data_Al2VNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VNi
_chemical_formula_sum   'Al2 V1 Ni1'
_cell_volume   54.5
_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  0.95  0.0  0.11  1.0
  Al  Al1  1  0.0  0.0  0.96  1.0
  V  V3  1  0.0  0.0  0.88  1.0
  Ni  Ni2  1  0.95  0.0  0.5  1.0

data_Al2VNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Al2VNi
_chemical_formula_sum   'Al2 V1 Ni1'
_cell_volume   54.52
_cell_formula_units_Z   1
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  1  0.0  0.0  0.96  1.0
  Al  Al1  1  0.95  0.0  0.11  1.0
  V  V2  1  0.0  0.0  0.88  1.0
  Ni  Ni3  1  0.95  0.0  0.5  1.0

Al Al V Ni
Al Al V Ni 0 1 + o - 0 3 o o o 1 2 o o o 1 3 - o o 2 3 - o o 3 3 o + o 3 3 + o o 
VNiAl2 crystallizes in the monoclinic Pm space group. V(1) is bonded in a single-bond geometry to one Ni(1) and one Al(2) atom. The V(1)-Ni(1) bond length is 2.68 Å. The V(1)-Al(2) bond length is 0.56 Å. Ni(1) is bonded to one V(1), four equivalent Ni(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing NiAlVNi4 octahedra. The corner-sharing octahedra are not tilted. All Ni(1)-Ni(1) bond lengths are 2.80 Å. The Ni(1)-Al(1) bond length is 2.74 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Ni(1) and one Al(2) atom. The Al(1)-Al(2) bond length is 1.00 Å. In the second Al site, Al(2) is bonded in a distorted linear geometry to one V(1) and one Al(1) atom.