data_Al2TlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61
_cell_length_b   8.61
_cell_length_c   8.61
_cell_angle_alpha   21.6
_cell_angle_beta   21.6
_cell_angle_gamma   21.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlCu
_chemical_formula_sum   'Al2 Tl1 Cu1'
_cell_volume   75.84
_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
  Al  Al0  1  0.0  0.0  0.68  1.0
  Al  Al1  1  0.0  0.0  0.54  1.0
  Tl  Tl3  1  0.0  0.0  0.61  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Al2TlCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   3.23
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   102.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2TlCu
_chemical_formula_sum   'Al4 Tl2 Cu2'
_cell_volume   151.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.32  1.0
  Al  Al1  2  0.0  0.0  0.46  1.0
  Tl  Tl2  2  0.0  0.0  0.39  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0

Al Al Tl Cu
Al Al Tl Cu 0 2 o o o 0 3 o o + 1 2 o o o 2 3 o o + 3 3 o + - 3 3 + - o 3 3 + o - 
CuTlAl2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CuTlAl2 clusters. Cu(1) is bonded in a single-bond geometry to one Al(1) atom. The Cu(1)-Al(1) bond length is 2.72 Å. Tl(1) is bonded in a linear geometry to one Al(1) and one Al(2) atom. The Tl(1)-Al(1) bond length is 0.62 Å. The Tl(1)-Al(2) bond length is 0.62 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Cu(1) and one Tl(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Tl(1) atom.