data_PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   2.86
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdAu
_chemical_formula_sum   'Pd2 Au2'
_cell_volume   66.83
_cell_formula_units_Z   2
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  Pd2  1  0.54  0.0  0.82  1.0
  Pd  Pd3  1  0.18  0.0  0.13  1.0
  Au  Au0  1  0.54  0.43  0.31  1.0
  Au  Au1  1  0.18  0.43  0.64  1.0

data_PdAu
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.72
_cell_length_b   2.86
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   PdAu
_chemical_formula_sum   'Pd2 Au2'
_cell_volume   66.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.0  0.34  1.0
  Au  Au1  2  0.18  0.43  0.83  1.0

Pd Pd Au Au
Pd Pd Au Au 0 3 o - o 0 3 o o o 0 1 o o + 0 2 o - + 0 2 o o o 0 2 o o + 0 0 o + o 1 3 o - - 1 3 o o - 1 3 o o o 1 2 o - o 1 2 o o o 1 1 o + o 2 3 o o o 2 2 o + o 3 3 o + o 