The material structure described by NbVNi is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Ni(1), and four equivalent Ni(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Ni(2); and three equivalent Ni(1) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), four equivalent V(2), two equivalent Ni(2), and three equivalent Ni(1) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Ni(1), and four equivalent Ni(2) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Ni(1), and four equivalent Ni(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two Nb(2,2); four Nb(1,1); two equivalent Ni(1); and four equivalent Ni(2) atoms. In the second V site, V(2) is bonded to two Nb(1,1); four Nb(2,2); two equivalent V(2); two equivalent V(3); and two equivalent Ni(1) atoms to form distorted VNb6V4Ni2 cuboctahedra that share corners with four equivalent V(2)Nb6V4Ni2 cuboctahedra, corners with four equivalent Ni(1)Nb6V4Ni2 cuboctahedra, corners with six equivalent Ni(2)Nb6V2Ni4 cuboctahedra, edges with two equivalent V(2)Nb6V4Ni2 cuboctahedra, edges with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, faces with two equivalent Ni(2)Nb6V2Ni4 cuboctahedra, faces with four equivalent V(2)Nb6V4Ni2 cuboctahedra, faces with four equivalent V(3)Nb6V4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Nb6V4Ni2 cuboctahedra. In the third V site, V(3) is bonded to two Nb(1,1); four Nb(2,2); four equivalent V(2); and two equivalent Ni(1) atoms to form distorted VNb6V4Ni2 cuboctahedra that share corners with four equivalent V(3)Nb6V4Ni2 cuboctahedra, corners with four equivalent Ni(1)Nb6V4Ni2 cuboctahedra, corners with eight equivalent Ni(2)Nb6V2Ni4 cuboctahedra, edges with two equivalent V(3)Nb6V4Ni2 cuboctahedra, faces with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, faces with six equivalent Ni(1)Nb6V4Ni2 cuboctahedra, and faces with eight equivalent V(2)Nb6V4Ni2 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three Nb(1,1); three equivalent Nb(2); one V(1); one V(3); two equivalent V(2); and two equivalent Ni(2) atoms to form distorted NiNb6V4Ni2 cuboctahedra that share corners with two equivalent V(3)Nb6V4Ni2 cuboctahedra, corners with four equivalent V(2)Nb6V4Ni2 cuboctahedra, corners with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, edges with six equivalent Ni(1)Nb6V4Ni2 cuboctahedra, faces with two equivalent Ni(1)Nb6V4Ni2 cuboctahedra, faces with three equivalent V(3)Nb6V4Ni2 cuboctahedra, faces with six equivalent V(2)Nb6V4Ni2 cuboctahedra, and faces with six equivalent Ni(2)Nb6V2Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Nb(2,2); four Nb(1,1,1); two equivalent V(1); two equivalent Ni(1); and two equivalent Ni(2) atoms to form distorted NiNb6V2Ni4 cuboctahedra that share corners with four equivalent V(3)Nb6V4Ni2 cuboctahedra, corners with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6V4Ni2 cuboctahedra, corners with six equivalent V(2)Nb6V4Ni2 cuboctahedra, edges with two equivalent Ni(2)Nb6V2Ni4 cuboctahedra, edges with four equivalent V(2)Nb6V4Ni2 cuboctahedra, faces with two equivalent V(2)Nb6V4Ni2 cuboctahedra, faces with two equivalent V(3)Nb6V4Ni2 cuboctahedra, faces with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Nb6V4Ni2 cuboctahedra. is represented by the CIF file [CIF]
data_NbVNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.890
_cell_length_b   4.890
_cell_length_c   8.069
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.931
_symmetry_Int_Tables_number   1
_cell_volume   167.215
_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
  Nb  Nb0  1  0.324  0.676  0.184  1.0
  Nb  Nb1  1  0.659  0.341  0.305  1.0
  Nb  Nb2  1  0.659  0.341  0.695  1.0
  Nb  Nb3  1  0.324  0.676  0.816  1.0
  V  V4  1  0.844  0.156  0.000  1.0
  V  V5  1  0.166  0.340  0.500  1.0
  V  V6  1  0.660  0.834  0.500  1.0
  V  V7  1  0.171  0.829  0.500  1.0
  Ni  Ni8  1  1.000  0.000  0.244  1.0
  Ni  Ni9  1  1.000  0.000  0.756  1.0
  Ni  Ni10  1  0.841  0.650  0.000  1.0
  Ni  Ni11  1  0.350  0.159  0.000  1.0
[/CIF]
.
The material structure described by NbVNi is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Ni(1), and four equivalent Ni(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Ni(2); and three equivalent Ni(1) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), four equivalent V(2), two equivalent Ni(2), and three equivalent Ni(1) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Ni(1), and four equivalent Ni(2) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Ni(1), and four equivalent Ni(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two Nb(2,2); four Nb(1,1); two equivalent Ni(1); and four equivalent Ni(2) atoms. In the second V site, V(2) is bonded to two Nb(1,1); four Nb(2,2); two equivalent V(2); two equivalent V(3); and two equivalent Ni(1) atoms to form distorted VNb6V4Ni2 cuboctahedra that share corners with four equivalent V(2)Nb6V4Ni2 cuboctahedra, corners with four equivalent Ni(1)Nb6V4Ni2 cuboctahedra, corners with six equivalent Ni(2)Nb6V2Ni4 cuboctahedra, edges with two equivalent V(2)Nb6V4Ni2 cuboctahedra, edges with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, faces with two equivalent Ni(2)Nb6V2Ni4 cuboctahedra, faces with four equivalent V(2)Nb6V4Ni2 cuboctahedra, faces with four equivalent V(3)Nb6V4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Nb6V4Ni2 cuboctahedra. In the third V site, V(3) is bonded to two Nb(1,1); four Nb(2,2); four equivalent V(2); and two equivalent Ni(1) atoms to form distorted VNb6V4Ni2 cuboctahedra that share corners with four equivalent V(3)Nb6V4Ni2 cuboctahedra, corners with four equivalent Ni(1)Nb6V4Ni2 cuboctahedra, corners with eight equivalent Ni(2)Nb6V2Ni4 cuboctahedra, edges with two equivalent V(3)Nb6V4Ni2 cuboctahedra, faces with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, faces with six equivalent Ni(1)Nb6V4Ni2 cuboctahedra, and faces with eight equivalent V(2)Nb6V4Ni2 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three Nb(1,1); three equivalent Nb(2); one V(1); one V(3); two equivalent V(2); and two equivalent Ni(2) atoms to form distorted NiNb6V4Ni2 cuboctahedra that share corners with two equivalent V(3)Nb6V4Ni2 cuboctahedra, corners with four equivalent V(2)Nb6V4Ni2 cuboctahedra, corners with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, edges with six equivalent Ni(1)Nb6V4Ni2 cuboctahedra, faces with two equivalent Ni(1)Nb6V4Ni2 cuboctahedra, faces with three equivalent V(3)Nb6V4Ni2 cuboctahedra, faces with six equivalent V(2)Nb6V4Ni2 cuboctahedra, and faces with six equivalent Ni(2)Nb6V2Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Nb(2,2); four Nb(1,1,1); two equivalent V(1); two equivalent Ni(1); and two equivalent Ni(2) atoms to form distorted NiNb6V2Ni4 cuboctahedra that share corners with four equivalent V(3)Nb6V4Ni2 cuboctahedra, corners with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6V4Ni2 cuboctahedra, corners with six equivalent V(2)Nb6V4Ni2 cuboctahedra, edges with two equivalent Ni(2)Nb6V2Ni4 cuboctahedra, edges with four equivalent V(2)Nb6V4Ni2 cuboctahedra, faces with two equivalent V(2)Nb6V4Ni2 cuboctahedra, faces with two equivalent V(3)Nb6V4Ni2 cuboctahedra, faces with four equivalent Ni(2)Nb6V2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Nb6V4Ni2 cuboctahedra. is represented by the CIF file [CIF]
data_NbVNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.890
_cell_length_b   4.890
_cell_length_c   8.069
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.931
_symmetry_Int_Tables_number   1
_cell_volume   167.215
_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
  Nb  Nb0  1  0.324  0.676  0.184  1.0
  Nb  Nb1  1  0.659  0.341  0.305  1.0
  Nb  Nb2  1  0.659  0.341  0.695  1.0
  Nb  Nb3  1  0.324  0.676  0.816  1.0
  V  V4  1  0.844  0.156  0.000  1.0
  V  V5  1  0.166  0.340  0.500  1.0
  V  V6  1  0.660  0.834  0.500  1.0
  V  V7  1  0.171  0.829  0.500  1.0
  Ni  Ni8  1  1.000  0.000  0.244  1.0
  Ni  Ni9  1  1.000  0.000  0.756  1.0
  Ni  Ni10  1  0.841  0.650  0.000  1.0
  Ni  Ni11  1  0.350  0.159  0.000  1.0
[/CIF]
.