data_Nb2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReCl
_chemical_formula_sum   'Nb2 Re1 Cl1'
_cell_volume   69.53
_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  0.52  0.52  0.07  1.0
  Nb  Nb2  1  0.52  0.52  0.41  1.0
  Re  Re3  1  0.0  0.0  0.74  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Nb2ReCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2ReCl
_chemical_formula_sum   'Nb4 Re2 Cl2'
_cell_volume   139.05
_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  0.02  0.5  0.07  1.0
  Nb  Nb1  2  0.02  0.5  0.41  1.0
  Re  Re2  2  0.0  0.0  0.74  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Nb Nb Re Cl
Nb2ReCl crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one Nb(2) and four equivalent Cl(1) atoms. The Nb(1)-Nb(2) bond length is 2.49 Å. There are a spread of Nb(1)-Cl(1) bond distances ranging from 2.13-2.33 Å. In the second Nb site, Nb(2) is bonded in a 9-coordinate geometry to one Nb(1), four equivalent Nb(2), and four equivalent Re(1) atoms. All Nb(2)-Nb(2) bond lengths are 3.05 Å. There are a spread of Nb(2)-Re(1) bond distances ranging from 3.23-3.37 Å. Re(1) is bonded in a single-bond geometry to four equivalent Nb(2) and one Cl(1) atom. The Re(1)-Cl(1) bond length is 1.94 Å. Cl(1) is bonded to four equivalent Nb(1) and one Re(1) atom to form a mixture of distorted corner and edge-sharing ClNb4Re trigonal bipyramids.