data_TlSiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSiIr2
_chemical_formula_sum   'Tl1 Si1 Ir2'
_cell_volume   67.19
_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
  Tl  Tl3  1  0.61  0.61  0.61  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.23  0.23  0.23  1.0
  Ir  Ir1  1  0.84  0.84  0.84  1.0

data_TlSiIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlSiIr2
_chemical_formula_sum   'Tl3 Si3 Ir6'
_cell_volume   201.56
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Tl  Tl0  3  0.0  0.0  0.39  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.16  1.0
  Ir  Ir3  3  0.0  0.0  0.77  1.0

Tl Si Ir Ir
Tl Si Ir Ir 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 - - - 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 2 3 - - o 2 3 - o - 2 3 o - - 
Ir2TlSi is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to three equivalent Tl(1) and one Si(1) atom. All Ir(1)-Tl(1) bond lengths are 2.70 Å. The Ir(1)-Si(1) bond length is 2.53 Å. In the second Ir site, Ir(2) is bonded in a 2-coordinate geometry to four equivalent Tl(1) and one Si(1) atom. There is one shorter (2.53 Å) and three longer (2.89 Å) Ir(2)-Tl(1) bond lengths. The Ir(2)-Si(1) bond length is 1.79 Å. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Ir(1), four equivalent Ir(2), and three equivalent Si(1) atoms. All Tl(1)-Si(1) bond lengths are 2.70 Å. Si(1) is bonded in a distorted single-bond geometry to one Ir(1), one Ir(2), and three equivalent Tl(1) atoms.