data_Cd2ReRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2ReRu
_chemical_formula_sum   'Cd2 Re1 Ru1'
_cell_volume   68.83
_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
  Cd  Cd0  1  0.35  0.25  0.41  1.0
  Cd  Cd1  1  0.35  0.75  0.41  1.0
  Re  Re2  1  0.71  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Cd2ReRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   118.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2ReRu
_chemical_formula_sum   'Cd2 Re1 Ru1'
_cell_volume   68.83
_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
  Cd  Cd0  1  0.41  0.35  0.25  1.0
  Cd  Cd1  1  0.41  0.35  0.75  1.0
  Re  Re2  1  0.0  0.71  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Cd Cd Re Ru
Cd Cd Re Ru 0 3 o o o 0 3 o o + 0 1 o o o 0 1 o - o 1 2 o + o 1 2 o + + 2 3 + o o 