data_HfAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   116.95
_cell_angle_beta   116.95
_cell_angle_gamma   116.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl3
_chemical_formula_sum   'Hf1 Al3'
_cell_volume   71.39
_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  0.0  1.0
  Al  Al0  1  0.0  0.67  0.96  1.0
  Al  Al1  1  0.32  0.66  0.96  1.0
  Al  Al2  1  0.68  0.66  0.96  1.0

data_HfAl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   116.95
_cell_angle_beta   100.18
_cell_angle_gamma   100.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl3
_chemical_formula_sum   'Hf1 Al3'
_cell_volume   71.39
_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  0.0  0.0  1.0
  Al  Al1  1  0.96  0.28  0.3  1.0
  Al  Al2  1  0.96  0.64  0.3  1.0
  Al  Al3  1  0.96  0.96  0.29  1.0

Hf Al Al Al