data_TiTlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlV2
_chemical_formula_sum   'Ti1 Tl1 V2'
_cell_volume   66.42
_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
  Ti  Ti0  1  0.0  0.0  0.99  1.0
  Tl  Tl1  1  0.6  0.6  0.94  1.0
  V  V2  1  0.0  0.0  0.3  1.0
  V  V3  1  0.6  0.6  0.53  1.0

data_TiTlV2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTlV2
_chemical_formula_sum   'Ti2 Tl2 V4'
_cell_volume   132.85
_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
  Ti  Ti0  2  0.0  0.0  0.99  1.0
  Tl  Tl1  2  0.1  0.5  0.94  1.0
  V  V2  2  0.0  0.0  0.3  1.0
  V  V3  2  0.1  0.5  0.53  1.0

Ti Tl V V
TiV2Tl crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 5-coordinate geometry to one V(1) and four equivalent Tl(1) atoms. The Ti(1)-V(1) bond length is 1.98 Å. There are a spread of Ti(1)-Tl(1) bond distances ranging from 1.84-2.72 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Ti(1) and three equivalent V(2) atoms. There is one shorter (2.35 Å) and two longer (2.74 Å) V(1)-V(2) bond lengths. In the second V site, V(2) is bonded in a 4-coordinate geometry to three equivalent V(1) and one Tl(1) atom. The V(2)-Tl(1) bond length is 2.72 Å. Tl(1) is bonded in a 5-coordinate geometry to four equivalent Ti(1) and one V(2) atom.