data_YHf2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   5.1
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Au
_chemical_formula_sum   'Y1 Hf2 Au1'
_cell_volume   90.03
_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  Hf1  1  0.67  0.0  0.64  1.0
  Hf  Hf2  1  0.0  0.55  0.64  1.0
  Au  Au0  1  0.67  0.55  0.0  1.0

data_YHf2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.1
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Au
_chemical_formula_sum   'Y1 Hf2 Au1'
_cell_volume   90.03
_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  0.0  0.55  0.64  1.0
  Hf  Hf2  1  0.67  0.0  0.64  1.0
  Au  Au3  1  0.67  0.55  -0.0  1.0

Y Hf Hf Au
Y Hf Hf Au 0 3 - - o 0 1 - o - 1 2 + - o 2 3 - o + 