data_Cu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79
_cell_length_b   7.79
_cell_length_c   7.79
_cell_angle_alpha   161.51
_cell_angle_beta   148.95
_cell_angle_gamma   36.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Ru
_chemical_formula_sum   'Cu4 Ru2'
_cell_volume   77.27
_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
  Cu  Cu0  1  0.0  0.04  0.51  1.0
  Cu  Cu1  1  0.0  0.04  0.75  1.0
  Cu  Cu2  1  0.25  0.04  0.65  1.0
  Cu  Cu3  1  0.25  0.04  0.89  1.0
  Ru  Ru4  1  0.0  0.04  0.21  1.0
  Ru  Ru5  1  0.25  0.04  0.19  1.0

data_Cu2Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.5
_cell_length_b   4.17
_cell_length_c   7.79
_cell_angle_alpha   105.52
_cell_angle_beta   99.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cu2Ru
_chemical_formula_sum   'Cu4 Ru2'
_cell_volume   77.27
_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
  Cu  Cu0  2  0.5  0.55  0.68  1.0
  Cu  Cu1  2  0.5  0.31  0.43  1.0
  Ru  Ru2  2  0.5  0.01  0.13  1.0

Cu Cu Cu Cu Ru Ru