data_LiTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaTl2
_chemical_formula_sum   'Li1 Ta1 Tl2'
_cell_volume   81.87
_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
  Ta  Ta1  1  0.0  0.0  0.44  1.0
  Tl  Tl2  1  0.52  0.52  0.7  1.0
  Tl  Tl3  1  0.52  0.52  0.19  1.0

data_LiTaTl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTaTl2
_chemical_formula_sum   'Li2 Ta2 Tl4'
_cell_volume   163.74
_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  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.44  1.0
  Tl  Tl2  2  0.02  0.5  0.19  1.0
  Tl  Tl3  2  0.02  0.5  0.7  1.0

Li Ta Tl Tl
LiTaTl2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent Tl(1) and four equivalent Tl(2) atoms. There are a spread of Li(1)-Tl(1) bond distances ranging from 3.41-3.50 Å. There are a spread of Li(1)-Tl(2) bond distances ranging from 2.67-2.79 Å. Ta(1) is bonded to four equivalent Ta(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form TaTa4Tl8 cuboctahedra that share corners with four equivalent Ta(1)Ta4Tl8 cuboctahedra, edges with eight equivalent Tl(1)Li4Ta4Tl4 cuboctahedra, faces with four equivalent Tl(1)Li4Ta4Tl4 cuboctahedra, and faces with eight equivalent Ta(1)Ta4Tl8 cuboctahedra. All Ta(1)-Ta(1) bond lengths are 3.04 Å. There are a spread of Ta(1)-Tl(1) bond distances ranging from 3.05-3.16 Å. There are a spread of Ta(1)-Tl(2) bond distances ranging from 3.05-3.16 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Li(1), four equivalent Ta(1), and four equivalent Tl(1) atoms to form distorted TlLi4Ta4Tl4 cuboctahedra that share corners with four equivalent Tl(1)Li4Ta4Tl4 cuboctahedra, edges with eight equivalent Ta(1)Ta4Tl8 cuboctahedra, faces with four equivalent Ta(1)Ta4Tl8 cuboctahedra, and faces with eight equivalent Tl(1)Li4Ta4Tl4 cuboctahedra. All Tl(1)-Tl(1) bond lengths are 3.04 Å. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to four equivalent Li(1) and four equivalent Ta(1) atoms.