data_NaTl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2V
_chemical_formula_sum   'Na1 Tl2 V1'
_cell_volume   99.11
_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  0.0  1.0
  Tl  Tl1  1  0.67  0.67  0.67  1.0
  Tl  Tl2  1  0.51  0.51  0.51  1.0
  V  V3  1  0.84  0.84  0.84  1.0

data_NaTl2V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTl2V
_chemical_formula_sum   'Na3 Tl6 V3'
_cell_volume   297.32
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.33  1.0
  Tl  Tl2  3  0.0  0.0  0.49  1.0
  V  V3  3  0.0  0.0  0.16  1.0

Na Tl Tl V
NaVTl2 crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one V(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. The Na(1)-V(1) bond length is 2.08 Å. All Na(1)-Tl(1) bond lengths are 3.00 Å. All Na(1)-Tl(2) bond lengths are 3.74 Å. V(1) is bonded in a 2-coordinate geometry to one Na(1), one Tl(1), and three equivalent Tl(2) atoms. The V(1)-Tl(1) bond length is 2.08 Å. All V(1)-Tl(2) bond lengths are 3.00 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to three equivalent Na(1), one V(1), and one Tl(2) atom to form corner-sharing TlNa3TlV trigonal bipyramids. The Tl(1)-Tl(2) bond length is 2.08 Å. In the second Tl site, Tl(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent V(1), and one Tl(1) atom.