data_TlB2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Pd
_chemical_formula_sum   'Tl1 B2 Pd1'
_cell_volume   61.89
_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  0.58  0.58  0.86  1.0
  B  B0  1  0.0  0.0  0.04  1.0
  B  B1  1  0.58  0.58  0.39  1.0
  Pd  Pd2  1  0.0  0.0  0.05  1.0

data_TlB2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlB2Pd
_chemical_formula_sum   'Tl2 B4 Pd2'
_cell_volume   123.79
_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  0.08  0.5  0.86  1.0
  B  B1  2  0.0  0.0  0.04  1.0
  B  B2  2  0.08  0.5  0.39  1.0
  Pd  Pd3  2  0.0  0.0  0.05  1.0

Tl B B Pd
Tl B B Pd 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 1 o o + 0 1 o + + 0 1 + o + 0 1 + + + 0 2 o o + 0 2 o o o 1 3 o o o 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 
PdTlB2 crystallizes in the monoclinic Cm space group. Pd(1) is bonded in a single-bond geometry to one B(1) and one B(2) atom. The Pd(1)-B(1) bond length is 0.05 Å. The Pd(1)-B(2) bond length is 2.84 Å. Tl(1) is bonded in a 5-coordinate geometry to one B(2) and four equivalent B(1) atoms. The Tl(1)-B(2) bond length is 2.91 Å. There are a spread of Tl(1)-B(1) bond distances ranging from 2.21-2.82 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Pd(1) and four equivalent Tl(1) atoms. In the second B site, B(2) is bonded in a distorted bent 150 degrees geometry to one Pd(1) and one Tl(1) atom.