data_TiNbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbTl
_chemical_formula_sum   'Ti1 Nb1 Tl1'
_cell_volume   72.16
_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  Ti1  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.65  0.65  0.65  1.0
  Tl  Tl2  1  0.3  0.3  0.3  1.0

data_TiNbTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiNbTl
_chemical_formula_sum   'Ti3 Nb3 Tl3'
_cell_volume   216.49
_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
  Nb  Nb1  3  0.0  0.0  0.35  1.0
  Tl  Tl2  3  0.0  0.0  0.7  1.0

Ti Nb Tl
Ti Nb Tl 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o + 1 2 o + o 1 2 + o o 
TiNbTl crystallizes in the trigonal R3m space group. Ti(1) is bonded to three equivalent Nb(1) and four equivalent Tl(1) atoms to form distorted TiNb3Tl4 hexagonal pyramids that share corners with three equivalent Tl(1)Ti4Nb3 hexagonal pyramids, corners with six equivalent Ti(1)Nb3Tl4 hexagonal pyramids, edges with three equivalent Tl(1)Ti4Nb3 hexagonal pyramids, and edges with six equivalent Ti(1)Nb3Tl4 hexagonal pyramids. All Ti(1)-Nb(1) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.48 Å) Ti(1)-Tl(1) bond length. Nb(1) is bonded in a hexagonal planar geometry to three equivalent Ti(1) and three equivalent Tl(1) atoms. All Nb(1)-Tl(1) bond lengths are 2.70 Å. Tl(1) is bonded to four equivalent Ti(1) and three equivalent Nb(1) atoms to form TlTi4Nb3 hexagonal pyramids that share corners with three equivalent Ti(1)Nb3Tl4 hexagonal pyramids, corners with six equivalent Tl(1)Ti4Nb3 hexagonal pyramids, edges with three equivalent Ti(1)Nb3Tl4 hexagonal pyramids, and edges with six equivalent Tl(1)Ti4Nb3 hexagonal pyramids.