The crystal structure described by CsNb6I11 crystallizes in the hexagonal P6_322 space group. Cs(1) is bonded to six equivalent I(1) and six equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Nb(1)I5 square pyramids, faces with two equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Nb(1)I5 square pyramids. Nb(1) is bonded to one I(2), one I(3), and three equivalent I(1) atoms to form distorted NbI5 square pyramids that share corners with two equivalent Cs(1)I12 cuboctahedra,  a cornercorner with one Nb(1)I5 square pyramid, edges with four equivalent Nb(1)I5 square pyramids, and  a faceface with one Cs(1)I12 cuboctahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Cs(1) and three equivalent Nb(1) atoms. In the second I site, I(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent Nb(1) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNb6I11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.279
_cell_length_b   11.279
_cell_length_c   12.150
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1338.460
_cell_formula_units_Z   2
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  0.000  0.000  0.250  1.0
  Cs  Cs1  1  0.000  0.000  0.750  1.0
  Nb  Nb2  1  0.482  0.677  0.347  1.0
  Nb  Nb3  1  0.518  0.195  0.653  1.0
  Nb  Nb4  1  0.195  0.518  0.347  1.0
  Nb  Nb5  1  0.482  0.805  0.153  1.0
  Nb  Nb6  1  0.805  0.482  0.847  1.0
  Nb  Nb7  1  0.323  0.805  0.347  1.0
  Nb  Nb8  1  0.805  0.323  0.653  1.0
  Nb  Nb9  1  0.677  0.195  0.847  1.0
  Nb  Nb10  1  0.677  0.482  0.653  1.0
  Nb  Nb11  1  0.323  0.518  0.153  1.0
  Nb  Nb12  1  0.518  0.323  0.847  1.0
  Nb  Nb13  1  0.195  0.677  0.153  1.0
  I  I14  1  0.974  0.623  0.659  1.0
  I  I15  1  0.623  0.974  0.341  1.0
  I  I16  1  0.351  0.377  0.341  1.0
  I  I17  1  0.377  0.351  0.659  1.0
  I  I18  1  0.649  0.623  0.841  1.0
  I  I19  1  0.284  0.000  0.500  1.0
  I  I20  1  0.716  0.716  0.500  1.0
  I  I21  1  0.974  0.351  0.841  1.0
  I  I22  1  0.377  0.026  0.841  1.0
  I  I23  1  0.351  0.974  0.159  1.0
  I  I24  1  0.716  0.000  0.000  1.0
  I  I25  1  0.333  0.667  0.958  1.0
  I  I26  1  0.333  0.667  0.542  1.0
  I  I27  1  0.667  0.333  0.042  1.0
  I  I28  1  0.026  0.377  0.159  1.0
  I  I29  1  0.284  0.284  0.000  1.0
  I  I30  1  0.649  0.026  0.659  1.0
  I  I31  1  0.026  0.649  0.341  1.0
  I  I32  1  0.623  0.649  0.159  1.0
  I  I33  1  0.000  0.716  0.000  1.0
  I  I34  1  0.000  0.284  0.500  1.0
  I  I35  1  0.667  0.333  0.458  1.0
[/CIF]
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The crystal structure described by CsNb6I11 crystallizes in the hexagonal P6_322 space group. Cs(1) is bonded to six equivalent I(1) and six equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Nb(1)I5 square pyramids, faces with two equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Nb(1)I5 square pyramids. Nb(1) is bonded to one I(2), one I(3), and three equivalent I(1) atoms to form distorted NbI5 square pyramids that share corners with two equivalent Cs(1)I12 cuboctahedra,  a cornercorner with one Nb(1)I5 square pyramid, edges with four equivalent Nb(1)I5 square pyramids, and  a faceface with one Cs(1)I12 cuboctahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Cs(1) and three equivalent Nb(1) atoms. In the second I site, I(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1) and two equivalent Nb(1) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNb6I11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.279
_cell_length_b   11.279
_cell_length_c   12.150
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1338.460
_cell_formula_units_Z   2
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  0.000  0.000  0.250  1.0
  Cs  Cs1  1  0.000  0.000  0.750  1.0
  Nb  Nb2  1  0.482  0.677  0.347  1.0
  Nb  Nb3  1  0.518  0.195  0.653  1.0
  Nb  Nb4  1  0.195  0.518  0.347  1.0
  Nb  Nb5  1  0.482  0.805  0.153  1.0
  Nb  Nb6  1  0.805  0.482  0.847  1.0
  Nb  Nb7  1  0.323  0.805  0.347  1.0
  Nb  Nb8  1  0.805  0.323  0.653  1.0
  Nb  Nb9  1  0.677  0.195  0.847  1.0
  Nb  Nb10  1  0.677  0.482  0.653  1.0
  Nb  Nb11  1  0.323  0.518  0.153  1.0
  Nb  Nb12  1  0.518  0.323  0.847  1.0
  Nb  Nb13  1  0.195  0.677  0.153  1.0
  I  I14  1  0.974  0.623  0.659  1.0
  I  I15  1  0.623  0.974  0.341  1.0
  I  I16  1  0.351  0.377  0.341  1.0
  I  I17  1  0.377  0.351  0.659  1.0
  I  I18  1  0.649  0.623  0.841  1.0
  I  I19  1  0.284  0.000  0.500  1.0
  I  I20  1  0.716  0.716  0.500  1.0
  I  I21  1  0.974  0.351  0.841  1.0
  I  I22  1  0.377  0.026  0.841  1.0
  I  I23  1  0.351  0.974  0.159  1.0
  I  I24  1  0.716  0.000  0.000  1.0
  I  I25  1  0.333  0.667  0.958  1.0
  I  I26  1  0.333  0.667  0.542  1.0
  I  I27  1  0.667  0.333  0.042  1.0
  I  I28  1  0.026  0.377  0.159  1.0
  I  I29  1  0.284  0.284  0.000  1.0
  I  I30  1  0.649  0.026  0.659  1.0
  I  I31  1  0.026  0.649  0.341  1.0
  I  I32  1  0.623  0.649  0.159  1.0
  I  I33  1  0.000  0.716  0.000  1.0
  I  I34  1  0.000  0.284  0.500  1.0
  I  I35  1  0.667  0.333  0.458  1.0
[/CIF]
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