data_YHf2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   4.49
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   104.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Ru
_chemical_formula_sum   'Y1 Hf2 Ru1'
_cell_volume   86.04
_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  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.78  0.25  0.66  1.0
  Hf  Hf1  1  0.99  0.25  0.17  1.0
  Ru  Ru2  1  0.89  0.0  0.91  1.0

data_YHf2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.49
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   104.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Ru
_chemical_formula_sum   'Y1 Hf2 Ru1'
_cell_volume   86.04
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.78  0.25  0.66  1.0
  Hf  Hf2  1  0.99  0.25  0.17  1.0
  Ru  Ru3  1  0.89  0.0  0.91  1.0

Y Hf Hf Ru
Y Hf Hf Ru 0 3 - o - 0 2 - o o 1 3 o o o 