data_Hf3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   116.9
_cell_angle_beta   116.9
_cell_angle_gamma   116.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Al
_chemical_formula_sum   'Hf3 Al1'
_cell_volume   83.12
_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  0.43  0.6  0.02  1.0
  Hf  Hf2  1  0.0  0.81  0.02  1.0
  Hf  Hf3  1  0.57  0.6  0.02  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   3.05
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   116.9
_cell_angle_beta   100.26
_cell_angle_gamma   100.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Al
_chemical_formula_sum   'Hf3 Al1'
_cell_volume   83.12
_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  0.02  0.59  0.42  1.0
  Hf  Hf1  1  0.02  0.02  0.21  1.0
  Hf  Hf2  1  0.02  0.45  0.42  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

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