data_TlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.68
_cell_length_c   2.31
_cell_angle_alpha   78.52
_cell_angle_beta   66.34
_cell_angle_gamma   35.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2
_chemical_formula_sum   'Tl1 B2'
_cell_volume   17.1
_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  Tl2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.3  0.91  0.91  1.0
  B  B1  1  0.3  0.91  0.97  1.0

data_TlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.31
_cell_length_b   2.31
_cell_length_c   3.68
_cell_angle_alpha   101.48
_cell_angle_beta   101.48
_cell_angle_gamma   111.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2
_chemical_formula_sum   'Tl1 B2'
_cell_volume   17.1
_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  Tl0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.82  0.09  0.79  1.0
  B  B2  1  0.88  0.09  0.79  1.0

Tl B B
Tl B B 0 2 o - - 0 1 o - - 1 2 o o o 
TlB2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TlB2 cluster. Tl(1) is bonded in a distorted single-bond geometry to one B(1) atom. The Tl(1)-B(1) bond length is 0.86 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a water-like geometry to one Tl(1) and one B(2) atom. The B(1)-B(2) bond length is 0.13 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to one B(1) atom.