data_Sc(TlB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   132.84
_cell_angle_beta   132.84
_cell_angle_gamma   68.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(TlB)2
_chemical_formula_sum   'Sc1 Tl2 B2'
_cell_volume   92.64
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.03  1.0
  Tl  Tl4  1  0.0  0.0  0.21  1.0
  B  B0  1  0.0  0.24  0.31  1.0
  B  B1  1  0.24  0.0  0.31  1.0

data_Sc(TlB)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   124.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc(TlB)2
_chemical_formula_sum   'Sc2 Tl4 B4'
_cell_volume   185.29
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.03  1.0
  Tl  Tl2  2  0.0  0.0  0.21  1.0
  B  B3  4  0.38  0.38  0.07  1.0

Sc Tl Tl B B
Sc(TlB)2 is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sc(TlB)2 clusters. Sc(1) is bonded in a single-bond geometry to one Tl(1) atom. The Sc(1)-Tl(1) bond length is 0.15 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Sc(1), one Tl(2), and two equivalent B(1) atoms. The Tl(1)-Tl(2) bond length is 1.02 Å. Both Tl(1)-B(1) bond lengths are 1.19 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Tl(1) and two equivalent B(1) atoms. Both Tl(2)-B(1) bond lengths are 1.04 Å. B(1) is bonded in a 2-coordinate geometry to one Tl(1) and one Tl(2) atom.