data_Hf2AlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlAu
_chemical_formula_sum   'Hf2 Al1 Au1'
_cell_volume   76.38
_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  Hf2  1  0.48  0.06  0.57  1.0
  Hf  Hf3  1  0.48  0.94  0.57  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.96  0.0  0.0  1.0

data_Hf2AlAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   108.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlAu
_chemical_formula_sum   'Hf2 Al1 Au1'
_cell_volume   76.38
_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  0.57  0.48  0.06  1.0
  Hf  Hf1  1  0.57  0.48  0.94  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  -0.0  0.96  0.0  1.0

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