data_FeCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.51
_cell_length_b   2.51
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Ru
_chemical_formula_sum   'Fe1 Cu2 Ru1'
_cell_volume   50.62
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.45  0.0  0.45  1.0
  Cu  Cu1  1  0.45  0.0  0.04  1.0
  Ru  Ru3  1  0.0  0.0  0.24  1.0

data_FeCu2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.51
_cell_length_b   2.51
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Ru
_chemical_formula_sum   'Fe1 Cu2 Ru1'
_cell_volume   50.62
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.45  0.0  0.04  1.0
  Cu  Cu2  1  0.45  0.0  0.45  1.0
  Ru  Ru3  1  0.0  0.0  0.24  1.0

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