data_NbVNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVNi2
_chemical_formula_sum   'Nb1 V1 Ni2'
_cell_volume   53.81
_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
  Nb  Nb0  1  0.54  0.54  0.33  1.0
  V  V3  1  0.0  0.0  0.62  1.0
  Ni  Ni1  1  0.0  0.0  0.08  1.0
  Ni  Ni2  1  0.54  0.54  0.44  1.0

data_NbVNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbVNi2
_chemical_formula_sum   'Nb2 V2 Ni4'
_cell_volume   107.62
_cell_formula_units_Z   2
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
  Nb  Nb0  2  0.04  0.5  0.33  1.0
  V  V1  2  0.0  0.0  0.62  1.0
  Ni  Ni2  2  0.0  0.0  0.08  1.0
  Ni  Ni3  2  0.04  0.5  0.44  1.0

Nb V Ni Ni
NbVNi2 crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a single-bond geometry to one Ni(2) and four equivalent Ni(1) atoms. The Nb(1)-Ni(2) bond length is 0.59 Å. There are a spread of Nb(1)-Ni(1) bond distances ranging from 2.44-2.76 Å. V(1) is bonded in a 5-coordinate geometry to one Ni(1) and four equivalent Ni(2) atoms. The V(1)-Ni(1) bond length is 2.64 Å. There are a spread of V(1)-Ni(2) bond distances ranging from 2.23-2.58 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1) and one V(1) atom. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Nb(1) and four equivalent V(1) atoms.