data_KTl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2Cr
_chemical_formula_sum   'K1 Tl2 Cr1'
_cell_volume   115.43
_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  K1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.8  0.8  0.8  1.0
  Tl  Tl3  1  0.86  0.86  0.86  1.0
  Cr  Cr0  1  0.93  0.93  0.93  1.0

data_KTl2Cr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   13.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTl2Cr
_chemical_formula_sum   'K3 Tl6 Cr3'
_cell_volume   346.28
_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  3  0.0  0.0  0.14  1.0
  Tl  Tl2  3  0.0  0.0  0.2  1.0
  Cr  Cr3  3  0.0  0.0  0.07  1.0

K Tl Tl Cr
KCrTl2 crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to one Cr(1) and three equivalent Tl(1) atoms. The K(1)-Cr(1) bond length is 0.91 Å. All K(1)-Tl(1) bond lengths are 3.60 Å. Cr(1) is bonded in a distorted linear geometry to one K(1) and one Tl(2) atom. The Cr(1)-Tl(2) bond length is 0.91 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 tetrahedra. The Tl(1)-Tl(2) bond length is 0.91 Å. In the second Tl site, Tl(2) is bonded in a linear geometry to one Cr(1) and one Tl(1) atom.