data_SnPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   4.57
_cell_angle_alpha   100.26
_cell_angle_beta   100.26
_cell_angle_gamma   36.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPd2Br
_chemical_formula_sum   'Sn1 Pd2 Br1'
_cell_volume   78.57
_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  0.87  0.0  0.55  1.0
  Pd  Pd1  1  0.17  0.0  0.14  1.0
  Pd  Pd2  1  0.93  0.0  0.14  1.0
  Br  Br0  1  0.64  0.0  0.9  1.0

data_SnPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.57
_cell_length_c   5.45
_cell_angle_alpha   100.26
_cell_angle_beta   108.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPd2Br
_chemical_formula_sum   'Sn1 Pd2 Br1'
_cell_volume   78.57
_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  0.0  0.55  0.87  1.0
  Pd  Pd1  1  0.0  0.14  0.17  1.0
  Pd  Pd2  1  0.0  0.14  0.93  1.0
  Br  Br3  1  0.0  0.9  0.64  1.0

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