data_Hf2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   4.96
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiAl
_chemical_formula_sum   'Hf2 Ti1 Al1'
_cell_volume   78.16
_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  0.0  0.48  0.49  1.0
  Hf  Hf2  1  0.59  0.0  0.49  1.0
  Ti  Ti3  1  0.59  0.48  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Hf2TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.96
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiAl
_chemical_formula_sum   'Hf2 Ti1 Al1'
_cell_volume   78.16
_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  0.48  0.49  1.0
  Hf  Hf1  1  0.59  0.0  0.49  1.0
  Ti  Ti2  1  0.59  0.48  -0.0  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Hf Hf Ti Al
Hf2TiAl crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to four equivalent Hf(2) and four equivalent Ti(1) atoms. There are a spread of Hf(1)-Hf(2) bond distances ranging from 2.71-3.18 Å. There are a spread of Hf(1)-Ti(1) bond distances ranging from 2.75-3.16 Å. In the second Hf site, Hf(2) is bonded in a 14-coordinate geometry to two equivalent Hf(2), four equivalent Hf(1), four equivalent Ti(1), and four equivalent Al(1) atoms. Both Hf(2)-Hf(2) bond lengths are 3.17 Å. There are a spread of Hf(2)-Ti(1) bond distances ranging from 3.39-3.64 Å. There are a spread of Hf(2)-Al(1) bond distances ranging from 2.75-3.16 Å. Ti(1) is bonded in a 8-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), and four equivalent Al(1) atoms. There are a spread of Ti(1)-Al(1) bond distances ranging from 2.71-3.18 Å. Al(1) is bonded in a 8-coordinate geometry to four equivalent Hf(2) and four equivalent Ti(1) atoms.