data_AlTl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Pd
_chemical_formula_sum   'Al1 Tl2 Pd1'
_cell_volume   83.37
_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  0.2  0.2  0.2  1.0
  Tl  Tl3  1  0.73  0.73  0.73  1.0
  Pd  Pd1  1  0.47  0.47  0.47  1.0

data_AlTl2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlTl2Pd
_chemical_formula_sum   'Al3 Tl6 Pd3'
_cell_volume   250.1
_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  0.27  1.0
  Tl  Tl2  3  0.0  0.0  0.8  1.0
  Pd  Pd3  3  0.0  0.0  0.53  1.0

Al Tl Tl Pd
Al Tl Tl Pd 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
PdTl2Al is Heusler structured and crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 11-coordinate geometry to four equivalent Tl(1), four equivalent Tl(2), and three equivalent Al(1) atoms. There are three shorter (2.94 Å) and one longer (3.20 Å) Pd(1)-Tl(1) bond length. There are three shorter (2.94 Å) and one longer (3.20 Å) Pd(1)-Tl(2) bond length. All Pd(1)-Al(1) bond lengths are 3.26 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to four equivalent Pd(1) and four equivalent Al(1) atoms. There is one shorter (2.41 Å) and three longer (3.25 Å) Tl(1)-Al(1) bond lengths. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to four equivalent Pd(1) and four equivalent Al(1) atoms. There are three shorter (2.94 Å) and one longer (3.20 Å) Tl(2)-Al(1) bond length. Al(1) is bonded in a 11-coordinate geometry to three equivalent Pd(1), four equivalent Tl(1), and four equivalent Tl(2) atoms.