data_TiTlCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlCd2
_chemical_formula_sum   'Ti1 Tl1 Cd2'
_cell_volume   87.59
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.98  0.0  0.0  1.0
  Cd  Cd0  1  0.49  0.69  0.59  1.0
  Cd  Cd1  1  0.49  0.31  0.59  1.0

data_TiTlCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   114.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlCd2
_chemical_formula_sum   'Ti1 Tl1 Cd2'
_cell_volume   87.59
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.98  0.0  1.0
  Cd  Cd2  1  0.59  0.49  0.69  1.0
  Cd  Cd3  1  0.59  0.49  0.31  1.0

Ti Tl Cd Cd
Ti Tl Cd Cd 0 1 - o o 2 3 o o o 
TiCd2Tl crystallizes in the triclinic P1 space group. Ti(1) is bonded in a single-bond geometry to two equivalent Cd(2) and one Tl(1) atom. There is one shorter (2.85 Å) and one longer (3.14 Å) Ti(1)-Cd(2) bond length. The Ti(1)-Tl(1) bond length is 0.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to two equivalent Cd(1), two equivalent Cd(2), and two equivalent Tl(1) atoms. Both Cd(1)-Cd(1) bond lengths are 3.18 Å. There is one shorter (2.05 Å) and one longer (3.45 Å) Cd(1)-Cd(2) bond length. There is one shorter (2.85 Å) and one longer (3.14 Å) Cd(1)-Tl(1) bond length. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Cd(1), and two equivalent Cd(2) atoms. Both Cd(2)-Cd(2) bond lengths are 3.18 Å. Tl(1) is bonded in a single-bond geometry to one Ti(1) and two equivalent Cd(1) atoms.