data_TlB2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   148.57
_cell_angle_beta   148.57
_cell_angle_gamma   45.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Pd
_chemical_formula_sum   'Tl1 B2 Pd1'
_cell_volume   60.94
_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  0.65  0.81  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.65  0.0  0.81  1.0
  Pd  Pd2  1  0.0  0.0  0.62  1.0

data_TlB2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.08
_cell_angle_alpha   105.71
_cell_angle_beta   105.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Pd
_chemical_formula_sum   'Tl1 B2 Pd1'
_cell_volume   60.94
_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  0.84  0.65  0.84  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.19  0.0  0.84  1.0
  Pd  Pd3  1  0.38  0.0  0.38  1.0

Tl B B Pd
Tl B B Pd 0 1 o + + 0 3 o o o 0 3 o + + 0 3 o + o 1 2 - o - 1 3 + o o 1 3 o + o 1 3 o o - 2 3 + o + 2 3 + o o 2 3 o o o 3 3 + o + 3 3 o + + 
PdTlB2 crystallizes in the triclinic P1 space group. Pd(1) is bonded in a 2-coordinate geometry to one Tl(1) and one B(1) atom. The Pd(1)-Tl(1) bond length is 3.00 Å. The Pd(1)-B(1) bond length is 2.33 Å. Tl(1) is bonded in a 1-coordinate geometry to one Pd(1), one B(1), and three equivalent B(2) atoms. The Tl(1)-B(1) bond length is 1.30 Å. There is one shorter (1.64 Å) and two longer (2.43 Å) Tl(1)-B(2) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Pd(1), one Tl(1), and one B(2) atom. The B(1)-B(2) bond length is 1.30 Å. In the second B site, B(2) is bonded in a 4-coordinate geometry to three equivalent Tl(1) and one B(1) atom.