data_Tl3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   8.95
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Pd
_chemical_formula_sum   'Tl12 Pd4'
_cell_volume   418.03
_cell_formula_units_Z   4
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  Tl4  1  0.14  0.71  0.73  1.0
  Tl  Tl5  1  0.55  0.24  0.89  1.0
  Tl  Tl6  1  0.83  0.71  0.44  1.0
  Tl  Tl7  1  0.24  0.24  0.6  1.0
  Tl  Tl8  1  0.35  0.43  0.12  1.0
  Tl  Tl9  1  0.34  0.53  0.95  1.0
  Tl  Tl10  1  0.04  0.0  0.38  1.0
  Tl  Tl11  1  0.03  0.95  0.21  1.0
  Tl  Tl12  1  0.03  0.53  0.21  1.0
  Tl  Tl13  1  0.04  0.43  0.38  1.0
  Tl  Tl14  1  0.34  0.95  0.95  1.0
  Tl  Tl15  1  0.35  0.0  0.12  1.0
  Pd  Pd0  1  0.49  0.71  0.4  1.0
  Pd  Pd1  1  0.57  0.24  0.23  1.0
  Pd  Pd2  1  0.8  0.71  0.1  1.0
  Pd  Pd3  1  0.88  0.24  0.93  1.0

data_Tl3Pd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.33
_cell_length_b   7.38
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tl3Pd
_chemical_formula_sum   'Tl12 Pd4'
_cell_volume   418.03
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.05  0.84  0.05  1.0
  Tl  Tl1  2  0.05  0.84  0.47  1.0
  Tl  Tl2  2  0.21  0.85  0.95  1.0
  Tl  Tl3  2  0.21  0.85  0.53  1.0
  Tl  Tl4  2  0.27  0.64  0.24  1.0
  Tl  Tl5  2  0.44  0.05  0.76  1.0
  Pd  Pd6  2  0.07  0.38  0.76  1.0
  Pd  Pd7  2  0.23  0.3  0.24  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Pd Pd Pd Pd
PdTl3 crystallizes in the triclinic P-1 space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), and one Tl(6) atom. The Pd(1)-Tl(1) bond length is 3.34 Å. The Pd(1)-Tl(2) bond length is 2.48 Å. The Pd(1)-Tl(3) bond length is 3.29 Å. The Pd(1)-Tl(6) bond length is 3.29 Å. In the second Pd site, Pd(2) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), and one Tl(6) atom. The Pd(2)-Tl(1) bond length is 3.40 Å. The Pd(2)-Tl(2) bond length is 2.16 Å. The Pd(2)-Tl(3) bond length is 2.46 Å. The Pd(2)-Tl(6) bond length is 2.77 Å. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Pd(1), one Pd(2), one Tl(2), one Tl(4), and one Tl(5) atom. The Tl(1)-Tl(2) bond length is 2.94 Å. The Tl(1)-Tl(4) bond length is 2.65 Å. The Tl(1)-Tl(5) bond length is 2.94 Å. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to one Pd(1), one Pd(2), and one Tl(1) atom. In the third Tl site, Tl(3) is bonded in a 2-coordinate geometry to one Pd(1), one Pd(2), and one Tl(4) atom. The Tl(3)-Tl(4) bond length is 1.37 Å. In the fourth Tl site, Tl(4) is bonded in a distorted single-bond geometry to one Tl(1) and one Tl(3) atom. In the fifth Tl site, Tl(5) is bonded in a single-bond geometry to one Tl(1) and one Tl(6) atom. The Tl(5)-Tl(6) bond length is 1.14 Å. In the sixth Tl site, Tl(6) is bonded in a 1-coordinate geometry to one Pd(1), one Pd(2), and one Tl(5) atom.