data_HfAlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.06
_cell_angle_alpha   103.03
_cell_angle_beta   103.03
_cell_angle_gamma   38.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlAu2
_chemical_formula_sum   'Hf1 Al1 Au2'
_cell_volume   74.45
_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  0.02  0.0  0.6  1.0
  Al  Al0  1  0.7  0.0  0.94  1.0
  Au  Au1  1  0.03  0.0  0.2  1.0
  Au  Au2  1  0.43  0.0  0.63  1.0

data_HfAlAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.94
_cell_length_c   5.06
_cell_angle_alpha   103.03
_cell_angle_beta   90.0
_cell_angle_gamma   109.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlAu2
_chemical_formula_sum   'Hf1 Al1 Au2'
_cell_volume   74.45
_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  0.98  0.4  1.0
  Al  Al1  1  0.0  0.3  0.06  1.0
  Au  Au2  1  0.0  0.57  0.37  1.0
  Au  Au3  1  0.0  0.97  0.8  1.0

Hf Al Au Au
Hf Al Au Au 0 3 o o o 0 2 o o o 1 3 o o o 1 2 + o + 