data_Hf2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   8.45
_cell_angle_alpha   156.38
_cell_angle_beta   156.38
_cell_angle_gamma   33.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Au3
_chemical_formula_sum   'Hf2 Au3'
_cell_volume   96.85
_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  0.07  1.0
  Hf  Hf4  1  0.0  0.0  0.11  1.0
  Au  Au0  1  0.0  0.0  0.7  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.0  0.48  1.0

data_Hf2Au3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2Au3
_chemical_formula_sum   'Hf4 Au6'
_cell_volume   193.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.89  1.0
  Hf  Hf1  2  0.0  0.0  0.93  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.3  1.0
  Au  Au4  2  0.0  0.0  0.52  1.0

Hf Hf Au Au Au