data_Hf4Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Al3
_chemical_formula_sum   'Hf4 Al3'
_cell_volume   134.76
_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  0.11  1.0
  Hf  Hf1  1  0.0  0.0  0.31  1.0
  Hf  Hf2  1  0.0  0.09  0.0  1.0
  Hf  Hf3  1  0.68  0.55  0.0  1.0
  Al  Al4  1  0.68  0.0  0.71  1.0
  Al  Al5  1  0.66  0.32  0.71  1.0
  Al  Al6  1  0.34  0.32  0.71  1.0

data_Hf4Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Al3
_chemical_formula_sum   'Hf4 Al3'
_cell_volume   134.76
_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  0.11  1.0
  Hf  Hf1  1  0.0  0.0  0.31  1.0
  Hf  Hf2  1  0.0  0.09  0.0  1.0
  Hf  Hf3  1  0.68  0.55  0.0  1.0
  Al  Al4  1  0.34  0.32  0.71  1.0
  Al  Al5  1  0.66  0.32  0.71  1.0
  Al  Al6  1  0.68  0.0  0.71  1.0

Hf Hf Hf Hf Al Al Al
Hf Hf Hf Hf Al Al Al 0 2 o o o 0 1 o o o 0 3 - - o 3 6 o o - 3 5 o o - 4 5 o o o 5 6 o o o 
Hf4Al3 crystallizes in the triclinic P1 space group. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(2) and one Hf(3) atom. The Hf(1)-Hf(2) bond length is 1.06 Å. The Hf(1)-Hf(3) bond length is 0.78 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one Hf(1), one Al(1), and one Al(3) atom. The Hf(2)-Al(1) bond length is 2.77 Å. The Hf(2)-Al(3) bond length is 2.81 Å. In the third Hf site, Hf(3) is bonded in a 3-coordinate geometry to one Hf(1), one Al(1), and one Al(3) atom. The Hf(3)-Al(1) bond length is 2.20 Å. The Hf(3)-Al(3) bond length is 2.25 Å. In the fourth Hf site, Hf(4) is bonded in a 2-coordinate geometry to one Al(1), one Al(2), and one Al(3) atom. The Hf(4)-Al(1) bond length is 2.90 Å. The Hf(4)-Al(2) bond length is 1.96 Å. The Hf(4)-Al(3) bond length is 2.25 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one Hf(2), one Hf(3), one Hf(4), and one Al(2) atom. The Al(1)-Al(2) bond length is 1.77 Å. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one Hf(4), one Al(1), and one Al(3) atom. The Al(2)-Al(3) bond length is 1.72 Å. In the third Al site, Al(3) is bonded in a 4-coordinate geometry to one Hf(2), one Hf(3), one Hf(4), and one Al(2) atom.