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   72.22
_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  0.96  0.96  0.96  1.0
  Tl  Tl2  1  0.31  0.31  0.31  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   216.66
_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  0.04  1.0
  Tl  Tl2  3  0.0  0.0  0.69  1.0

Ti Nb Tl
TiNbTl crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to one Nb(1) and four equivalent Tl(1) atoms. The Ti(1)-Nb(1) bond length is 0.48 Å. There are three shorter (2.72 Å) and one longer (3.50 Å) Ti(1)-Tl(1) bond length. Nb(1) is bonded in a single-bond geometry to one 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 a mixture of edge and corner-sharing TlTi4Nb3 hexagonal pyramids.