data_LiNbTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbTl3
_chemical_formula_sum   'Li1 Nb1 Tl3'
_cell_volume   122.65
_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
  Li  Li4  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.48  0.48  0.48  1.0
  Tl  Tl0  1  0.0  0.48  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.48  1.0
  Tl  Tl2  1  0.48  0.0  0.0  1.0

data_LiNbTl3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiNbTl3
_chemical_formula_sum   'Li3 Nb3 Tl9'
_cell_volume   367.95
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.48  1.0
  Tl  Tl2  9  0.17  0.34  0.83  1.0

Li Nb Tl Tl Tl
LiNbTl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to six equivalent Tl(1) atoms to form LiTl6 octahedra that share corners with six equivalent Li(1)Tl6 octahedra and faces with eight equivalent Nb(1)Tl12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.41 Å) and three longer (2.56 Å) Li(1)-Tl(1) bond lengths. Nb(1) is bonded to twelve equivalent Tl(1) atoms to form NbTl12 cuboctahedra that share corners with twelve equivalent Nb(1)Tl12 cuboctahedra, faces with six equivalent Nb(1)Tl12 cuboctahedra, and faces with eight equivalent Li(1)Tl6 octahedra. There are a spread of Nb(1)-Tl(1) bond distances ranging from 3.40-3.62 Å. Tl(1) is bonded in a linear geometry to two equivalent Li(1) and four equivalent Nb(1) atoms.