data_HfAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl
_chemical_formula_sum   'Hf3 Al3'
_cell_volume   126.93
_cell_formula_units_Z   3
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
  Hf  Hf4  1  0.81  0.62  0.32  1.0
  Hf  Hf5  1  0.0  0.24  0.32  1.0
  Al  Al0  1  0.6  0.43  0.0  1.0
  Al  Al1  1  0.4  0.43  0.0  1.0
  Al  Al2  1  0.81  0.0  0.0  1.0

data_HfAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl
_chemical_formula_sum   'Hf3 Al3'
_cell_volume   126.93
_cell_formula_units_Z   3
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
  Hf  Hf1  1  0.32  0.0  0.24  1.0
  Hf  Hf2  1  0.32  0.81  0.62  1.0
  Al  Al3  1  0.0  0.4  0.43  1.0
  Al  Al4  1  0.0  0.6  0.43  1.0
  Al  Al5  1  0.0  0.81  0.0  1.0

Hf Hf Hf Al Al Al