data_AlCuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.69
_cell_length_c   4.93
_cell_angle_alpha   61.93
_cell_angle_beta   66.68
_cell_angle_gamma   63.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuNi
_chemical_formula_sum   'Al2 Cu2 Ni2'
_cell_volume   73.66
_cell_formula_units_Z   2
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
  Al  Al0  1  0.09  0.64  0.22  1.0
  Al  Al1  1  0.08  0.19  0.01  1.0
  Cu  Cu2  1  0.07  0.46  0.08  1.0
  Cu  Cu3  1  0.1  0.37  0.15  1.0
  Ni  Ni4  1  0.15  0.86  0.07  1.0
  Ni  Ni5  1  0.02  0.97  0.15  1.0

data_AlCuNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.14
_cell_length_b   4.69
_cell_length_c   4.93
_cell_angle_alpha   61.93
_cell_angle_beta   66.68
_cell_angle_gamma   63.78
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlCuNi
_chemical_formula_sum   'Al2 Cu2 Ni2'
_cell_volume   73.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Al  Al0  2  0.0  0.23  0.1  1.0
  Cu  Cu1  2  0.01  0.96  0.04  1.0
  Ni  Ni2  2  0.06  0.44  0.96  1.0

Al Al Cu Cu Ni Ni
CuAlNi crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Cu cluster and one NiAl cluster. In the Cu cluster, Cu(1) is bonded in a 1-coordinate geometry to one Cu(1) atom. The Cu(1)-Cu(1) bond length is 0.40 Å. In the NiAl cluster, Ni(1) is bonded in a distorted water-like geometry to one Ni(1) and one Al(1) atom. The Ni(1)-Ni(1) bond length is 0.72 Å. The Ni(1)-Al(1) bond length is 1.00 Å. Al(1) is bonded in a 1-coordinate geometry to one Ni(1) atom.