data_HfAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   4.63
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   98.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAu
_chemical_formula_sum   'Hf2 Au2'
_cell_volume   78.69
_cell_formula_units_Z   2
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  Hf2  1  0.39  0.16  0.62  1.0
  Hf  Hf3  1  0.1  0.48  0.53  1.0
  Au  Au0  1  0.87  0.48  0.22  1.0
  Au  Au1  1  0.61  0.16  0.93  1.0

data_HfAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.3
_cell_length_b   4.63
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   98.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfAu
_chemical_formula_sum   'Hf2 Au2'
_cell_volume   78.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.15  0.84  0.55  1.0
  Au  Au1  2  0.37  0.84  0.86  1.0

Hf Hf Au Au