data_CaTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Tl
_chemical_formula_sum   'Ca1 Ti2 Tl1'
_cell_volume   89.2
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.2  0.31  1.0
  Ti  Ti2  1  0.2  0.0  0.31  1.0
  Tl  Tl3  1  0.2  0.2  0.0  1.0

data_CaTi2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTi2Tl
_chemical_formula_sum   'Ca2 Ti4 Tl2'
_cell_volume   178.39
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  4  0.1  0.1  0.31  1.0
  Tl  Tl2  2  0.2  0.0  0.0  1.0

Ca Ti Ti Tl
CaTi2Tl is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaTi2Tl clusters. Ca(1) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and one Tl(1) atom. Both Ca(1)-Ti(1) bond lengths are 1.68 Å. The Ca(1)-Tl(1) bond length is 1.21 Å. Ti(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one Tl(1) atom. The Ti(1)-Ti(1) bond length is 1.21 Å. The Ti(1)-Tl(1) bond length is 1.68 Å. Tl(1) is bonded in a single-bond geometry to one Ca(1) and two equivalent Ti(1) atoms.