data_AlCuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   129.99
_cell_angle_beta   128.04
_cell_angle_gamma   75.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuNi2
_chemical_formula_sum   'Al1 Cu1 Ni2'
_cell_volume   46.27
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.4  1.0
  Ni  Ni2  1  0.81  0.0  0.7  1.0
  Ni  Ni3  1  0.0  0.88  0.7  1.0

data_AlCuNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.76
_cell_length_c   4.29
_cell_angle_alpha   115.98
_cell_angle_beta   115.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuNi2
_chemical_formula_sum   'Al1 Cu1 Ni2'
_cell_volume   46.27
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.6  0.6  0.6  1.0
  Ni  Ni2  1  0.11  0.3  0.11  1.0
  Ni  Ni3  1  0.3  0.18  0.18  1.0

Al Cu Ni Ni
Al Cu Ni Ni 0 2 - o - 0 3 o - - 0 1 o o o 1 2 - o o 1 3 o - o 2 3 + - o 
Ni2CuAl is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ni2CuAl cluster. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one Ni(2) and one Al(1) atom. The Ni(1)-Ni(2) bond length is 0.84 Å. The Ni(1)-Al(1) bond length is 1.01 Å. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one Ni(1) and one Al(1) atom. The Ni(2)-Al(1) bond length is 1.03 Å. Cu(1) is bonded in a 1-coordinate geometry to one Al(1) atom. The Cu(1)-Al(1) bond length is 1.72 Å. Al(1) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one Cu(1) atom.