data_Cu2PdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   2.58
_cell_angle_alpha   103.03
_cell_angle_beta   103.03
_cell_angle_gamma   117.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PdRu
_chemical_formula_sum   'Cu2 Pd1 Ru1'
_cell_volume   54.5
_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
  Cu  Cu0  1  0.78  0.19  0.16  1.0
  Cu  Cu1  1  0.78  0.81  0.16  1.0
  Pd  Pd2  1  0.68  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Cu2PdRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.83
_cell_length_c   5.13
_cell_angle_alpha   117.21
_cell_angle_beta   103.03
_cell_angle_gamma   93.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PdRu
_chemical_formula_sum   'Cu2 Pd1 Ru1'
_cell_volume   54.5
_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
  Cu  Cu0  1  0.35  0.19  0.97  1.0
  Cu  Cu1  1  0.97  0.81  0.59  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.68  1.0

Cu Cu Pd Ru
Cu Cu Pd Ru 0 2 o o o 1 2 o + o 1 3 + + o 