data_AlTlTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTlTe
_chemical_formula_sum   'Al1 Tl1 Te1'
_cell_volume   94.8
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.81  0.81  0.81  1.0
  Te  Te1  1  0.43  0.43  0.43  1.0

data_AlTlTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlTlTe
_chemical_formula_sum   'Al3 Tl3 Te3'
_cell_volume   284.4
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.19  1.0
  Te  Te2  3  0.0  0.0  0.57  1.0

Al Tl Te
TlAlTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Tl(1) is bonded to one Al(1) and three equivalent Te(1) atoms to form distorted TlAlTe3 tetrahedra that share corners with three equivalent Al(1)TlTe3 tetrahedra, corners with six equivalent Tl(1)AlTe3 tetrahedra, and edges with three equivalent Al(1)TlTe3 tetrahedra. The Tl(1)-Al(1) bond length is 2.39 Å. All Tl(1)-Te(1) bond lengths are 3.01 Å. Al(1) is bonded to one Tl(1) and three equivalent Te(1) atoms to form AlTlTe3 tetrahedra that share corners with three equivalent Tl(1)AlTe3 tetrahedra, corners with six equivalent Al(1)TlTe3 tetrahedra, and edges with three equivalent Tl(1)AlTe3 tetrahedra. All Al(1)-Te(1) bond lengths are 3.19 Å. Te(1) is bonded in a distorted hexagonal planar geometry to three equivalent Tl(1) and three equivalent Al(1) atoms.