data_CuRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   3.92
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Ru
_chemical_formula_sum   'Cu1 Re2 Ru1'
_cell_volume   56.01
_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  0.35  0.96  0.3  1.0
  Re  Re2  1  0.35  0.96  0.98  1.0
  Ru  Ru3  1  0.0  0.0  0.64  1.0

data_CuRe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   3.92
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Ru
_chemical_formula_sum   'Cu1 Re2 Ru1'
_cell_volume   56.01
_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  0.35  0.96  0.3  1.0
  Re  Re2  1  0.35  0.96  0.98  1.0
  Ru  Ru3  1  0.0  0.0  0.64  1.0

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