data_Pd2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   147.61
_cell_angle_beta   126.22
_cell_angle_gamma   64.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2PtBr
_chemical_formula_sum   'Pd2 Pt1 Br1'
_cell_volume   68.09
_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
  Pd  Pd1  1  0.0  0.45  0.33  1.0
  Pd  Pd2  1  0.51  0.0  0.26  1.0
  Pt  Pt3  1  0.0  0.0  0.59  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Pd2PtBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.9
_cell_length_c   5.42
_cell_angle_alpha   116.89
_cell_angle_beta   106.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2PtBr
_chemical_formula_sum   'Pd2 Pt1 Br1'
_cell_volume   68.09
_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
  Pd  Pd0  1  0.25  0.74  0.25  1.0
  Pd  Pd1  1  0.67  0.12  0.12  1.0
  Pt  Pt2  1  0.41  0.41  0.41  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Pd Pd Pt Br
Pd Pd Pt Br 0 3 o o o 0 2 o o - 0 2 o + o 1 3 o o o 1 2 + o o 2 3 o o + 