data_ZrNb2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2V
_chemical_formula_sum   'Zr1 Nb2 V1'
_cell_volume   72.6
_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
  Zr  Zr3  1  0.0  0.0  0.48  1.0
  Nb  Nb0  1  0.61  0.61  0.46  1.0
  Nb  Nb1  1  0.61  0.61  0.5  1.0
  V  V2  1  0.0  0.0  0.0  1.0

data_ZrNb2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrNb2V
_chemical_formula_sum   'Zr2 Nb4 V2'
_cell_volume   145.2
_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
  Zr  Zr0  2  0.0  0.0  0.48  1.0
  Nb  Nb1  2  0.11  0.5  0.46  1.0
  Nb  Nb2  2  0.11  0.5  0.5  1.0
  V  V3  2  0.0  0.0  0.0  1.0

Zr Nb Nb V
Zr Nb Nb V 0 1 - - o 0 2 - - o 0 3 o o + 0 3 o o o 1 2 o o o 1 3 + + o 1 3 + o o 1 3 o + o 2 3 + + + 2 3 + + o 3 3 + o o 3 3 o + o 
ZrNb2V crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 10-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and two equivalent V(1) atoms. There are a spread of Zr(1)-Nb(1) bond distances ranging from 1.77-2.81 Å. There are a spread of Zr(1)-Nb(2) bond distances ranging from 1.77-2.81 Å. There is one shorter (3.36 Å) and one longer (3.61 Å) Zr(1)-V(1) bond length. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to four equivalent Zr(1) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 0.32 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to four equivalent Zr(1) and one Nb(1) atom. V(1) is bonded to two equivalent Zr(1) and four equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing VZr2V4 octahedra. The corner-sharing octahedra are not tilted. All V(1)-V(1) bond lengths are 3.23 Å.