data_Li2TlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlIr
_chemical_formula_sum   'Li2 Tl1 Ir1'
_cell_volume   66.0
_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  0.64  0.64  0.03  1.0
  Li  Li2  1  0.0  0.0  0.38  1.0
  Tl  Tl3  1  0.64  0.64  0.12  1.0
  Ir  Ir0  1  0.0  0.0  0.8  1.0

data_Li2TlIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TlIr
_chemical_formula_sum   'Li4 Tl2 Ir2'
_cell_volume   131.99
_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  0.38  1.0
  Li  Li1  2  0.14  0.5  0.03  1.0
  Tl  Tl2  2  0.14  0.5  0.12  1.0
  Ir  Ir3  2  0.0  0.0  0.8  1.0

Li Li Tl Ir
Li Li Tl Ir 0 2 o o o 0 1 + + o 0 3 + + - 0 3 + o - 0 3 o + - 1 2 - - o 1 2 - o o 1 2 o - o 1 3 o o o 2 3 + + - 
Li2IrTl crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1) and one Tl(1) atom. There is one shorter (2.15 Å) and two longer (2.77 Å) Li(1)-Ir(1) bond lengths. The Li(1)-Tl(1) bond length is 0.60 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Ir(1) and one Tl(1) atom. The Li(2)-Ir(1) bond length is 2.61 Å. The Li(2)-Tl(1) bond length is 2.28 Å. Ir(1) is bonded in a 4-coordinate geometry to one Li(2) and three equivalent Li(1) atoms. Tl(1) is bonded in a single-bond geometry to one Li(1) and one Li(2) atom.