The material described by CsNb4Cl11 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(5), and four equivalent Cl(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(4), one Cl(5), two equivalent Cl(2), and two equivalent Cl(3) atoms to form a mixture of distorted edge and face-sharing NbCl6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(4) atoms to form distorted edge-sharing NbCl6 octahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted water-like geometry to one Cs(1) and two equivalent Nb(2) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Cs(1), one Nb(1), and one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a distorted L-shaped geometry to one Cs(1) and two equivalent Nb(1) atoms. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. In the fifth Cl site, Cl(5) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_CsNb4Cl11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.001
_cell_length_b   6.922
_cell_length_c   16.294
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   789.534
_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  0.500  0.521  0.750  1.0
  Cs  Cs1  1  0.500  0.479  0.250  1.0
  Nb  Nb2  1  0.000  0.880  0.359  1.0
  Nb  Nb3  1  0.787  0.000  0.000  1.0
  Nb  Nb4  1  0.213  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.880  0.141  1.0
  Nb  Nb6  1  0.000  0.120  0.641  1.0
  Nb  Nb7  1  0.213  0.000  0.500  1.0
  Nb  Nb8  1  0.787  0.000  0.500  1.0
  Nb  Nb9  1  0.000  0.120  0.859  1.0
  Cl  Cl10  1  0.500  0.135  0.083  1.0
  Cl  Cl11  1  0.251  0.688  0.078  1.0
  Cl  Cl12  1  0.767  0.013  0.250  1.0
  Cl  Cl13  1  0.000  0.789  0.914  1.0
  Cl  Cl14  1  0.000  0.211  0.086  1.0
  Cl  Cl15  1  0.500  0.865  0.917  1.0
  Cl  Cl16  1  0.767  0.987  0.750  1.0
  Cl  Cl17  1  0.000  0.789  0.586  1.0
  Cl  Cl18  1  0.749  0.688  0.078  1.0
  Cl  Cl19  1  0.000  0.599  0.250  1.0
  Cl  Cl20  1  0.000  0.211  0.414  1.0
  Cl  Cl21  1  0.000  0.401  0.750  1.0
  Cl  Cl22  1  0.233  0.987  0.750  1.0
  Cl  Cl23  1  0.749  0.688  0.422  1.0
  Cl  Cl24  1  0.749  0.312  0.578  1.0
  Cl  Cl25  1  0.251  0.312  0.922  1.0
  Cl  Cl26  1  0.749  0.312  0.922  1.0
  Cl  Cl27  1  0.251  0.688  0.422  1.0
  Cl  Cl28  1  0.500  0.135  0.417  1.0
  Cl  Cl29  1  0.251  0.312  0.578  1.0
  Cl  Cl30  1  0.233  0.013  0.250  1.0
  Cl  Cl31  1  0.500  0.865  0.583  1.0
[/CIF]
.
The material described by CsNb4Cl11 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(5), and four equivalent Cl(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(4), one Cl(5), two equivalent Cl(2), and two equivalent Cl(3) atoms to form a mixture of distorted edge and face-sharing NbCl6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(4) atoms to form distorted edge-sharing NbCl6 octahedra. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted water-like geometry to one Cs(1) and two equivalent Nb(2) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Cs(1), one Nb(1), and one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a distorted L-shaped geometry to one Cs(1) and two equivalent Nb(1) atoms. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. In the fifth Cl site, Cl(5) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_CsNb4Cl11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.001
_cell_length_b   6.922
_cell_length_c   16.294
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   789.534
_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  0.500  0.521  0.750  1.0
  Cs  Cs1  1  0.500  0.479  0.250  1.0
  Nb  Nb2  1  0.000  0.880  0.359  1.0
  Nb  Nb3  1  0.787  0.000  0.000  1.0
  Nb  Nb4  1  0.213  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.880  0.141  1.0
  Nb  Nb6  1  0.000  0.120  0.641  1.0
  Nb  Nb7  1  0.213  0.000  0.500  1.0
  Nb  Nb8  1  0.787  0.000  0.500  1.0
  Nb  Nb9  1  0.000  0.120  0.859  1.0
  Cl  Cl10  1  0.500  0.135  0.083  1.0
  Cl  Cl11  1  0.251  0.688  0.078  1.0
  Cl  Cl12  1  0.767  0.013  0.250  1.0
  Cl  Cl13  1  0.000  0.789  0.914  1.0
  Cl  Cl14  1  0.000  0.211  0.086  1.0
  Cl  Cl15  1  0.500  0.865  0.917  1.0
  Cl  Cl16  1  0.767  0.987  0.750  1.0
  Cl  Cl17  1  0.000  0.789  0.586  1.0
  Cl  Cl18  1  0.749  0.688  0.078  1.0
  Cl  Cl19  1  0.000  0.599  0.250  1.0
  Cl  Cl20  1  0.000  0.211  0.414  1.0
  Cl  Cl21  1  0.000  0.401  0.750  1.0
  Cl  Cl22  1  0.233  0.987  0.750  1.0
  Cl  Cl23  1  0.749  0.688  0.422  1.0
  Cl  Cl24  1  0.749  0.312  0.578  1.0
  Cl  Cl25  1  0.251  0.312  0.922  1.0
  Cl  Cl26  1  0.749  0.312  0.922  1.0
  Cl  Cl27  1  0.251  0.688  0.422  1.0
  Cl  Cl28  1  0.500  0.135  0.417  1.0
  Cl  Cl29  1  0.251  0.312  0.578  1.0
  Cl  Cl30  1  0.233  0.013  0.250  1.0
  Cl  Cl31  1  0.500  0.865  0.583  1.0
[/CIF]
.