data_KTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Tl
_chemical_formula_sum   'K1 Ti2 Tl1'
_cell_volume   97.69
_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
  Ti  Ti1  1  0.66  0.66  0.66  1.0
  Ti  Ti2  1  0.83  0.83  0.83  1.0
  Tl  Tl3  1  0.48  0.48  0.48  1.0

data_KTi2Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KTi2Tl
_chemical_formula_sum   'K3 Ti6 Tl3'
_cell_volume   293.08
_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
  Ti  Ti1  3  0.0  0.0  0.17  1.0
  Ti  Ti2  3  0.0  0.0  0.34  1.0
  Tl  Tl3  3  0.0  0.0  0.52  1.0

K Ti Ti Tl
KTi2Tl crystallizes in the trigonal R3m space group. K(1) is bonded in a 1-coordinate geometry to one Ti(2), three equivalent Ti(1), and three equivalent Tl(1) atoms. The K(1)-Ti(2) bond length is 2.18 Å. All K(1)-Ti(1) bond lengths are 2.99 Å. All K(1)-Tl(1) bond lengths are 3.54 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent K(1), one Ti(2), and one Tl(1) atom to form corner-sharing TiK3TiTl trigonal bipyramids. The Ti(1)-Ti(2) bond length is 2.18 Å. The Ti(1)-Tl(1) bond length is 2.18 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one K(1), one Ti(1), and three equivalent Tl(1) atoms. All Ti(2)-Tl(1) bond lengths are 2.99 Å. Tl(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Ti(1), and three equivalent Ti(2) atoms.