data_KTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl
_chemical_formula_sum   'K2 Tl2'
_cell_volume   140.3
_cell_formula_units_Z   2
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
  K  K1  1  0.06  0.06  0.06  1.0
  Tl  Tl2  1  0.19  0.19  0.19  1.0
  Tl  Tl3  1  0.12  0.12  0.12  1.0

data_KTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   14.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTl
_chemical_formula_sum   'K6 Tl6'
_cell_volume   420.91
_cell_formula_units_Z   6
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
  K  K1  3  0.0  0.0  0.94  1.0
  Tl  Tl2  3  0.0  0.0  0.81  1.0
  Tl  Tl3  3  0.0  0.0  0.88  1.0

K K Tl Tl
KTl crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one K(2) and three equivalent Tl(1) atoms to form distorted corner-sharing KKTl3 trigonal pyramids. The K(1)-K(2) bond length is 0.89 Å. All K(1)-Tl(1) bond lengths are 3.97 Å. In the second K site, K(2) is bonded in a distorted linear geometry to one K(1) and one Tl(2) atom. The K(2)-Tl(2) bond length is 0.89 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to three equivalent K(1) and one Tl(2) atom to form distorted corner-sharing TlK3Tl trigonal pyramids. The Tl(1)-Tl(2) bond length is 0.89 Å. In the second Tl site, Tl(2) is bonded in a distorted linear geometry to one K(2) and one Tl(1) atom.