The material structure described by K16PdTl22 crystallizes in the trigonal R32 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Tl(2), one Tl(4), one Tl(5), one Tl(6), and three equivalent Tl(3) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(3), one Tl(6), and three equivalent Tl(4) atoms. In the third K site, K(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tl(2) and six equivalent Tl(3) atoms. In the fourth K site, K(4) is bonded in a distorted hexagonal planar geometry to three equivalent Tl(1) and six equivalent Tl(4) atoms. Pd(1) is bonded in a distorted trigonal bipyramidal geometry to two equivalent Tl(5), three equivalent Tl(1), and six equivalent Tl(4) atoms. There are six inequivalent Tl sites. In the first Tl site, Tl(5) is bonded in a distorted single-bond geometry to three equivalent K(1), one Pd(1), and three equivalent Tl(4) atoms. In the second Tl site, Tl(6) is bonded in a 12-coordinate geometry to three equivalent K(1), three equivalent K(2), three equivalent Tl(2), and three equivalent Tl(3) atoms. In the third Tl site, Tl(1) is bonded in a 1-coordinate geometry to two equivalent K(2), two equivalent K(4), one Pd(1), and four equivalent Tl(4) atoms. In the fourth Tl site, Tl(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent K(3), two equivalent Tl(6), and four equivalent Tl(3) atoms. In the fifth Tl site, Tl(3) is bonded in a 10-coordinate geometry to one K(2), two equivalent K(3), three equivalent K(1), one Tl(3), one Tl(6), and two equivalent Tl(2) atoms. In the sixth Tl site, Tl(4) is bonded in a 11-coordinate geometry to one K(1), two equivalent K(4), three equivalent K(2), one Pd(1), one Tl(4), one Tl(5), and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_K16Tl22Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.318
_cell_length_b   10.318
_cell_length_c   18.490
_cell_angle_alpha   90.000
_cell_angle_beta   106.201
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   1613.693
_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
  K  K0  1  0.026  0.824  0.433  1.0
  K  K1  1  0.257  0.149  0.433  1.0
  K  K2  1  0.582  0.593  0.433  1.0
  K  K3  1  0.041  0.646  0.938  1.0
  K  K4  1  0.584  0.313  0.938  1.0
  K  K5  1  0.252  0.102  0.938  1.0
  K  K6  1  0.959  0.187  0.562  1.0
  K  K7  1  0.748  0.854  0.562  1.0
  K  K8  1  0.416  0.398  0.562  1.0
  K  K9  1  0.974  0.351  0.067  1.0
  K  K10  1  0.418  0.676  0.067  1.0
  K  K11  1  0.743  0.907  0.067  1.0
  K  K12  1  0.845  0.578  0.267  1.0
  K  K13  1  0.845  0.077  0.768  1.0
  K  K14  1  0.155  0.423  0.732  1.0
  K  K15  1  0.155  0.922  0.233  1.0
  Tl  Tl16  1  0.233  0.017  0.750  1.0
  Tl  Tl17  1  0.767  0.750  0.750  1.0
  Tl  Tl18  1  0.500  0.483  0.750  1.0
  Tl  Tl19  1  0.282  0.250  0.250  1.0
  Tl  Tl20  1  0.500  0.468  0.250  1.0
  Tl  Tl21  1  0.718  0.032  0.250  1.0
  Tl  Tl22  1  0.573  0.917  0.344  1.0
  Tl  Tl23  1  0.262  0.510  0.344  1.0
  Tl  Tl24  1  0.854  0.229  0.344  1.0
  Tl  Tl25  1  0.570  0.996  0.844  1.0
  Tl  Tl26  1  0.840  0.434  0.844  1.0
  Tl  Tl27  1  0.278  0.726  0.844  1.0
  Tl  Tl28  1  0.430  0.066  0.656  1.0
  Tl  Tl29  1  0.722  0.504  0.656  1.0
  Tl  Tl30  1  0.160  0.774  0.656  1.0
  Tl  Tl31  1  0.427  0.990  0.156  1.0
  Tl  Tl32  1  0.146  0.583  0.156  1.0
  Tl  Tl33  1  0.738  0.271  0.156  1.0
  Tl  Tl34  1  0.391  0.805  0.586  1.0
  Tl  Tl35  1  0.397  0.302  0.095  1.0
  Tl  Tl36  1  0.603  0.198  0.405  1.0
  Tl  Tl37  1  0.609  0.695  0.914  1.0
  Pd  Pd38  1  0.500  0.750  0.750  1.0
[/CIF]
.
The material structure described by K16PdTl22 crystallizes in the trigonal R32 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Tl(2), one Tl(4), one Tl(5), one Tl(6), and three equivalent Tl(3) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(3), one Tl(6), and three equivalent Tl(4) atoms. In the third K site, K(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tl(2) and six equivalent Tl(3) atoms. In the fourth K site, K(4) is bonded in a distorted hexagonal planar geometry to three equivalent Tl(1) and six equivalent Tl(4) atoms. Pd(1) is bonded in a distorted trigonal bipyramidal geometry to two equivalent Tl(5), three equivalent Tl(1), and six equivalent Tl(4) atoms. There are six inequivalent Tl sites. In the first Tl site, Tl(5) is bonded in a distorted single-bond geometry to three equivalent K(1), one Pd(1), and three equivalent Tl(4) atoms. In the second Tl site, Tl(6) is bonded in a 12-coordinate geometry to three equivalent K(1), three equivalent K(2), three equivalent Tl(2), and three equivalent Tl(3) atoms. In the third Tl site, Tl(1) is bonded in a 1-coordinate geometry to two equivalent K(2), two equivalent K(4), one Pd(1), and four equivalent Tl(4) atoms. In the fourth Tl site, Tl(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent K(3), two equivalent Tl(6), and four equivalent Tl(3) atoms. In the fifth Tl site, Tl(3) is bonded in a 10-coordinate geometry to one K(2), two equivalent K(3), three equivalent K(1), one Tl(3), one Tl(6), and two equivalent Tl(2) atoms. In the sixth Tl site, Tl(4) is bonded in a 11-coordinate geometry to one K(1), two equivalent K(4), three equivalent K(2), one Pd(1), one Tl(4), one Tl(5), and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_K16Tl22Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.318
_cell_length_b   10.318
_cell_length_c   18.490
_cell_angle_alpha   90.000
_cell_angle_beta   106.201
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   1613.693
_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
  K  K0  1  0.026  0.824  0.433  1.0
  K  K1  1  0.257  0.149  0.433  1.0
  K  K2  1  0.582  0.593  0.433  1.0
  K  K3  1  0.041  0.646  0.938  1.0
  K  K4  1  0.584  0.313  0.938  1.0
  K  K5  1  0.252  0.102  0.938  1.0
  K  K6  1  0.959  0.187  0.562  1.0
  K  K7  1  0.748  0.854  0.562  1.0
  K  K8  1  0.416  0.398  0.562  1.0
  K  K9  1  0.974  0.351  0.067  1.0
  K  K10  1  0.418  0.676  0.067  1.0
  K  K11  1  0.743  0.907  0.067  1.0
  K  K12  1  0.845  0.578  0.267  1.0
  K  K13  1  0.845  0.077  0.768  1.0
  K  K14  1  0.155  0.423  0.732  1.0
  K  K15  1  0.155  0.922  0.233  1.0
  Tl  Tl16  1  0.233  0.017  0.750  1.0
  Tl  Tl17  1  0.767  0.750  0.750  1.0
  Tl  Tl18  1  0.500  0.483  0.750  1.0
  Tl  Tl19  1  0.282  0.250  0.250  1.0
  Tl  Tl20  1  0.500  0.468  0.250  1.0
  Tl  Tl21  1  0.718  0.032  0.250  1.0
  Tl  Tl22  1  0.573  0.917  0.344  1.0
  Tl  Tl23  1  0.262  0.510  0.344  1.0
  Tl  Tl24  1  0.854  0.229  0.344  1.0
  Tl  Tl25  1  0.570  0.996  0.844  1.0
  Tl  Tl26  1  0.840  0.434  0.844  1.0
  Tl  Tl27  1  0.278  0.726  0.844  1.0
  Tl  Tl28  1  0.430  0.066  0.656  1.0
  Tl  Tl29  1  0.722  0.504  0.656  1.0
  Tl  Tl30  1  0.160  0.774  0.656  1.0
  Tl  Tl31  1  0.427  0.990  0.156  1.0
  Tl  Tl32  1  0.146  0.583  0.156  1.0
  Tl  Tl33  1  0.738  0.271  0.156  1.0
  Tl  Tl34  1  0.391  0.805  0.586  1.0
  Tl  Tl35  1  0.397  0.302  0.095  1.0
  Tl  Tl36  1  0.603  0.198  0.405  1.0
  Tl  Tl37  1  0.609  0.695  0.914  1.0
  Pd  Pd38  1  0.500  0.750  0.750  1.0
[/CIF]
.