data_TlRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.5
_cell_length_b   9.5
_cell_length_c   9.5
_cell_angle_alpha   17.39
_cell_angle_beta   17.39
_cell_angle_gamma   17.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRe2Ir
_chemical_formula_sum   'Tl1 Re2 Ir1'
_cell_volume   66.83
_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  0.0  0.0  0.01  1.0
  Re  Re1  1  0.0  0.0  0.05  1.0
  Re  Re2  1  0.0  0.0  0.23  1.0
  Ir  Ir0  1  0.0  0.0  0.86  1.0

data_TlRe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   2.87
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlRe2Ir
_chemical_formula_sum   'Tl2 Re4 Ir2'
_cell_volume   133.67
_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
  Tl  Tl0  2  0.0  0.0  0.99  1.0
  Re  Re1  2  0.0  0.0  0.77  1.0
  Re  Re2  2  0.0  0.0  0.95  1.0
  Ir  Ir3  2  0.0  0.0  0.14  1.0

Tl Re Re Ir
Tl Re Re Ir 0 1 o o o 0 3 o o - 1 2 o o o 
Re2IrTl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Re2IrTl clusters. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a single-bond geometry to one Re(2) and one Tl(1) atom. The Re(1)-Re(2) bond length is 1.72 Å. The Re(1)-Tl(1) bond length is 0.40 Å. In the second Re site, Re(2) is bonded in a single-bond geometry to one Re(1) atom. Ir(1) is bonded in a single-bond geometry to one Tl(1) atom. The Ir(1)-Tl(1) bond length is 1.45 Å. Tl(1) is bonded in a distorted linear geometry to one Re(1) and one Ir(1) atom.