data_YFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   4.2
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeRu2
_chemical_formula_sum   'Y1 Fe1 Ru2'
_cell_volume   66.23
_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
  Y  Y3  1  0.68  0.1  0.81  1.0
  Fe  Fe0  1  0.2  0.0  0.23  1.0
  Ru  Ru1  1  0.51  0.1  0.03  1.0
  Ru  Ru2  1  0.02  0.0  0.96  1.0

data_YFeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.2
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeRu2
_chemical_formula_sum   'Y1 Fe1 Ru2'
_cell_volume   66.23
_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
  Y  Y0  1  0.68  0.1  0.81  1.0
  Fe  Fe1  1  0.2  0.0  0.23  1.0
  Ru  Ru2  1  0.02  0.0  0.96  1.0
  Ru  Ru3  1  0.51  0.1  0.03  1.0

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