data_PPd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPd2Ru
_chemical_formula_sum   'P1 Pd2 Ru1'
_cell_volume   59.41
_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
  P  P0  1  0.0  0.0  0.11  1.0
  Pd  Pd1  1  0.53  0.0  0.25  1.0
  Pd  Pd2  1  0.0  0.0  0.08  1.0
  Ru  Ru3  1  0.53  0.0  0.77  1.0

data_PPd2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPd2Ru
_chemical_formula_sum   'P1 Pd2 Ru1'
_cell_volume   59.41
_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
  P  P0  1  0.0  0.0  0.11  1.0
  Pd  Pd1  1  0.0  0.0  0.08  1.0
  Pd  Pd2  1  0.53  0.0  0.25  1.0
  Ru  Ru3  1  0.53  0.0  0.77  1.0

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