data_CrCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   3.59
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   91.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Ru
_chemical_formula_sum   'Cr1 Cu2 Ru1'
_cell_volume   50.33
_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
  Cr  Cr0  1  0.18  0.0  0.86  1.0
  Cu  Cu1  1  0.66  0.79  0.06  1.0
  Cu  Cu2  1  0.31  0.0  0.23  1.0
  Ru  Ru3  1  1.0  0.79  0.73  1.0

data_CrCu2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   3.59
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   91.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Ru
_chemical_formula_sum   'Cr1 Cu2 Ru1'
_cell_volume   50.33
_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
  Cr  Cr0  1  0.18  0.0  0.86  1.0
  Cu  Cu1  1  0.31  0.0  0.23  1.0
  Cu  Cu2  1  0.66  0.79  0.06  1.0
  Ru  Ru3  1  1.0  0.79  0.73  1.0

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