The material structure described by ZrNbV is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one V(3), two equivalent V(1), and two equivalent V(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Nb(2); three equivalent Nb(1); one V(1); two equivalent V(3); and four equivalent V(2) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), and four equivalent V(2) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Nb(1); four equivalent Nb(2); one V(3); two equivalent V(1); and two equivalent V(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), and four equivalent V(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three Zr(1,1); three equivalent Zr(2); two equivalent Nb(2); one V(1); one V(3); and two equivalent V(2) atoms to form NbZr6Nb2V4 cuboctahedra that share corners with two equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with two equivalent V(1)Zr6Nb6 cuboctahedra, corners with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, corners with four equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, faces with two equivalent Nb(1)Zr6Nb2V4 cuboctahedra, faces with three equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with three equivalent V(1)Zr6Nb6 cuboctahedra, faces with six equivalent Nb(2)Zr6Nb4V2 cuboctahedra, and faces with six equivalent V(2)Zr6Nb2V4 cuboctahedra. In the second Nb site, Nb(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Nb(1); two equivalent Nb(2); and two equivalent V(1) atoms to form NbZr6Nb4V2 cuboctahedra that share corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, corners with four equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with six equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with two equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with two equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with two equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with four equivalent V(1)Zr6Nb6 cuboctahedra, and faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to two Zr(2,2); four equivalent Zr(1); two equivalent Nb(1); and four equivalent Nb(2) atoms to form VZr6Nb6 cuboctahedra that share corners with two equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(1)Zr6Nb6 cuboctahedra, corners with eight equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with two equivalent V(1)Zr6Nb6 cuboctahedra, edges with four equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, and faces with eight equivalent Nb(2)Zr6Nb4V2 cuboctahedra. In the second V site, V(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Nb(1); two equivalent V(2); and two equivalent V(3) atoms to form distorted VZr6Nb2V4 cuboctahedra that share corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(2)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(1)Zr6Nb6 cuboctahedra, corners with six equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with two equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with two equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with two equivalent V(1)Zr6Nb6 cuboctahedra, faces with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with four equivalent V(3)Zr6Nb2V4 cuboctahedra, and faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra. In the third V site, V(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Nb(1); and four equivalent V(2) atoms to form VZr6Nb2V4 cuboctahedra that share corners with two equivalent V(1)Zr6Nb6 cuboctahedra, corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with eight equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with two equivalent V(3)Zr6Nb2V4 cuboctahedra, edges with four equivalent V(1)Zr6Nb6 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, and faces with eight equivalent V(2)Zr6Nb2V4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrNbV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.409
_cell_length_b   5.408
_cell_length_c   8.696
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.765
_symmetry_Int_Tables_number   1
_cell_volume   221.941
_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
  Zr  Zr0  1  0.333  0.333  0.557  1.0
  Zr  Zr1  1  0.667  0.667  0.430  1.0
  Zr  Zr2  1  0.667  0.667  0.070  1.0
  Zr  Zr3  1  0.333  0.333  0.943  1.0
  Nb  Nb4  1  0.998  0.998  0.487  1.0
  Nb  Nb5  1  0.998  0.998  0.013  1.0
  Nb  Nb6  1  0.829  0.344  0.750  1.0
  Nb  Nb7  1  0.344  0.829  0.750  1.0
  V  V8  1  0.831  0.831  0.750  1.0
  V  V9  1  0.177  0.646  0.250  1.0
  V  V10  1  0.646  0.177  0.250  1.0
  V  V11  1  0.176  0.176  0.250  1.0
[/CIF]
.
The material structure described by ZrNbV is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one V(3), two equivalent V(1), and two equivalent V(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Nb(2); three equivalent Nb(1); one V(1); two equivalent V(3); and four equivalent V(2) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), and four equivalent V(2) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Nb(1); four equivalent Nb(2); one V(3); two equivalent V(1); and two equivalent V(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Nb(2), three equivalent Nb(1), one V(1), two equivalent V(3), and four equivalent V(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three Zr(1,1); three equivalent Zr(2); two equivalent Nb(2); one V(1); one V(3); and two equivalent V(2) atoms to form NbZr6Nb2V4 cuboctahedra that share corners with two equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with two equivalent V(1)Zr6Nb6 cuboctahedra, corners with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, corners with four equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, faces with two equivalent Nb(1)Zr6Nb2V4 cuboctahedra, faces with three equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with three equivalent V(1)Zr6Nb6 cuboctahedra, faces with six equivalent Nb(2)Zr6Nb4V2 cuboctahedra, and faces with six equivalent V(2)Zr6Nb2V4 cuboctahedra. In the second Nb site, Nb(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Nb(1); two equivalent Nb(2); and two equivalent V(1) atoms to form NbZr6Nb4V2 cuboctahedra that share corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, corners with four equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with six equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with two equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with two equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with two equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with four equivalent V(1)Zr6Nb6 cuboctahedra, and faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to two Zr(2,2); four equivalent Zr(1); two equivalent Nb(1); and four equivalent Nb(2) atoms to form VZr6Nb6 cuboctahedra that share corners with two equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(1)Zr6Nb6 cuboctahedra, corners with eight equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with two equivalent V(1)Zr6Nb6 cuboctahedra, edges with four equivalent V(3)Zr6Nb2V4 cuboctahedra, faces with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, and faces with eight equivalent Nb(2)Zr6Nb4V2 cuboctahedra. In the second V site, V(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Nb(1); two equivalent V(2); and two equivalent V(3) atoms to form distorted VZr6Nb2V4 cuboctahedra that share corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(2)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(1)Zr6Nb6 cuboctahedra, corners with six equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with two equivalent V(2)Zr6Nb2V4 cuboctahedra, edges with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with two equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with two equivalent V(1)Zr6Nb6 cuboctahedra, faces with four equivalent V(2)Zr6Nb2V4 cuboctahedra, faces with four equivalent V(3)Zr6Nb2V4 cuboctahedra, and faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra. In the third V site, V(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Nb(1); and four equivalent V(2) atoms to form VZr6Nb2V4 cuboctahedra that share corners with two equivalent V(1)Zr6Nb6 cuboctahedra, corners with four equivalent Nb(1)Zr6Nb2V4 cuboctahedra, corners with four equivalent V(3)Zr6Nb2V4 cuboctahedra, corners with eight equivalent Nb(2)Zr6Nb4V2 cuboctahedra, edges with two equivalent V(3)Zr6Nb2V4 cuboctahedra, edges with four equivalent V(1)Zr6Nb6 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4V2 cuboctahedra, faces with six equivalent Nb(1)Zr6Nb2V4 cuboctahedra, and faces with eight equivalent V(2)Zr6Nb2V4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrNbV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.409
_cell_length_b   5.408
_cell_length_c   8.696
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.765
_symmetry_Int_Tables_number   1
_cell_volume   221.941
_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
  Zr  Zr0  1  0.333  0.333  0.557  1.0
  Zr  Zr1  1  0.667  0.667  0.430  1.0
  Zr  Zr2  1  0.667  0.667  0.070  1.0
  Zr  Zr3  1  0.333  0.333  0.943  1.0
  Nb  Nb4  1  0.998  0.998  0.487  1.0
  Nb  Nb5  1  0.998  0.998  0.013  1.0
  Nb  Nb6  1  0.829  0.344  0.750  1.0
  Nb  Nb7  1  0.344  0.829  0.750  1.0
  V  V8  1  0.831  0.831  0.750  1.0
  V  V9  1  0.177  0.646  0.250  1.0
  V  V10  1  0.646  0.177  0.250  1.0
  V  V11  1  0.176  0.176  0.250  1.0
[/CIF]
.