data_TlV2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlV2Se
_chemical_formula_sum   'Tl1 V2 Se1'
_cell_volume   71.35
_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
  Tl  Tl1  1  0.65  0.65  0.65  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.94  0.94  0.94  1.0
  Se  Se0  1  0.29  0.29  0.29  1.0

data_TlV2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlV2Se
_chemical_formula_sum   'Tl3 V6 Se3'
_cell_volume   214.05
_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
  Tl  Tl0  3  0.0  0.0  0.35  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  V  V2  3  0.0  0.0  0.06  1.0
  Se  Se3  3  0.0  0.0  0.71  1.0

Tl V V Se
V2TlSe crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one V(2) and four equivalent Se(1) atoms. The V(1)-V(2) bond length is 0.71 Å. There are three shorter (2.73 Å) and one longer (3.33 Å) V(1)-Se(1) bond length. In the second V site, V(2) is bonded in a single-bond geometry to one V(1) and three equivalent Se(1) atoms. All V(2)-Se(1) bond lengths are 2.70 Å. Tl(1) is bonded in a distorted trigonal planar geometry to three equivalent Se(1) atoms. All Tl(1)-Se(1) bond lengths are 2.70 Å. Se(1) is bonded in a distorted q6 geometry to three equivalent V(2), four equivalent V(1), and three equivalent Tl(1) atoms.