data_TiTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Ir
_chemical_formula_sum   'Ti1 Tl2 Ir1'
_cell_volume   88.16
_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
  Ti  Ti1  1  0.0  0.0  0.09  1.0
  Tl  Tl2  1  0.59  0.59  0.38  1.0
  Tl  Tl3  1  0.0  0.0  0.54  1.0
  Ir  Ir0  1  0.59  0.59  0.84  1.0

data_TiTl2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTl2Ir
_chemical_formula_sum   'Ti2 Tl4 Ir2'
_cell_volume   176.32
_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
  Ti  Ti0  2  0.0  0.0  0.09  1.0
  Tl  Tl1  2  0.0  0.0  0.54  1.0
  Tl  Tl2  2  0.09  0.5  0.38  1.0
  Ir  Ir3  2  0.09  0.5  0.84  1.0

Ti Tl Tl Ir
TiIrTl2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 3-coordinate geometry to four equivalent Ir(1) and four equivalent Tl(1) atoms. There are a spread of Ti(1)-Ir(1) bond distances ranging from 2.83-3.40 Å. There are a spread of Ti(1)-Tl(1) bond distances ranging from 3.15-3.67 Å. Ir(1) is bonded in a 11-coordinate geometry to four equivalent Ti(1), four equivalent Ir(1), and three equivalent Tl(2) atoms. All Ir(1)-Ir(1) bond lengths are 3.18 Å. There is one shorter (3.22 Å) and two longer (3.49 Å) Ir(1)-Tl(2) bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 12-coordinate geometry to four equivalent Ti(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. All Tl(1)-Tl(1) bond lengths are 3.18 Å. There are a spread of Tl(1)-Tl(2) bond distances ranging from 2.33-3.00 Å. In the second Tl site, Tl(2) is bonded in a 11-coordinate geometry to three equivalent Ir(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. All Tl(2)-Tl(2) bond lengths are 3.18 Å.