data_NbTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.2
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   98.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Ir
_chemical_formula_sum   'Nb1 Tl2 Ir1'
_cell_volume   88.87
_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  0.59  0.0  0.21  1.0
  Tl  Tl2  1  0.95  0.6  0.45  1.0
  Tl  Tl3  1  0.14  0.0  0.49  1.0
  Ir  Ir0  1  0.17  0.6  0.83  1.0

data_NbTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.2
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   98.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Ir
_chemical_formula_sum   'Nb1 Tl2 Ir1'
_cell_volume   88.87
_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  Nb0  1  0.59  0.0  0.21  1.0
  Tl  Tl1  1  0.14  0.0  0.49  1.0
  Tl  Tl2  1  0.95  0.6  0.45  1.0
  Ir  Ir3  1  0.17  0.6  0.83  1.0

Nb Tl Tl Ir
NbIrTl2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1), one Ir(1), two equivalent Tl(1), and two equivalent Tl(2) atoms. There are two shorter (3.16 Å) and two longer (3.20 Å) Nb(1)-Nb(1) bond lengths. The Nb(1)-Ir(1) bond length is 3.71 Å. There is one shorter (2.57 Å) and one longer (2.94 Å) Nb(1)-Tl(1) bond length. There is one shorter (2.78 Å) and one longer (3.04 Å) Nb(1)-Tl(2) bond length. Ir(1) is bonded in a 8-coordinate geometry to one Nb(1), four equivalent Ir(1), one Tl(1), and two equivalent Tl(2) atoms. There are two shorter (3.16 Å) and two longer (3.20 Å) Ir(1)-Ir(1) bond lengths. The Ir(1)-Tl(1) bond length is 3.34 Å. There is one shorter (3.26 Å) and one longer (3.55 Å) Ir(1)-Tl(2) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 1-coordinate geometry to two equivalent Nb(1), one Ir(1), and two equivalent Tl(2) atoms. There is one shorter (1.44 Å) and one longer (2.02 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to two equivalent Nb(1), two equivalent Ir(1), and two equivalent Tl(1) atoms.