data_LiCaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaTl2
_chemical_formula_sum   'Li1 Ca1 Tl2'
_cell_volume   104.35
_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  Li1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.62  0.0  0.0  1.0
  Tl  Tl2  1  0.81  0.9  0.9  1.0
  Tl  Tl3  1  0.81  0.1  0.9  1.0

data_LiCaTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   92.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaTl2
_chemical_formula_sum   'Li1 Ca1 Tl2'
_cell_volume   104.35
_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
  Ca  Ca1  1  0.0  0.62  0.0  1.0
  Tl  Tl2  1  0.9  0.81  0.1  1.0
  Tl  Tl3  1  0.9  0.81  0.9  1.0

Li Ca Tl Tl
Li Ca Tl Tl 0 2 - - - 0 3 - o - 1 2 o - - 1 3 o o - 2 3 o + o 
LiCaTl2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiCaTl2 cluster. Li(1) is bonded in a 2-coordinate geometry to one Tl(1) and one Tl(2) atom. The Li(1)-Tl(1) bond length is 1.17 Å. The Li(1)-Tl(2) bond length is 1.21 Å. Ca(1) is bonded in a 2-coordinate geometry to one Tl(1) and one Tl(2) atom. The Ca(1)-Tl(1) bond length is 1.21 Å. The Ca(1)-Tl(2) bond length is 1.17 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Li(1), one Ca(1), and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.05 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Li(1), one Ca(1), and one Tl(1) atom.