data_SnPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.7
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   92.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPd2Br
_chemical_formula_sum   'Sn1 Pd2 Br1'
_cell_volume   96.35
_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  0.85  0.51  1.0
  Pd  Pd1  1  0.82  0.85  0.29  1.0
  Pd  Pd2  1  0.78  0.0  0.15  1.0
  Br  Br0  1  0.89  0.0  0.51  1.0

data_SnPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.95
_cell_length_c   6.59
_cell_angle_alpha   92.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPd2Br
_chemical_formula_sum   'Sn1 Pd2 Br1'
_cell_volume   96.35
_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  0.15  0.2  0.49  1.0
  Pd  Pd1  1  0.0  0.22  0.85  1.0
  Pd  Pd2  1  0.15  0.18  0.71  1.0
  Br  Br3  1  0.0  0.11  0.49  1.0

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