data_Hf3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   4.05
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Al
_chemical_formula_sum   'Hf3 Al1'
_cell_volume   82.45
_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  Hf1  1  0.58  0.03  0.89  1.0
  Hf  Hf2  1  0.0  0.0  0.22  1.0
  Hf  Hf3  1  0.58  0.03  0.54  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Hf3Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.05
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Al
_chemical_formula_sum   'Hf3 Al1'
_cell_volume   82.45
_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  0.0  0.22  1.0
  Hf  Hf1  1  0.58  0.03  0.54  1.0
  Hf  Hf2  1  0.58  0.03  0.89  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

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