data_TlZnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.94
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZnB2
_chemical_formula_sum   'Tl1 Zn1 B2'
_cell_volume   71.99
_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  0.57  0.0  0.84  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.33  0.97  0.68  1.0
  B  B1  1  0.81  0.97  0.0  1.0

data_TlZnB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.94
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZnB2
_chemical_formula_sum   'Tl1 Zn1 B2'
_cell_volume   71.99
_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  0.57  0.0  0.84  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.33  0.97  0.68  1.0
  B  B3  1  0.81  0.97  0.0  1.0

Tl Zn B B
Tl Zn B B 0 2 o - o 0 3 o - + 1 3 - - o 
ZnTlB2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZnTlB2 cluster. Zn(1) is bonded in a single-bond geometry to one B(2) atom. The Zn(1)-B(2) bond length is 0.63 Å. Tl(1) is bonded in a distorted linear geometry to one B(1) and one B(2) atom. The Tl(1)-B(1) bond length is 1.19 Å. The Tl(1)-B(2) bond length is 1.19 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Tl(1) atom. In the second B site, B(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one Tl(1) atom.