data_BaTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   124.36
_cell_angle_beta   124.36
_cell_angle_gamma   82.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Tl
_chemical_formula_sum   'Ba1 Ti2 Tl1'
_cell_volume   104.76
_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  0.0  0.0  0.08  1.0
  Ti  Ti1  1  0.0  0.53  0.04  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.53  0.0  0.04  1.0

data_BaTi2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.43
_cell_angle_alpha   117.82
_cell_angle_beta   117.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Tl
_chemical_formula_sum   'Ba1 Ti2 Tl1'
_cell_volume   104.76
_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  0.08  0.08  0.08  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.51  0.04  0.51  1.0
  Tl  Tl3  1  0.04  0.51  0.51  1.0

Ba Ti Ti Tl
Ba Ti Ti Tl 0 2 o o o 0 1 o - o 0 1 o o o 0 3 o o o 0 3 - o o 1 2 o + o 1 2 o o o 2 3 o o o 2 3 - o o 
BaTi2Tl is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaTi2Tl cluster. Ba(1) is bonded in a single-bond geometry to one Ti(1), one Ti(2), and one Tl(1) atom. The Ba(1)-Ti(1) bond length is 2.42 Å. The Ba(1)-Ti(2) bond length is 0.43 Å. The Ba(1)-Tl(1) bond length is 2.42 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ba(1) atom. Tl(1) is bonded in a distorted single-bond geometry to one Ba(1) atom.