data_LiTiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiTl2
_chemical_formula_sum   'Li1 Ti1 Tl2'
_cell_volume   82.26
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.5  0.0  0.0  1.0
  Tl  Tl2  1  0.75  0.83  0.61  1.0
  Tl  Tl3  1  0.75  0.17  0.61  1.0

data_LiTiTl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.22
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiTiTl2
_chemical_formula_sum   'Li1 Ti1 Tl2'
_cell_volume   82.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.5  1.0
  Tl  Tl2  2  0.61  0.17  0.75  1.0

Li Ti Tl Tl
LiTiTl2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1) and four equivalent Tl(1) atoms. There is one shorter (2.51 Å) and one longer (2.55 Å) Li(1)-Ti(1) bond length. There are two shorter (1.99 Å) and two longer (2.49 Å) Li(1)-Tl(1) bond lengths. Ti(1) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent Tl(1) atoms. There are two shorter (1.99 Å) and two longer (2.49 Å) Ti(1)-Tl(1) bond lengths. Tl(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Ti(1), and two equivalent Tl(1) atoms. There is one shorter (1.77 Å) and one longer (3.29 Å) Tl(1)-Tl(1) bond length.