data_NbIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr2Cl
_chemical_formula_sum   'Nb1 Ir2 Cl1'
_cell_volume   66.52
_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  Nb3  1  0.0  0.0  0.87  1.0
  Ir  Ir1  1  0.03  0.0  0.07  1.0
  Ir  Ir2  1  0.03  0.0  0.67  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NbIr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr2Cl
_chemical_formula_sum   'Nb1 Ir2 Cl1'
_cell_volume   66.52
_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  0.0  0.0  0.87  1.0
  Ir  Ir1  1  0.03  0.0  0.07  1.0
  Ir  Ir2  1  0.03  0.0  0.67  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Nb Ir Ir Cl
Nb Ir Ir Cl 0 3 o o + 0 2 o o o 1 3 o o o 
NbIr2Cl is Cyanogen Chloride-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbIr2Cl cluster. Nb(1) is bonded in a distorted linear geometry to one Ir(2) and one Cl(1) atom. The Nb(1)-Ir(2) bond length is 1.56 Å. The Nb(1)-Cl(1) bond length is 1.00 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to one Cl(1) atom. The Ir(1)-Cl(1) bond length is 0.56 Å. In the second Ir site, Ir(2) is bonded in a single-bond geometry to one Nb(1) atom. Cl(1) is bonded in a linear geometry to one Nb(1) and one Ir(1) atom.