data_PdRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.79
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   93.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdRu2Au
_chemical_formula_sum   'Pd1 Ru2 Au1'
_cell_volume   62.67
_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  0.0  0.0  1.0
  Ru  Ru2  1  0.07  0.39  0.16  1.0
  Ru  Ru3  1  0.41  0.39  0.65  1.0
  Au  Au0  1  0.24  0.0  0.4  1.0

data_PdRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.79
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   93.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdRu2Au
_chemical_formula_sum   'Pd1 Ru2 Au1'
_cell_volume   62.67
_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  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.07  0.39  0.16  1.0
  Ru  Ru2  1  0.41  0.39  0.65  1.0
  Au  Au3  1  0.24  0.0  0.4  1.0

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