data_TiTl3F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl3F6
_chemical_formula_sum   'Ti1 Tl3 F6'
_cell_volume   201.91
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.66  0.66  0.66  1.0
  Tl  Tl2  1  0.98  0.98  0.98  1.0
  Tl  Tl3  1  0.33  0.33  0.33  1.0
  F  F4  1  0.66  0.36  0.66  1.0
  F  F5  1  0.66  0.66  0.95  1.0
  F  F6  1  0.66  0.66  0.36  1.0
  F  F7  1  0.95  0.66  0.66  1.0
  F  F8  1  0.66  0.95  0.66  1.0
  F  F9  1  0.36  0.66  0.66  1.0

data_TiTl3F6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   16.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiTl3F6
_chemical_formula_sum   'Ti3 Tl9 F18'
_cell_volume   605.72
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.02  1.0
  Tl  Tl2  3  0.0  0.0  0.34  1.0
  Tl  Tl3  3  0.0  0.0  0.67  1.0
  F  F4  9  0.1  0.2  0.24  1.0
  F  F5  9  0.2  0.1  0.44  1.0

Ti Tl Tl Tl F F F F F F
Ti Tl Tl Tl F F F F F F 0 2 - - - 0 3 o o - 0 3 o - o 0 3 - o o 1 4 o o o 1 9 o o o 1 6 o o o 1 8 o o o 1 7 o o o 1 5 o o o 1 3 + o o 1 3 o + o 1 3 o o + 2 3 + + o 2 3 + o + 2 3 o + + 3 9 o - o 3 9 o o - 3 9 o o o 3 6 - o o 3 6 o - o 3 6 o o o 3 7 - o o 3 4 - o o 3 4 o o - 3 4 o o o 3 8 o - o 3 5 o o - 4 9 o o o 4 6 o o o 5 8 o o o 5 7 o o o 6 9 o o o 7 8 o o o 
TiTlTlTlF6 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three 7440-28-0 atoms, three TiTl clusters, and three TlF6 clusters. In each TiTl cluster, Ti(1) is bonded in a single-bond geometry to one Tl(2) atom. The Ti(1)-Tl(2) bond length is 0.25 Å. Tl(2) is bonded in a single-bond geometry to one Ti(1) atom. In each TlF6 cluster, Tl(1) is bonded in a hexagonal planar geometry to three equivalent F(1) and three equivalent F(2) atoms. All Tl(1)-F(1) bond lengths are 1.96 Å. All Tl(1)-F(2) bond lengths are 1.96 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Tl(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Tl(1) atom.