data_PdRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdRu3
_chemical_formula_sum   'Pd2 Ru6'
_cell_volume   113.67
_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  Pd0  1  0.74  0.58  0.27  1.0
  Pd  Pd1  1  0.0  0.17  0.09  1.0
  Ru  Ru2  1  0.0  0.59  0.27  1.0
  Ru  Ru3  1  0.74  0.17  0.09  1.0
  Ru  Ru4  1  0.37  0.96  0.27  1.0
  Ru  Ru5  1  0.37  0.79  0.09  1.0
  Ru  Ru6  1  0.63  0.96  0.27  1.0
  Ru  Ru7  1  0.12  0.79  0.09  1.0

data_PdRu3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.36
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PdRu3
_chemical_formula_sum   'Pd2 Ru6'
_cell_volume   113.67
_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
  Ru  Ru0  2  0.09  0.26  0.58  1.0
  Pd  Pd1  2  0.09  0.37  0.21  1.0
  Ru  Ru2  2  0.09  0.63  0.21  1.0
  Ru  Ru3  2  0.09  1.0  0.58  1.0

Pd Pd Ru Ru Ru Ru Ru Ru
Pd Pd Ru Ru Ru Ru Ru Ru 0 2 + o o 1 3 - o o 2 7 o o o 3 6 o - o 4 7 o o o 4 5 o o o 4 6 o o o 5 7 o o o 5 6 o o o 