data_TlIn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   131.43
_cell_angle_beta   131.43
_cell_angle_gamma   71.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2B
_chemical_formula_sum   'Tl1 In2 B1'
_cell_volume   92.67
_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  Tl3  1  0.0  0.0  0.49  1.0
  In  In1  1  0.27  0.0  0.25  1.0
  In  In2  1  0.0  0.27  0.25  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TlIn2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   125.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlIn2B
_chemical_formula_sum   'Tl2 In4 B2'
_cell_volume   185.34
_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
  Tl  Tl0  2  0.01  0.5  0.51  1.0
  In  In1  4  0.39  0.36  0.02  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Tl In In B
TlIn2B crystallizes in the monoclinic Cm space group. Tl(1) is bonded in a 6-coordinate geometry to four equivalent In(1) and two equivalent B(1) atoms. There are two shorter (2.60 Å) and two longer (3.29 Å) Tl(1)-In(1) bond lengths. There is one shorter (2.72 Å) and one longer (2.80 Å) Tl(1)-B(1) bond length. In(1) is bonded in a single-bond geometry to two equivalent Tl(1) and one B(1) atom. The In(1)-B(1) bond length is 1.18 Å. B(1) is bonded in a distorted L-shaped geometry to two equivalent Tl(1) and two equivalent In(1) atoms.