  1  0.8  0.88  0.0  1.0
  Bi  Bi1  1  0.0  0.88  0.93  1.0
  Bi  Bi2  1  0.8  0.0  0.93  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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