data_NbInNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   131.78
_cell_angle_beta   131.78
_cell_angle_gamma   70.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInNi2
_chemical_formula_sum   'Nb1 In1 Ni2'
_cell_volume   60.38
_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  Nb1  1  0.0  0.0  0.92  1.0
  In  In0  1  0.96  0.0  0.96  1.0
  Ni  Ni2  1  0.0  0.96  0.96  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_NbInNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   4.8
_cell_angle_alpha   114.11
_cell_angle_beta   114.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInNi2
_chemical_formula_sum   'Nb1 In1 Ni2'
_cell_volume   60.38
_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  0.08  0.0  0.08  1.0
  In  In1  1  0.04  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.96  0.0  1.0

Nb In Ni Ni
Nb In Ni Ni 0 1 - o o 0 2 o - o 0 3 o o + 1 3 + o + 2 3 o + + 
NbNi2In is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbNi2In cluster. Nb(1) is bonded in a 2-coordinate geometry to one Ni(1) and one In(1) atom. The Nb(1)-Ni(1) bond length is 0.34 Å. The Nb(1)-In(1) bond length is 0.34 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted T-shaped geometry to one Nb(1), one Ni(2), and one In(1) atom. The Ni(1)-Ni(2) bond length is 0.15 Å. The Ni(1)-In(1) bond length is 0.21 Å. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to one Ni(1) and one In(1) atom. The Ni(2)-In(1) bond length is 0.15 Å. In(1) is bonded in a 3-coordinate geometry to one Nb(1), one Ni(1), and one Ni(2) atom.