data_LiTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15
_cell_length_b   9.15
_cell_length_c   9.15
_cell_angle_alpha   22.72
_cell_angle_beta   22.72
_cell_angle_gamma   22.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2As
_chemical_formula_sum   'Li1 Tl2 As1'
_cell_volume   100.32
_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  0.41  1.0
  Tl  Tl2  1  0.0  0.0  0.25  1.0
  Tl  Tl3  1  0.0  0.0  0.33  1.0
  As  As0  1  0.0  0.0  0.12  1.0

data_LiTl2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   3.61
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   103.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTl2As
_chemical_formula_sum   'Li2 Tl4 As2'
_cell_volume   200.64
_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
  Li  Li0  2  0.0  0.0  0.59  1.0
  Tl  Tl1  2  0.0  0.0  0.67  1.0
  Tl  Tl2  2  0.0  0.0  0.75  1.0
  As  As3  2  0.0  0.0  0.88  1.0

Li Tl Tl As
LiTl2As is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiTl2As clusters. Li(1) is bonded in a single-bond geometry to one Tl(2) atom. The Li(1)-Tl(2) bond length is 0.70 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a linear geometry to one Tl(2) and one As(1) atom. The Tl(1)-Tl(2) bond length is 0.79 Å. The Tl(1)-As(1) bond length is 1.20 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Li(1) and one Tl(1) atom. As(1) is bonded in a single-bond geometry to one Tl(1) atom.