data_Nb3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni
_chemical_formula_sum   'Nb6 Ni2'
_cell_volume   130.28
_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
  Nb  Nb0  1  0.05  0.51  0.14  1.0
  Nb  Nb1  1  0.05  0.49  0.41  1.0
  Nb  Nb2  1  0.59  0.09  0.14  1.0
  Nb  Nb3  1  0.5  0.91  0.41  1.0
  Nb  Nb4  1  0.59  0.91  0.41  1.0
  Nb  Nb5  1  0.5  0.09  0.14  1.0
  Ni  Ni6  1  0.05  0.55  0.14  1.0
  Ni  Ni7  1  0.05  0.45  0.41  1.0

data_Nb3Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.55
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   114.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb3Ni
_chemical_formula_sum   'Nb6 Ni2'
_cell_volume   130.28
_cell_formula_units_Z   2
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
  Nb  Nb0  2  0.14  0.0  0.49  1.0
  Nb  Nb1  2  0.14  0.45  0.91  1.0
  Nb  Nb2  2  0.14  0.55  0.91  1.0
  Ni  Ni3  2  0.14  0.0  0.45  1.0

Nb Nb Nb Nb Nb Nb Ni Ni
Nb3Ni is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 12034-55-8 molecules and two Nb clusters. In each Nb cluster, Nb(2,3) is bonded in a single-bond geometry to one Nb(2,3) atom. The Nb(2,3)-Nb(2,3) bond length is 0.53 Å.