data_NbTlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlV2
_chemical_formula_sum   'Nb1 Tl1 V2'
_cell_volume   69.54
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.45  1.0
  V  V2  1  0.4  0.4  0.71  1.0
  V  V3  1  0.4  0.4  0.19  1.0

data_NbTlV2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbTlV2
_chemical_formula_sum   'Nb2 Tl2 V4'
_cell_volume   139.08
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.45  1.0
  V  V2  2  0.4  0.0  0.19  1.0
  V  V3  2  0.4  0.0  0.71  1.0

Nb Tl V V
Nb Tl V V 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 + o o 0 0 o + o 0 2 o o - 0 2 o - - 0 2 - o - 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
NbV2Tl crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 1-coordinate geometry to one V(2) and four equivalent V(1) atoms. The Nb(1)-V(2) bond length is 2.30 Å. There are a spread of Nb(1)-V(1) bond distances ranging from 3.06-3.54 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to four equivalent Nb(1), four equivalent V(1), and four equivalent Tl(1) atoms to form distorted VNb4Tl4V4 cuboctahedra that share corners with four equivalent V(1)Nb4Tl4V4 cuboctahedra, edges with eight equivalent Tl(1)Tl4V8 cuboctahedra, faces with four equivalent Tl(1)Tl4V8 cuboctahedra, and faces with eight equivalent V(1)Nb4Tl4V4 cuboctahedra. All V(1)-V(1) bond lengths are 2.80 Å. There are a spread of V(1)-Tl(1) bond distances ranging from 2.79-3.31 Å. In the second V site, V(2) is bonded in a 1-coordinate geometry to one Nb(1) and four equivalent Tl(1) atoms. There are a spread of V(2)-Tl(1) bond distances ranging from 2.79-3.31 Å. Tl(1) is bonded to four equivalent V(1), four equivalent V(2), and four equivalent Tl(1) atoms to form distorted TlTl4V8 cuboctahedra that share corners with four equivalent Tl(1)Tl4V8 cuboctahedra, edges with eight equivalent V(1)Nb4Tl4V4 cuboctahedra, faces with four equivalent V(1)Nb4Tl4V4 cuboctahedra, and faces with eight equivalent Tl(1)Tl4V8 cuboctahedra. All Tl(1)-Tl(1) bond lengths are 2.80 Å.