data_HfFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   4.08
_cell_angle_alpha   112.23
_cell_angle_beta   112.23
_cell_angle_gamma   41.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Au
_chemical_formula_sum   'Hf1 Fe2 Au1'
_cell_volume   63.63
_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
  Hf  Hf3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.78  0.0  0.96  1.0
  Fe  Fe2  1  0.12  0.0  0.77  1.0
  Au  Au0  1  0.95  0.0  0.87  1.0

data_HfFe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.08
_cell_length_c   5.09
_cell_angle_alpha   112.23
_cell_angle_beta   110.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Au
_chemical_formula_sum   'Hf1 Fe2 Au1'
_cell_volume   63.63
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.77  0.12  1.0
  Fe  Fe2  1  0.0  0.96  0.78  1.0
  Au  Au3  1  0.0  0.87  0.95  1.0

Hf Fe Fe Au