data_Al2CuNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuNi3
_chemical_formula_sum   'Al4 Cu2 Ni6'
_cell_volume   147.63
_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  0.41  0.39  0.15  1.0
  Al  Al1  1  0.0  0.78  0.47  1.0
  Al  Al2  1  0.0  0.78  0.2  1.0
  Al  Al3  1  0.41  0.39  0.88  1.0
  Cu  Cu4  1  0.0  0.0  0.68  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0
  Ni  Ni6  1  0.16  0.45  0.52  1.0
  Ni  Ni7  1  0.84  0.45  0.52  1.0
  Ni  Ni8  1  0.0  0.44  0.52  1.0
  Ni  Ni9  1  0.24  0.72  0.84  1.0
  Ni  Ni10  1  0.57  0.72  0.84  1.0
  Ni  Ni11  1  0.41  0.73  0.84  1.0

data_Al2CuNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuNi3
_chemical_formula_sum   'Al4 Cu2 Ni6'
_cell_volume   147.63
_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  0.0  0.78  0.2  1.0
  Al  Al1  1  0.0  0.78  0.47  1.0
  Al  Al2  1  0.41  0.39  0.15  1.0
  Al  Al3  1  0.41  0.39  0.88  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.0  0.68  1.0
  Ni  Ni6  1  0.0  0.44  0.52  1.0
  Ni  Ni7  1  0.16  0.45  0.52  1.0
  Ni  Ni8  1  0.24  0.72  0.84  1.0
  Ni  Ni9  1  0.41  0.73  0.84  1.0
  Ni  Ni10  1  0.57  0.72  0.84  1.0
  Ni  Ni11  1  0.84  0.45  0.52  1.0

Al Al Al Al Cu Cu Ni Ni Ni Ni Ni Ni
Al Al Al Al Cu Cu Ni Ni Ni Ni Ni Ni 0 5 o o o 0 3 o o - 1 8 o o o 1 7 - o o 1 2 o o o 1 4 o + o 2 5 o + o 3 11 o o o 3 10 o o o 3 4 o o o 3 5 o o + 4 10 - - o 4 8 o o o 4 6 o o o 4 9 o - o 4 5 o o + 5 10 - - - 6 8 o o o 7 8 + o o 9 11 o o o 10 11 o o o 
Ni3CuAl2 crystallizes in the triclinic P1 space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Ni(3) and one Al(1) atom. The Ni(1)-Ni(3) bond length is 0.75 Å. The Ni(1)-Al(1) bond length is 3.00 Å. In the second Ni site, Ni(2) is bonded in an L-shaped geometry to one Ni(3) and one Al(2) atom. The Ni(2)-Ni(3) bond length is 0.82 Å. The Ni(2)-Al(2) bond length is 1.41 Å. In the third Ni site, Ni(3) is bonded in a 2-coordinate geometry to one Ni(1) and one Ni(2) atom. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to one Ni(6) and one Cu(2) atom. The Ni(4)-Ni(6) bond length is 0.75 Å. The Ni(4)-Cu(2) bond length is 2.49 Å. In the fifth Ni site, Ni(5) is bonded in a distorted L-shaped geometry to one Ni(6), one Cu(2), and one Al(4) atom. The Ni(5)-Ni(6) bond length is 0.82 Å. The Ni(5)-Cu(2) bond length is 2.17 Å. The Ni(5)-Al(4) bond length is 1.41 Å. In the sixth Ni site, Ni(6) is bonded in a distorted linear geometry to one Ni(4), one Ni(5), and one Al(4) atom. The Ni(6)-Al(4) bond length is 1.68 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Cu(2) and one Al(2) atom. The Cu(1)-Cu(2) bond length is 2.37 Å. The Cu(1)-Al(2) bond length is 1.84 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Ni(4), one Ni(5), one Cu(1), one Al(1), one Al(3), and one Al(4) atom. The Cu(2)-Al(1) bond length is 2.22 Å. The Cu(2)-Al(3) bond length is 1.84 Å. The Cu(2)-Al(4) bond length is 2.11 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Ni(1), one Cu(2), one Al(4), and two equivalent Al(3) atoms. The Al(1)-Al(4) bond length is 1.99 Å. There is one shorter (2.54 Å) and one longer (2.62 Å) Al(1)-Al(3) bond length. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one Ni(2) and one Cu(1) atom. In the third Al site, Al(3) is bonded in a distorted single-bond geometry to one Cu(2) and two equivalent Al(1) atoms. In the fourth Al site, Al(4) is bonded in a 1-coordinate geometry to one Ni(5), one Ni(6), one Cu(2), and one Al(1) atom.