data_Al2V2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2V2Ni
_chemical_formula_sum   'Al8 V8 Ni4'
_cell_volume   291.16
_cell_formula_units_Z   4
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  0.4  0.4  0.0  1.0
  Al  Al1  1  0.87  0.87  0.0  1.0
  Al  Al2  1  0.73  0.53  0.7  1.0
  Al  Al3  1  0.53  0.73  0.7  1.0
  Al  Al4  1  0.25  0.02  0.0  1.0
  Al  Al5  1  0.02  0.25  0.0  1.0
  Al  Al6  1  0.38  0.38  0.7  1.0
  Al  Al7  1  0.89  0.89  0.7  1.0
  V  V12  1  0.34  0.34  0.27  1.0
  V  V13  1  0.93  0.93  0.27  1.0
  V  V14  1  0.8  0.47  0.97  1.0
  V  V15  1  0.47  0.8  0.97  1.0
  V  V16  1  0.8  0.47  0.43  1.0
  V  V17  1  0.47  0.8  0.43  1.0
  V  V18  1  0.34  0.34  0.14  1.0
  V  V19  1  0.93  0.93  0.14  1.0
  Ni  Ni8  1  0.0  0.13  0.85  1.0
  Ni  Ni9  1  0.0  0.13  0.56  1.0
  Ni  Ni10  1  0.13  0.0  0.85  1.0
  Ni  Ni11  1  0.13  0.0  0.56  1.0

data_Al2V2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2V2Ni
_chemical_formula_sum   'Al16 V16 Ni8'
_cell_volume   582.32
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.13  0.11  -0.0  1.0
  Al  Al1  4  0.13  0.4  0.7  1.0
  Al  Al2  2  0.37  0.5  -0.0  1.0
  Al  Al3  2  0.38  0.0  0.7  1.0
  Al  Al4  2  0.39  0.5  0.7  1.0
  Al  Al5  2  0.4  0.0  -0.0  1.0
  V  V6  4  0.13  0.34  0.43  1.0
  V  V7  4  0.13  0.34  0.97  1.0
  V  V8  2  0.34  0.0  0.14  1.0
  V  V9  2  0.34  0.0  0.27  1.0
  V  V10  2  0.43  0.5  0.14  1.0
  V  V11  2  0.43  0.5  0.27  1.0
  Ni  Ni12  4  0.07  0.07  0.56  1.0
  Ni  Ni13  4  0.07  0.07  0.85  1.0

Al Al Al Al Al Al Al Al V V V V V V V V Ni Ni Ni Ni
Al Al Al Al Al Al Al Al V V V V V V V V Ni Ni Ni Ni 0 14 o o o 0 6 o o - 1 15 o o o 1 7 o o - 2 3 o o o 2 12 o o o 2 10 o o o 2 6 o o o 2 7 o o o 3 13 o o o 3 11 o o o 3 6 o o o 3 7 o o o 4 18 o o - 4 11 o - - 5 16 o o - 5 10 - o - 7 19 + + o 7 17 + + o 7 18 + + o 7 16 + + o 8 14 o o o 9 15 o o o 16 18 o o o 17 19 o o o 
V2NiAl2 crystallizes in the monoclinic Cm space group. There are six inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one V(5) and one Al(5) atom. The V(1)-V(5) bond length is 0.99 Å. The V(1)-Al(5) bond length is 3.23 Å. In the second V site, V(2) is bonded in a 1-coordinate geometry to one V(6) atom. The V(2)-V(6) bond length is 0.99 Å. In the third V site, V(3) is bonded in a 4-coordinate geometry to one Al(1), one Al(2), one Al(3), and one Al(4) atom. The V(3)-Al(1) bond length is 2.53 Å. The V(3)-Al(2) bond length is 2.53 Å. The V(3)-Al(3) bond length is 2.08 Å. The V(3)-Al(4) bond length is 2.03 Å. In the fourth V site, V(4) is bonded in a distorted L-shaped geometry to one Ni(2) and one Al(3) atom. The V(4)-Ni(2) bond length is 2.65 Å. The V(4)-Al(3) bond length is 2.08 Å. In the fifth V site, V(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one Al(1) atom. The V(5)-Al(1) bond length is 1.15 Å. In the sixth V site, V(6) is bonded in a distorted bent 150 degrees geometry to one V(2) and one Al(2) atom. The V(6)-Al(2) bond length is 1.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted water-like geometry to one Ni(1), one Al(4), one Al(5), and one Al(6) atom. The Ni(1)-Ni(1) bond length is 1.19 Å. The Ni(1)-Al(4) bond length is 1.31 Å. The Ni(1)-Al(5) bond length is 3.05 Å. The Ni(1)-Al(6) bond length is 2.02 Å. In the second Ni site, Ni(2) is bonded in a 1-coordinate geometry to one V(4), one Ni(2), one Al(5), and one Al(6) atom. The Ni(2)-Ni(2) bond length is 1.19 Å. The Ni(2)-Al(5) bond length is 3.05 Å. The Ni(2)-Al(6) bond length is 2.02 Å. There are eight inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one V(5), two equivalent V(3), and one Al(5) atom. The Al(1)-Al(5) bond length is 2.20 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one V(6), two equivalent V(3), and one Al(6) atom. The Al(2)-Al(6) bond length is 2.20 Å. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to one V(3), one V(4), one Al(3), one Al(5), and one Al(6) atom. The Al(3)-Al(3) bond length is 1.78 Å. The Al(3)-Al(5) bond length is 2.42 Å. The Al(3)-Al(6) bond length is 2.42 Å. In the fourth Al site, Al(4) is bonded in a single-bond geometry to one V(3) and one Ni(1) atom. The Al(4)-V(3) bond length is 2.03 Å. In the fifth Al site, Al(5) is bonded in a 8-coordinate geometry to one V(1), two equivalent Ni(1), two equivalent Ni(2), one Al(1), and two equivalent Al(3) atoms. In the sixth Al site, Al(6) is bonded in a 7-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), one Al(2), and two equivalent Al(3) atoms. In the seventh Al site, Al(3) is bonded in a 3-coordinate geometry to one V(3), one V(4), one Al(3), one Al(5), and one Al(6) atom. The Al(3)-V(3) bond length is 2.08 Å. The Al(3)-V(4) bond length is 2.08 Å. The Al(3)-Al(3) bond length is 1.78 Å. The Al(3)-Al(5) bond length is 2.42 Å. The Al(3)-Al(6) bond length is 2.42 Å. In the eighth Al site, Al(4) is bonded in a single-bond geometry to one V(3) and one Ni(1) atom. The Al(4)-Ni(1) bond length is 1.31 Å.