data_CuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   3.74
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu2
_chemical_formula_sum   'Cu4 Ru8'
_cell_volume   161.75
_cell_formula_units_Z   4
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  0.6  0.93  0.39  1.0
  Cu  Cu1  1  0.08  0.8  0.36  1.0
  Cu  Cu2  1  0.28  0.93  0.71  1.0
  Cu  Cu3  1  0.76  0.8  0.68  1.0
  Ru  Ru4  1  0.72  0.93  0.09  1.0
  Ru  Ru5  1  0.63  0.93  0.71  1.0
  Ru  Ru6  1  0.05  0.8  0.67  1.0
  Ru  Ru7  1  0.96  0.8  0.12  1.0
  Ru  Ru8  1  0.4  0.93  0.95  1.0
  Ru  Ru9  1  0.32  0.93  0.4  1.0
  Ru  Ru10  1  0.73  0.8  0.36  1.0
  Ru  Ru11  1  0.64  0.8  0.98  1.0

data_CuRu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.74
_cell_length_b   5.36
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuRu2
_chemical_formula_sum   'Cu4 Ru8'
_cell_volume   161.75
_cell_formula_units_Z   4
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  0.07  0.6  0.18  1.0
  Cu  Cu1  2  0.07  0.92  0.86  1.0
  Ru  Ru2  2  0.07  0.63  0.86  1.0
  Ru  Ru3  2  0.07  0.72  0.41  1.0
  Ru  Ru4  2  0.07  0.04  0.55  1.0
  Ru  Ru5  2  0.07  0.95  0.17  1.0

Cu Cu Cu Cu Ru Ru Ru Ru Ru Ru Ru Ru