data_Pd5Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   6.59
_cell_angle_alpha   104.81
_cell_angle_beta   104.81
_cell_angle_gamma   30.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd5Ru
_chemical_formula_sum   'Pd5 Ru1'
_cell_volume   91.12
_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  0.29  0.0  0.34  1.0
  Pd  Pd1  1  0.52  0.0  0.73  1.0
  Pd  Pd2  1  0.31  0.0  0.1  1.0
  Pd  Pd3  1  0.51  0.0  0.91  1.0
  Pd  Pd4  1  0.22  0.0  0.28  1.0
  Ru  Ru5  1  0.8  0.0  0.02  1.0

data_Pd5Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.34
_cell_length_c   6.59
_cell_angle_alpha   104.81
_cell_angle_beta   90.0
_cell_angle_gamma   105.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd5Ru
_chemical_formula_sum   'Pd5 Ru1'
_cell_volume   91.12
_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
  Ru  Ru0  1  0.0  0.2  0.98  1.0
  Pd  Pd1  1  0.0  0.48  0.27  1.0
  Pd  Pd2  1  0.0  0.49  0.09  1.0
  Pd  Pd3  1  0.0  0.69  0.9  1.0
  Pd  Pd4  1  0.0  0.71  0.66  1.0
  Pd  Pd5  1  0.0  0.78  0.72  1.0

Pd Pd Pd Pd Pd Ru
Pd Pd Pd Pd Pd Ru 0 4 o o o 0 2 o o o 1 3 o o o 2 4 o o o 3 5 o o + 