data_Hf4Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   99.15
_cell_angle_beta   99.15
_cell_angle_gamma   132.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Al
_chemical_formula_sum   'Hf4 Al1'
_cell_volume   105.21
_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  0.74  0.39  0.0  1.0
  Hf  Hf2  1  0.39  0.25  0.0  1.0
  Hf  Hf3  1  0.76  0.11  0.15  1.0
  Hf  Hf4  1  0.11  0.24  0.15  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Hf4Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   80.85
_cell_angle_beta   66.49
_cell_angle_gamma   66.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Al
_chemical_formula_sum   'Hf4 Al1'
_cell_volume   105.21
_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  0.11  0.65  0.85  1.0
  Hf  Hf1  1  0.24  0.86  0.85  1.0
  Hf  Hf2  1  0.25  0.14  -0.0  1.0
  Hf  Hf3  1  0.39  0.35  -0.0  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0

Hf Hf Hf Hf Al
Hf Hf Hf Hf Al 0 1 o o o 1 4 o o o 2 3 + o o 3 4 o o o 