data_NbIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr2Cl
_chemical_formula_sum   'Nb1 Ir2 Cl1'
_cell_volume   71.68
_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  0.46  1.0
  Ir  Ir1  1  0.61  0.61  0.06  1.0
  Ir  Ir2  1  0.61  0.61  0.85  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NbIr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbIr2Cl
_chemical_formula_sum   'Nb2 Ir4 Cl2'
_cell_volume   143.36
_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  0.46  1.0
  Ir  Ir1  2  0.11  0.5  0.06  1.0
  Ir  Ir2  2  0.11  0.5  0.85  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Nb Ir Ir Cl
NbIr2Cl crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 11-coordinate geometry to four equivalent Nb(1), three equivalent Ir(1), three equivalent Ir(2), and one Cl(1) atom. All Nb(1)-Nb(1) bond lengths are 3.22 Å. There is one shorter (3.24 Å) and two longer (3.58 Å) Nb(1)-Ir(1) bond lengths. There is one shorter (3.24 Å) and two longer (3.58 Å) Nb(1)-Ir(2) bond lengths. The Nb(1)-Cl(1) bond length is 3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to three equivalent Nb(1), one Ir(2), and four equivalent Cl(1) atoms. The Ir(1)-Ir(2) bond length is 1.48 Å. There are a spread of Ir(1)-Cl(1) bond distances ranging from 1.83-2.81 Å. In the second Ir site, Ir(2) is bonded in a 2-coordinate geometry to three equivalent Nb(1), one Ir(1), and four equivalent Cl(1) atoms. There are a spread of Ir(2)-Cl(1) bond distances ranging from 2.06-2.97 Å. Cl(1) is bonded in a 9-coordinate geometry to one Nb(1), four equivalent Ir(1), and four equivalent Ir(2) atoms.