data_AlTl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Au
_chemical_formula_sum   'Al1 Tl2 Au1'
_cell_volume   96.08
_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  0.64  0.64  0.64  1.0
  Tl  Tl3  1  0.45  0.45  0.45  1.0
  Au  Au1  1  0.82  0.82  0.82  1.0

data_AlTl2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlTl2Au
_chemical_formula_sum   'Al3 Tl6 Au3'
_cell_volume   288.24
_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  0.36  1.0
  Tl  Tl2  3  0.0  0.0  0.55  1.0
  Au  Au3  3  0.0  0.0  0.18  1.0

Al Tl Tl Au
AuTl2Al crystallizes in the trigonal R3m space group. Au(1) is bonded to one Tl(1), three equivalent Tl(2), and one Al(1) atom to form distorted AuAlTl4 trigonal bipyramids that share corners with six equivalent Au(1)AlTl4 trigonal bipyramids and  a cornercorner with one Tl(2)TlAu3 trigonal pyramid. The Au(1)-Tl(1) bond length is 2.30 Å. All Au(1)-Tl(2) bond lengths are 2.99 Å. The Au(1)-Al(1) bond length is 2.30 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Au(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 2.30 Å. In the second Tl site, Tl(2) is bonded to three equivalent Au(1) and one Tl(1) atom to form distorted TlTlAu3 trigonal pyramids that share  a cornercorner with one Au(1)AlTl4 trigonal bipyramid and corners with six equivalent Tl(2)TlAu3 trigonal pyramids. Al(1) is bonded in a single-bond geometry to one Au(1) atom.