The material described by Hf2NiAl3 crystallizes in the trigonal R-3m space group. Hf(1) is bonded in a 16-coordinate geometry to four equivalent Hf(1), three equivalent Ni(1), and nine equivalent Al(1) atoms. Ni(1) is bonded to six equivalent Hf(1) and six equivalent Al(1) atoms to form NiHf6Al6 cuboctahedra that share corners with six equivalent Ni(1)Hf6Al6 cuboctahedra, corners with twelve equivalent Al(1)Hf6Al4Ni2 cuboctahedra, edges with six equivalent Ni(1)Hf6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Hf6Al4Ni2 cuboctahedra. Al(1) is bonded to six equivalent Hf(1), two equivalent Ni(1), and four equivalent Al(1) atoms to form distorted AlHf6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(1)Hf6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Hf6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Hf6Al4Ni2 cuboctahedra, faces with six equivalent Ni(1)Hf6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Hf6Al4Ni2 cuboctahedra. is represented by the CIF file [CIF]
data_Hf2Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.074
_cell_length_c   5.074
_cell_angle_alpha   61.848
_cell_angle_beta   61.848
_cell_angle_gamma   61.848
_symmetry_Int_Tables_number   1
_cell_volume   96.220
_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  0.627  0.627  0.627  1.0
  Hf  Hf1  1  0.373  0.373  0.373  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material described by Hf2NiAl3 crystallizes in the trigonal R-3m space group. Hf(1) is bonded in a 16-coordinate geometry to four equivalent Hf(1), three equivalent Ni(1), and nine equivalent Al(1) atoms. Ni(1) is bonded to six equivalent Hf(1) and six equivalent Al(1) atoms to form NiHf6Al6 cuboctahedra that share corners with six equivalent Ni(1)Hf6Al6 cuboctahedra, corners with twelve equivalent Al(1)Hf6Al4Ni2 cuboctahedra, edges with six equivalent Ni(1)Hf6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Hf6Al4Ni2 cuboctahedra. Al(1) is bonded to six equivalent Hf(1), two equivalent Ni(1), and four equivalent Al(1) atoms to form distorted AlHf6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(1)Hf6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Hf6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Hf6Al4Ni2 cuboctahedra, faces with six equivalent Ni(1)Hf6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Hf6Al4Ni2 cuboctahedra. is represented by the CIF file [CIF]
data_Hf2Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.074
_cell_length_c   5.074
_cell_angle_alpha   61.848
_cell_angle_beta   61.848
_cell_angle_gamma   61.848
_symmetry_Int_Tables_number   1
_cell_volume   96.220
_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  0.627  0.627  0.627  1.0
  Hf  Hf1  1  0.373  0.373  0.373  1.0
  Al  Al2  1  0.000  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.000  1.0
  Al  Al4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
[/CIF]
.