data_Li2HfTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.47
_cell_angle_alpha   95.49
_cell_angle_beta   95.49
_cell_angle_gamma   33.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfTl
_chemical_formula_sum   'Li2 Hf1 Tl1'
_cell_volume   82.15
_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  0.41  0.0  0.37  1.0
  Li  Li2  1  0.06  0.0  0.07  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.74  0.0  0.72  1.0

data_Li2HfTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   5.23
_cell_length_c   5.47
_cell_angle_alpha   95.49
_cell_angle_beta   90.0
_cell_angle_gamma   106.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfTl
_chemical_formula_sum   'Li2 Hf1 Tl1'
_cell_volume   82.15
_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  0.59  0.63  1.0
  Li  Li1  1  0.0  0.94  0.93  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.26  0.28  1.0

Li Li Hf Tl
Li2HfTl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li2HfTl cluster. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Li(1)-Tl(1) bond length is 2.44 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Hf(1) atom. The Li(2)-Hf(1) bond length is 0.49 Å. Hf(1) is bonded in a distorted single-bond geometry to one Li(2) and one Tl(1) atom. The Hf(1)-Tl(1) bond length is 1.95 Å. Tl(1) is bonded in a linear geometry to one Li(1) and one Hf(1) atom.