data_Ba2AlTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.3
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   91.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlTl
_chemical_formula_sum   'Ba2 Al1 Tl1'
_cell_volume   150.35
_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
  Ba  Ba1  1  0.04  0.15  0.99  1.0
  Ba  Ba2  1  0.96  0.15  0.39  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.91  0.0  0.19  1.0

data_Ba2AlTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.3
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   91.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlTl
_chemical_formula_sum   'Ba2 Al1 Tl1'
_cell_volume   150.35
_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
  Ba  Ba0  1  0.04  0.15  0.99  1.0
  Ba  Ba1  1  0.96  0.15  0.39  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.91  0.0  0.19  1.0

Ba Ba Al Tl
Ba Ba Al Tl 0 2 o o + 0 3 - o + 1 3 o o o 2 3 - o o 
TlBaBaAl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaAl cluster and one TlBa cluster. In the BaAl cluster, Ba(1) is bonded in a single-bond geometry to one Al(1) atom. The Ba(1)-Al(1) bond length is 0.68 Å. Al(1) is bonded in a single-bond geometry to one Ba(1) atom. In the TlBa cluster, Ba(2) is bonded in a single-bond geometry to one Tl(1) atom. The Ba(2)-Tl(1) bond length is 1.79 Å. Tl(1) is bonded in a distorted single-bond geometry to one Ba(2) atom.