data_NbTlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlIn
_chemical_formula_sum   'Nb1 Tl1 In1'
_cell_volume   78.84
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.7  0.7  0.7  1.0
  In  In0  1  0.4  0.4  0.4  1.0

data_NbTlIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbTlIn
_chemical_formula_sum   'Nb3 Tl3 In3'
_cell_volume   236.51
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.3  1.0
  In  In2  3  0.0  0.0  0.6  1.0

Nb Tl In
Nb Tl In 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 
NbTlIn is half-Heusler structured and crystallizes in the trigonal R3m space group. Nb(1) is bonded to four equivalent Tl(1) and three equivalent In(1) atoms to form distorted NbTl4In3 hexagonal pyramids that share corners with six equivalent Tl(1)Nb4In4 hexagonal bipyramids, corners with four equivalent In(1)Nb3Tl4 hexagonal pyramids, corners with six equivalent Nb(1)Tl4In3 hexagonal pyramids, edges with three equivalent Tl(1)Nb4In4 hexagonal bipyramids, edges with six equivalent Nb(1)Tl4In3 hexagonal pyramids, and edges with six equivalent In(1)Nb3Tl4 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (3.52 Å) Nb(1)-Tl(1) bond length. All Nb(1)-In(1) bond lengths are 2.90 Å. Tl(1) is bonded to four equivalent Nb(1) and four equivalent In(1) atoms to form distorted TlNb4In4 hexagonal bipyramids that share corners with six equivalent Nb(1)Tl4In3 hexagonal pyramids, corners with six equivalent In(1)Nb3Tl4 hexagonal pyramids, edges with twelve equivalent Tl(1)Nb4In4 hexagonal bipyramids, edges with three equivalent Nb(1)Tl4In3 hexagonal pyramids, and edges with three equivalent In(1)Nb3Tl4 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (3.52 Å) Tl(1)-In(1) bond length. In(1) is bonded to three equivalent Nb(1) and four equivalent Tl(1) atoms to form distorted InNb3Tl4 hexagonal pyramids that share corners with six equivalent Tl(1)Nb4In4 hexagonal bipyramids, corners with four equivalent Nb(1)Tl4In3 hexagonal pyramids, corners with six equivalent In(1)Nb3Tl4 hexagonal pyramids, edges with three equivalent Tl(1)Nb4In4 hexagonal bipyramids, edges with six equivalent Nb(1)Tl4In3 hexagonal pyramids, and edges with six equivalent In(1)Nb3Tl4 hexagonal pyramids.