data_KTl4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl4Ru
_chemical_formula_sum   'K1 Tl4 Ru1'
_cell_volume   173.48
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.33  0.33  0.52  1.0
  Tl  Tl3  1  0.33  0.52  0.33  1.0
  Tl  Tl4  1  0.52  0.33  0.33  1.0
  Tl  Tl5  1  0.52  0.52  0.52  1.0
  Ru  Ru1  1  0.21  0.21  0.21  1.0

data_KTl4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTl4Ru
_chemical_formula_sum   'K3 Tl12 Ru3'
_cell_volume   520.43
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Tl  Tl1  9  0.06  0.13  0.61  1.0
  Tl  Tl2  3  0.0  0.0  0.48  1.0
  Ru  Ru3  3  0.0  0.0  0.79  1.0

K Tl Tl Tl Tl Ru
K Tl Tl Tl Tl Ru 0 3 - o o 0 2 o - o 0 1 o o - 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
KRuTl4 crystallizes in the trigonal R3m space group. K(1) is bonded to one Ru(1), three equivalent Tl(1), and three equivalent Tl(2) atoms to form distorted corner-sharing KTl6Ru tetrahedra. The K(1)-Ru(1) bond length is 3.27 Å. All K(1)-Tl(1) bond lengths are 3.06 Å. All K(1)-Tl(2) bond lengths are 4.23 Å. Ru(1) is bonded in a 4-coordinate geometry to one K(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. All Ru(1)-Tl(1) bond lengths are 2.86 Å. All Ru(1)-Tl(2) bond lengths are 3.63 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one K(1), one Ru(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 2.10 Å. Both Tl(1)-Tl(1) bond lengths are 1.21 Å. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Ru(1), and three equivalent Tl(1) atoms.