data_NbTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Ir
_chemical_formula_sum   'Nb1 Tl2 Ir1'
_cell_volume   89.25
_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
  Nb  Nb1  1  0.0  0.0  0.09  1.0
  Tl  Tl2  1  0.6  0.6  0.37  1.0
  Tl  Tl3  1  0.0  0.0  0.48  1.0
  Ir  Ir0  1  0.6  0.6  0.76  1.0

data_NbTl2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbTl2Ir
_chemical_formula_sum   'Nb2 Tl4 Ir2'
_cell_volume   178.49
_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
  Nb  Nb0  2  0.0  0.0  0.09  1.0
  Tl  Tl1  2  0.0  0.0  0.48  1.0
  Tl  Tl2  2  0.1  0.5  0.37  1.0
  Ir  Ir3  2  0.1  0.5  0.76  1.0

Nb Tl Tl Ir
Nb Tl Tl Ir 0 3 - - - 0 3 - o - 0 3 o - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 0 0 o + o 0 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 - o o 2 3 - - o 3 3 + o o 3 3 o + o 
NbIrTl2 crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 12-coordinate geometry to four equivalent Nb(1), three equivalent Ir(1), one Tl(2), and four equivalent Tl(1) atoms. All Nb(1)-Nb(1) bond lengths are 3.21 Å. There is one shorter (3.36 Å) and two longer (3.67 Å) Nb(1)-Ir(1) bond lengths. The Nb(1)-Tl(2) bond length is 3.34 Å. There are a spread of Nb(1)-Tl(1) bond distances ranging from 3.00-3.64 Å. Ir(1) is bonded in a 11-coordinate geometry to three equivalent Nb(1), four equivalent Ir(1), one Tl(1), and three equivalent Tl(2) atoms. All Ir(1)-Ir(1) bond lengths are 3.21 Å. The Ir(1)-Tl(1) bond length is 3.44 Å. There is one shorter (3.08 Å) and two longer (3.41 Å) Ir(1)-Tl(2) bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 1-coordinate geometry to four equivalent Nb(1), one Ir(1), and four equivalent Tl(2) atoms. There are a spread of Tl(1)-Tl(2) bond distances ranging from 2.03-2.89 Å. In the second Tl site, Tl(2) is bonded in a 7-coordinate geometry to one Nb(1), three equivalent Ir(1), and four equivalent Tl(1) atoms.