data_CuReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   3.76
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReRu2
_chemical_formula_sum   'Cu1 Re1 Ru2'
_cell_volume   55.18
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.68  1.0
  Ru  Ru2  1  0.37  0.88  0.06  1.0
  Ru  Ru3  1  0.37  0.88  0.31  1.0

data_CuReRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   3.76
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReRu2
_chemical_formula_sum   'Cu1 Re1 Ru2'
_cell_volume   55.18
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.68  1.0
  Ru  Ru2  1  0.37  0.88  0.06  1.0
  Ru  Ru3  1  0.37  0.88  0.31  1.0

Cu Re Ru Ru
Cu Re Ru Ru 0 2 o - o 0 1 o o - 2 3 o o o 