data_NbCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87
_cell_length_b   10.29
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   133.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCl5
_chemical_formula_sum   'Nb4 Cl20'
_cell_volume   659.97
_cell_formula_units_Z   4
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  Nb20  1  0.43  0.7  0.33  1.0
  Nb  Nb21  1  0.54  0.85  0.74  1.0
  Nb  Nb22  1  0.54  0.44  0.41  1.0
  Nb  Nb23  1  0.65  0.59  0.82  1.0
  Cl  Cl0  1  0.59  0.94  0.51  1.0
  Cl  Cl1  1  0.89  0.02  0.57  1.0
  Cl  Cl2  1  0.36  0.44  0.05  1.0
  Cl  Cl3  1  0.32  0.28  0.13  1.0
  Cl  Cl4  1  0.03  0.87  0.84  1.0
  Cl  Cl5  1  0.94  0.02  0.23  1.0
  Cl  Cl6  1  0.66  0.14  0.94  1.0
  Cl  Cl7  1  0.61  0.59  0.03  1.0
  Cl  Cl8  1  0.09  0.87  0.51  1.0
  Cl  Cl9  1  0.39  0.09  0.56  1.0
  Cl  Cl10  1  0.7  0.21  0.59  1.0
  Cl  Cl11  1  1.0  0.42  0.64  1.0
  Cl  Cl12  1  0.47  0.7  0.12  1.0
  Cl  Cl13  1  0.42  0.16  0.21  1.0
  Cl  Cl14  1  0.14  0.27  0.92  1.0
  Cl  Cl15  1  0.05  0.42  0.31  1.0
  Cl  Cl16  1  0.77  0.01  0.02  1.0
  Cl  Cl17  1  0.72  0.85  0.1  1.0
  Cl  Cl18  1  0.2  0.28  0.58  1.0
  Cl  Cl19  1  0.49  0.35  0.64  1.0

data_NbCl5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.87
_cell_length_b   8.15
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.58
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbCl5
_chemical_formula_sum   'Nb4 Cl20'
_cell_volume   659.97
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.13  0.74  0.44  1.0
  Nb  Nb1  2  0.16  0.67  0.7  1.0
  Cl  Cl2  2  0.11  0.56  0.21  1.0
  Cl  Cl3  2  0.14  0.49  0.94  1.0
  Cl  Cl4  2  0.22  0.94  0.86  1.0
  Cl  Cl5  2  0.22  0.23  0.27  1.0
  Cl  Cl6  2  0.25  0.87  0.99  1.0
  Cl  Cl7  2  0.26  0.16  0.87  1.0
  Cl  Cl8  2  0.35  0.03  0.7  1.0
  Cl  Cl9  2  0.35  0.51  0.13  1.0
  Cl  Cl10  2  0.38  0.95  0.44  1.0
  Cl  Cl11  2  0.39  0.43  0.72  1.0

Nb Nb Nb Nb Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
NbCl5 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted water-like geometry to one Nb(2), one Cl(1), and one Cl(8) atom. The Nb(1)-Nb(2) bond length is 2.74 Å. The Nb(1)-Cl(1) bond length is 2.85 Å. The Nb(1)-Cl(8) bond length is 2.61 Å. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one Nb(1), one Cl(1), one Cl(10), one Cl(3), one Cl(4), one Cl(5), and one Cl(9) atom. The Nb(2)-Cl(1) bond length is 2.99 Å. The Nb(2)-Cl(10) bond length is 2.85 Å. The Nb(2)-Cl(3) bond length is 3.26 Å. The Nb(2)-Cl(4) bond length is 2.83 Å. The Nb(2)-Cl(5) bond length is 3.16 Å. The Nb(2)-Cl(9) bond length is 2.61 Å. There are ten inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Cl(10), and one Cl(2) atom. The Cl(1)-Cl(10) bond length is 2.53 Å. The Cl(1)-Cl(2) bond length is 2.12 Å. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Cl(1), one Cl(10), and one Cl(9) atom. The Cl(2)-Cl(10) bond length is 2.54 Å. The Cl(2)-Cl(9) bond length is 2.61 Å. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one Nb(2), one Cl(4), one Cl(6), and two equivalent Cl(8) atoms. The Cl(3)-Cl(4) bond length is 2.06 Å. The Cl(3)-Cl(6) bond length is 2.19 Å. There is one shorter (2.60 Å) and one longer (2.75 Å) Cl(3)-Cl(8) bond length. In the fourth Cl site, Cl(4) is bonded in a 4-coordinate geometry to one Nb(2), one Cl(3), one Cl(6), and one Cl(7) atom. The Cl(4)-Cl(6) bond length is 1.78 Å. The Cl(4)-Cl(7) bond length is 1.46 Å. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Nb(2) atom. In the sixth Cl site, Cl(6) is bonded in a 2-coordinate geometry to one Cl(3) and one Cl(4) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one Cl(4) atom. In the eighth Cl site, Cl(8) is bonded in a distorted single-bond geometry to one Nb(1) and two equivalent Cl(3) atoms. In the ninth Cl site, Cl(9) is bonded in a distorted single-bond geometry to one Nb(2) and one Cl(2) atom. In the tenth Cl site, Cl(10) is bonded in a distorted single-bond geometry to one Nb(2), one Cl(1), and one Cl(2) atom.