data_BaTiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   3.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiTl2
_chemical_formula_sum   'Ba1 Ti1 Tl2'
_cell_volume   116.46
_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  0.54  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.77  0.38  0.73  1.0
  Tl  Tl3  1  0.77  0.62  0.73  1.0

data_BaTiTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   106.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiTl2
_chemical_formula_sum   'Ba1 Ti1 Tl2'
_cell_volume   116.46
_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  0.54  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.73  0.77  0.38  1.0
  Tl  Tl3  1  0.73  0.77  0.62  1.0

Ba Ti Tl Tl
Ba Ti Tl Tl 0 3 o - - 0 2 o o - 0 1 + o o 1 3 - - - 1 2 - o - 2 3 o o o 
BaTiTl2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Tl(2), and two equivalent Tl(1) atoms. There is one shorter (2.73 Å) and one longer (3.20 Å) Ba(1)-Ti(1) bond length. The Ba(1)-Tl(2) bond length is 3.09 Å. There is one shorter (2.46 Å) and one longer (3.39 Å) Ba(1)-Tl(1) bond length. Ti(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Tl(2) atom. The Ti(1)-Tl(2) bond length is 2.46 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.43 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ti(1), and one Tl(1) atom.