The structure described by CsNb3SBr7 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded to one Br(2), one Br(6), one Br(7), two equivalent Br(1), two equivalent Br(3), two equivalent Br(5), and three equivalent Br(4) atoms to form distorted CsBr12 cuboctahedra that share corners with four equivalent Cs(1)Br12 cuboctahedra, corners with two equivalent Nb(2)S2Br4 octahedra, corners with five equivalent Nb(1)S2Br4 octahedra,  an edgeedge with one Nb(3)SBr5 octahedra, faces with two equivalent Cs(1)Br12 cuboctahedra,  a faceface with one Nb(2)S2Br4 octahedra, and faces with three equivalent Nb(3)SBr5 octahedra. The corner-sharing octahedral tilt angles range from 21-50°. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent S(1), one Br(2), one Br(3), one Br(6), and one Br(7) atom to form distorted NbS2Br4 octahedra that share corners with five equivalent Cs(1)Br12 cuboctahedra,  a cornercorner with one Nb(3)SBr5 octahedra, corners with two equivalent Nb(1)S2Br4 octahedra,  an edgeedge with one Nb(3)SBr5 octahedra, edges with two equivalent Nb(2)S2Br4 octahedra, and  a faceface with one Nb(2)S2Br4 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Nb site, Nb(2) is bonded to two equivalent S(1), one Br(2), one Br(5), one Br(6), and one Br(7) atom to form distorted NbS2Br4 octahedra that share corners with two equivalent Cs(1)Br12 cuboctahedra,  a cornercorner with one Nb(3)SBr5 octahedra, corners with two equivalent Nb(2)S2Br4 octahedra,  an edgeedge with one Nb(3)SBr5 octahedra, edges with two equivalent Nb(1)S2Br4 octahedra,  a faceface with one Cs(1)Br12 cuboctahedra, and  a faceface with one Nb(1)S2Br4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the third Nb site, Nb(3) is bonded to one S(1), one Br(3), one Br(4), one Br(5), and two equivalent Br(1) atoms to form distorted NbSBr5 octahedra that share  a cornercorner with one Nb(1)S2Br4 octahedra,  a cornercorner with one Nb(2)S2Br4 octahedra, corners with two equivalent Nb(3)SBr5 octahedra,  an edgeedge with one Cs(1)Br12 cuboctahedra,  an edgeedge with one Nb(1)S2Br4 octahedra,  an edgeedge with one Nb(2)S2Br4 octahedra, and faces with three equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-59°. S(1) is bonded in a distorted pentagonal planar geometry to one Nb(3), two equivalent Nb(1), and two equivalent Nb(2) atoms. There are seven inequivalent Br sites. In the first Br site, Br(7) is bonded in a distorted T-shaped geometry to one Cs(1), one Nb(1), and one Nb(2) atom. In the second Br site, Br(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent Nb(3) atoms. In the third Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1), one Nb(1), and one Nb(2) atom. In the fourth Br site, Br(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Nb(1), and one Nb(3) atom. In the fifth Br site, Br(4) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Nb(3) atom. In the sixth Br site, Br(5) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Nb(2), and one Nb(3) atom. In the seventh Br site, Br(6) is bonded in a 3-coordinate geometry to one Cs(1), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_CsNb3SBr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.210
_cell_length_b   7.144
_cell_length_c   10.187
_cell_angle_alpha   82.444
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1385.826
_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
  Cs  Cs0  1  0.406  0.767  0.883  1.0
  Cs  Cs1  1  0.094  0.267  0.883  1.0
  Cs  Cs2  1  0.906  0.733  0.117  1.0
  Cs  Cs3  1  0.594  0.233  0.117  1.0
  Nb  Nb4  1  0.829  0.135  0.577  1.0
  Nb  Nb5  1  0.671  0.036  0.577  1.0
  Nb  Nb6  1  0.171  0.464  0.423  1.0
  Nb  Nb7  1  0.671  0.635  0.577  1.0
  Nb  Nb8  1  0.331  0.213  0.174  1.0
  Nb  Nb9  1  0.669  0.787  0.826  1.0
  Nb  Nb10  1  0.329  0.365  0.423  1.0
  Nb  Nb11  1  0.169  0.713  0.174  1.0
  Nb  Nb12  1  0.171  0.865  0.423  1.0
  Nb  Nb13  1  0.831  0.287  0.826  1.0
  Nb  Nb14  1  0.829  0.536  0.577  1.0
  Nb  Nb15  1  0.329  0.964  0.423  1.0
  S  S16  1  0.763  0.817  0.672  1.0
  S  S17  1  0.263  0.683  0.328  1.0
  S  S18  1  0.737  0.317  0.672  1.0
  S  S19  1  0.237  0.183  0.328  1.0
  Br  Br20  1  0.750  0.012  0.960  1.0
  Br  Br21  1  0.417  0.139  0.559  1.0
  Br  Br22  1  0.750  0.512  0.960  1.0
  Br  Br23  1  0.077  0.951  0.239  1.0
  Br  Br24  1  0.596  0.742  0.062  1.0
  Br  Br25  1  0.423  0.949  0.237  1.0
  Br  Br26  1  0.904  0.242  0.062  1.0
  Br  Br27  1  0.750  0.124  0.363  1.0
  Br  Br28  1  0.250  0.488  0.040  1.0
  Br  Br29  1  0.404  0.258  0.938  1.0
  Br  Br30  1  0.083  0.639  0.559  1.0
  Br  Br31  1  0.577  0.549  0.761  1.0
  Br  Br32  1  0.250  0.988  0.040  1.0
  Br  Br33  1  0.923  0.049  0.761  1.0
  Br  Br34  1  0.583  0.861  0.441  1.0
  Br  Br35  1  0.917  0.361  0.441  1.0
  Br  Br36  1  0.096  0.758  0.938  1.0
  Br  Br37  1  0.250  0.876  0.637  1.0
  Br  Br38  1  0.923  0.551  0.763  1.0
  Br  Br39  1  0.098  0.144  0.536  1.0
  Br  Br40  1  0.577  0.051  0.763  1.0
  Br  Br41  1  0.750  0.624  0.363  1.0
  Br  Br42  1  0.423  0.451  0.239  1.0
  Br  Br43  1  0.902  0.856  0.464  1.0
  Br  Br44  1  0.598  0.356  0.464  1.0
  Br  Br45  1  0.250  0.376  0.637  1.0
  Br  Br46  1  0.402  0.644  0.536  1.0
  Br  Br47  1  0.077  0.449  0.237  1.0
[/CIF]
.
The structure described by CsNb3SBr7 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded to one Br(2), one Br(6), one Br(7), two equivalent Br(1), two equivalent Br(3), two equivalent Br(5), and three equivalent Br(4) atoms to form distorted CsBr12 cuboctahedra that share corners with four equivalent Cs(1)Br12 cuboctahedra, corners with two equivalent Nb(2)S2Br4 octahedra, corners with five equivalent Nb(1)S2Br4 octahedra,  an edgeedge with one Nb(3)SBr5 octahedra, faces with two equivalent Cs(1)Br12 cuboctahedra,  a faceface with one Nb(2)S2Br4 octahedra, and faces with three equivalent Nb(3)SBr5 octahedra. The corner-sharing octahedral tilt angles range from 21-50°. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent S(1), one Br(2), one Br(3), one Br(6), and one Br(7) atom to form distorted NbS2Br4 octahedra that share corners with five equivalent Cs(1)Br12 cuboctahedra,  a cornercorner with one Nb(3)SBr5 octahedra, corners with two equivalent Nb(1)S2Br4 octahedra,  an edgeedge with one Nb(3)SBr5 octahedra, edges with two equivalent Nb(2)S2Br4 octahedra, and  a faceface with one Nb(2)S2Br4 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Nb site, Nb(2) is bonded to two equivalent S(1), one Br(2), one Br(5), one Br(6), and one Br(7) atom to form distorted NbS2Br4 octahedra that share corners with two equivalent Cs(1)Br12 cuboctahedra,  a cornercorner with one Nb(3)SBr5 octahedra, corners with two equivalent Nb(2)S2Br4 octahedra,  an edgeedge with one Nb(3)SBr5 octahedra, edges with two equivalent Nb(1)S2Br4 octahedra,  a faceface with one Cs(1)Br12 cuboctahedra, and  a faceface with one Nb(1)S2Br4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the third Nb site, Nb(3) is bonded to one S(1), one Br(3), one Br(4), one Br(5), and two equivalent Br(1) atoms to form distorted NbSBr5 octahedra that share  a cornercorner with one Nb(1)S2Br4 octahedra,  a cornercorner with one Nb(2)S2Br4 octahedra, corners with two equivalent Nb(3)SBr5 octahedra,  an edgeedge with one Cs(1)Br12 cuboctahedra,  an edgeedge with one Nb(1)S2Br4 octahedra,  an edgeedge with one Nb(2)S2Br4 octahedra, and faces with three equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 53-59°. S(1) is bonded in a distorted pentagonal planar geometry to one Nb(3), two equivalent Nb(1), and two equivalent Nb(2) atoms. There are seven inequivalent Br sites. In the first Br site, Br(7) is bonded in a distorted T-shaped geometry to one Cs(1), one Nb(1), and one Nb(2) atom. In the second Br site, Br(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent Nb(3) atoms. In the third Br site, Br(2) is bonded in a 2-coordinate geometry to one Cs(1), one Nb(1), and one Nb(2) atom. In the fourth Br site, Br(3) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Nb(1), and one Nb(3) atom. In the fifth Br site, Br(4) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Nb(3) atom. In the sixth Br site, Br(5) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Nb(2), and one Nb(3) atom. In the seventh Br site, Br(6) is bonded in a 3-coordinate geometry to one Cs(1), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_CsNb3SBr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.210
_cell_length_b   7.144
_cell_length_c   10.187
_cell_angle_alpha   82.444
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1385.826
_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
  Cs  Cs0  1  0.406  0.767  0.883  1.0
  Cs  Cs1  1  0.094  0.267  0.883  1.0
  Cs  Cs2  1  0.906  0.733  0.117  1.0
  Cs  Cs3  1  0.594  0.233  0.117  1.0
  Nb  Nb4  1  0.829  0.135  0.577  1.0
  Nb  Nb5  1  0.671  0.036  0.577  1.0
  Nb  Nb6  1  0.171  0.464  0.423  1.0
  Nb  Nb7  1  0.671  0.635  0.577  1.0
  Nb  Nb8  1  0.331  0.213  0.174  1.0
  Nb  Nb9  1  0.669  0.787  0.826  1.0
  Nb  Nb10  1  0.329  0.365  0.423  1.0
  Nb  Nb11  1  0.169  0.713  0.174  1.0
  Nb  Nb12  1  0.171  0.865  0.423  1.0
  Nb  Nb13  1  0.831  0.287  0.826  1.0
  Nb  Nb14  1  0.829  0.536  0.577  1.0
  Nb  Nb15  1  0.329  0.964  0.423  1.0
  S  S16  1  0.763  0.817  0.672  1.0
  S  S17  1  0.263  0.683  0.328  1.0
  S  S18  1  0.737  0.317  0.672  1.0
  S  S19  1  0.237  0.183  0.328  1.0
  Br  Br20  1  0.750  0.012  0.960  1.0
  Br  Br21  1  0.417  0.139  0.559  1.0
  Br  Br22  1  0.750  0.512  0.960  1.0
  Br  Br23  1  0.077  0.951  0.239  1.0
  Br  Br24  1  0.596  0.742  0.062  1.0
  Br  Br25  1  0.423  0.949  0.237  1.0
  Br  Br26  1  0.904  0.242  0.062  1.0
  Br  Br27  1  0.750  0.124  0.363  1.0
  Br  Br28  1  0.250  0.488  0.040  1.0
  Br  Br29  1  0.404  0.258  0.938  1.0
  Br  Br30  1  0.083  0.639  0.559  1.0
  Br  Br31  1  0.577  0.549  0.761  1.0
  Br  Br32  1  0.250  0.988  0.040  1.0
  Br  Br33  1  0.923  0.049  0.761  1.0
  Br  Br34  1  0.583  0.861  0.441  1.0
  Br  Br35  1  0.917  0.361  0.441  1.0
  Br  Br36  1  0.096  0.758  0.938  1.0
  Br  Br37  1  0.250  0.876  0.637  1.0
  Br  Br38  1  0.923  0.551  0.763  1.0
  Br  Br39  1  0.098  0.144  0.536  1.0
  Br  Br40  1  0.577  0.051  0.763  1.0
  Br  Br41  1  0.750  0.624  0.363  1.0
  Br  Br42  1  0.423  0.451  0.239  1.0
  Br  Br43  1  0.902  0.856  0.464  1.0
  Br  Br44  1  0.598  0.356  0.464  1.0
  Br  Br45  1  0.250  0.376  0.637  1.0
  Br  Br46  1  0.402  0.644  0.536  1.0
  Br  Br47  1  0.077  0.449  0.237  1.0
[/CIF]
.