data_TiTlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlTe2
_chemical_formula_sum   'Ti1 Tl1 Te2'
_cell_volume   105.81
_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  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.88  0.88  0.88  1.0
  Te  Te0  1  0.75  0.75  0.75  1.0
  Te  Te1  1  0.63  0.63  0.63  1.0

data_TiTlTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   13.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiTlTe2
_chemical_formula_sum   'Ti3 Tl3 Te6'
_cell_volume   317.43
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.12  1.0
  Te  Te2  3  0.0  0.0  0.25  1.0
  Te  Te3  3  0.0  0.0  0.37  1.0

Ti Tl Te Te
Ti Tl Te Te 0 1 - - - 1 2 o o o 2 3 o o o 
TiTlTe2 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to one Tl(1) and three equivalent Te(2) atoms. The Ti(1)-Tl(1) bond length is 1.60 Å. All Ti(1)-Te(2) bond lengths are 3.10 Å. Tl(1) is bonded in a distorted linear geometry to one Ti(1), one Te(1), and three equivalent Te(2) atoms. The Tl(1)-Te(1) bond length is 1.60 Å. All Tl(1)-Te(2) bond lengths are 3.27 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 1-coordinate geometry to one Tl(1) and one Te(2) atom. The Te(1)-Te(2) bond length is 1.60 Å. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to three equivalent Ti(1), three equivalent Tl(1), and one Te(1) atom.