data_CoRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   3.77
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRe2Ru
_chemical_formula_sum   'Co1 Re2 Ru1'
_cell_volume   54.86
_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
  Co  Co0  1  0.0  0.0  0.08  1.0
  Re  Re1  1  0.35  0.89  0.27  1.0
  Re  Re2  1  0.0  0.0  0.4  1.0
  Ru  Ru3  1  0.35  0.89  0.73  1.0

data_CoRe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   3.77
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRe2Ru
_chemical_formula_sum   'Co1 Re2 Ru1'
_cell_volume   54.86
_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
  Co  Co0  1  0.0  0.0  0.08  1.0
  Re  Re1  1  0.0  0.0  0.4  1.0
  Re  Re2  1  0.35  0.89  0.27  1.0
  Ru  Ru3  1  0.35  0.89  0.73  1.0

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