data_NaTl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2V
_chemical_formula_sum   'Na1 Tl2 V1'
_cell_volume   93.91
_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
  Na  Na0  1  0.0  0.0  0.68  1.0
  Tl  Tl1  1  0.97  0.97  0.83  1.0
  Tl  Tl2  1  0.0  0.0  0.93  1.0
  V  V3  1  0.97  0.97  0.64  1.0

data_NaTl2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTl2V
_chemical_formula_sum   'Na2 Tl4 V2'
_cell_volume   187.82
_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
  Na  Na0  2  0.0  0.0  0.68  1.0
  Tl  Tl1  2  0.0  0.0  0.93  1.0
  Tl  Tl2  2  0.47  0.5  0.83  1.0
  V  V3  2  0.47  0.5  0.64  1.0

Na Tl Tl V
Na Tl Tl V 0 3 - - o 1 2 + + o 
NaVTl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NaVTl2 clusters. Na(1) is bonded in a bent 150 degrees geometry to one V(1) and one Tl(1) atom. The Na(1)-V(1) bond length is 0.30 Å. The Na(1)-Tl(1) bond length is 0.91 Å. V(1) is bonded in a single-bond geometry to one Na(1) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 0.61 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Tl(1) atom.