data_NdTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTi2Tl
_chemical_formula_sum   'Nd1 Ti2 Tl1'
_cell_volume   84.71
_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
  Nd  Nd0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.74  0.74  0.74  1.0
  Ti  Ti2  1  0.23  0.23  0.23  1.0
  Tl  Tl3  1  0.49  0.49  0.49  1.0

data_NdTi2Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdTi2Tl
_chemical_formula_sum   'Nd3 Ti6 Tl3'
_cell_volume   254.13
_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
  Nd  Nd0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.26  1.0
  Ti  Ti2  3  0.0  0.0  0.77  1.0
  Tl  Tl3  3  0.0  0.0  0.51  1.0

Nd Ti Ti Tl
Nd Ti Ti Tl 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
NdTi2Tl is Heusler structured and crystallizes in the trigonal R3m space group. Nd(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1), four equivalent Ti(2), and six equivalent Tl(1) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Nd(1)-Ti(1) bond length. There is one shorter (2.76 Å) and three longer (3.11 Å) Nd(1)-Ti(2) bond lengths. There are three shorter (3.39 Å) and three longer (3.59 Å) Nd(1)-Tl(1) bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted body-centered cubic geometry to four equivalent Nd(1) and four equivalent Tl(1) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Ti(1)-Tl(1) bond length. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Tl(1) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Ti(2)-Tl(1) bond length. Tl(1) is bonded in a 14-coordinate geometry to six equivalent Nd(1), four equivalent Ti(1), and four equivalent Ti(2) atoms.