data_SnPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   5.53
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPb2Br
_chemical_formula_sum   'Sn1 Pb2 Br1'
_cell_volume   127.83
_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  0.78  0.77  0.53  1.0
  Pb  Pb1  1  0.78  0.77  0.79  1.0
  Pb  Pb2  1  0.0  0.0  0.31  1.0
  Br  Br0  1  0.0  0.0  0.56  1.0

data_SnPb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.53
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPb2Br
_chemical_formula_sum   'Sn1 Pb2 Br1'
_cell_volume   127.83
_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  0.78  0.77  0.53  1.0
  Pb  Pb1  1  0.0  0.0  0.31  1.0
  Pb  Pb2  1  0.78  0.77  0.79  1.0
  Br  Br3  1  0.0  0.0  0.56  1.0

Sn Pb Pb Br
Sn Pb Pb Br 0 3 + + o 0 1 o o o 2 3 o o o 