The crystal structure described by Cs4Sc6CCl13 crystallizes in the tetragonal I4_1/amd space group. Cs(1) is bonded in a 10-coordinate geometry to one Cl(4), two equivalent Cl(3), three equivalent Cl(2), and four equivalent Cl(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one C(1), one Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form a mixture of distorted corner and edge-sharing ScCCl5 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Sc site, Sc(2) is bonded to one C(1), one Cl(4), two equivalent Cl(1), and two equivalent Cl(3) atoms to form a mixture of distorted corner and edge-sharing ScCCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. C(1) is bonded to two equivalent Sc(2) and four equivalent Sc(1) atoms to form CSc6 octahedra that share corners with two equivalent Cl(4)Cs4Sc2 octahedra, corners with four equivalent Cl(3)Cs2Sc3 trigonal bipyramids, and edges with four equivalent Cl(3)Cs2Sc3 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Sc(1), and one Sc(2) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to three equivalent Cs(1) and two equivalent Sc(1) atoms. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1), one Sc(2), and two equivalent Sc(1) atoms to form distorted ClCs2Sc3 trigonal bipyramids that share  a cornercorner with one C(1)Sc6 octahedra, corners with three equivalent Cl(3)Cs2Sc3 trigonal bipyramids,  an edgeedge with one C(1)Sc6 octahedra,  an edgeedge with one Cl(3)Cs2Sc3 trigonal bipyramid, and  a faceface with one Cl(4)Cs4Sc2 octahedra. The corner-sharing octahedra are not tilted. In the fourth Cl site, Cl(4) is bonded to four equivalent Cs(1) and two equivalent Sc(2) atoms to form ClCs4Sc2 octahedra that share corners with two equivalent C(1)Sc6 octahedra and faces with four equivalent Cl(3)Cs2Sc3 trigonal bipyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Cs4Sc6CCl13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.178
_cell_length_b   12.178
_cell_length_c   12.178
_cell_angle_alpha   100.757
_cell_angle_beta   100.757
_cell_angle_gamma   128.809
_symmetry_Int_Tables_number   1
_cell_volume   1269.297
_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  0.345  0.345  0.690  1.0
  Cs  Cs1  1  0.655  0.345  0.000  1.0
  Cs  Cs2  1  0.655  0.655  0.310  1.0
  Cs  Cs3  1  0.595  0.405  0.500  1.0
  Cs  Cs4  1  0.905  0.095  0.500  1.0
  Cs  Cs5  1  0.345  0.655  0.000  1.0
  Cs  Cs6  1  0.595  0.095  0.190  1.0
  Cs  Cs7  1  0.905  0.405  0.810  1.0
  Sc  Sc8  1  0.002  0.146  0.145  1.0
  Sc  Sc9  1  0.396  0.752  0.645  1.0
  Sc  Sc10  1  0.107  0.752  0.355  1.0
  Sc  Sc11  1  0.214  0.214  0.000  1.0
  Sc  Sc12  1  0.002  0.857  0.855  1.0
  Sc  Sc13  1  0.036  0.536  0.500  1.0
  Sc  Sc14  1  0.464  0.964  0.500  1.0
  Sc  Sc15  1  0.854  0.998  0.855  1.0
  Sc  Sc16  1  0.786  0.786  0.000  1.0
  Sc  Sc17  1  0.143  0.998  0.145  1.0
  Sc  Sc18  1  0.248  0.604  0.355  1.0
  Sc  Sc19  1  0.248  0.893  0.645  1.0
  C  C20  1  0.000  0.000  0.000  1.0
  C  C21  1  0.250  0.750  0.500  1.0
  Cl  Cl22  1  0.754  0.921  0.167  1.0
  Cl  Cl23  1  0.835  0.165  0.000  1.0
  Cl  Cl24  1  0.165  0.835  0.000  1.0
  Cl  Cl25  1  0.247  0.081  0.834  1.0
  Cl  Cl26  1  0.496  0.829  0.333  1.0
  Cl  Cl27  1  0.413  0.246  0.167  1.0
  Cl  Cl28  1  0.586  0.753  0.834  1.0
  Cl  Cl29  1  0.919  0.753  0.166  1.0
  Cl  Cl30  1  0.664  0.997  0.666  1.0
  Cl  Cl31  1  0.415  0.915  0.830  1.0
  Cl  Cl32  1  0.247  0.414  0.166  1.0
  Cl  Cl33  1  0.003  0.669  0.666  1.0
  Cl  Cl34  1  0.496  0.163  0.667  1.0
  Cl  Cl35  1  0.835  0.835  0.670  1.0
  Cl  Cl36  1  0.415  0.585  0.500  1.0
  Cl  Cl37  1  0.079  0.246  0.833  1.0
  Cl  Cl38  1  0.750  0.250  0.500  1.0
  Cl  Cl39  1  0.171  0.504  0.667  1.0
  Cl  Cl40  1  0.003  0.336  0.334  1.0
  Cl  Cl41  1  0.165  0.165  0.330  1.0
  Cl  Cl42  1  0.085  0.585  0.170  1.0
  Cl  Cl43  1  0.754  0.587  0.833  1.0
  Cl  Cl44  1  0.085  0.915  0.500  1.0
  Cl  Cl45  1  0.331  0.997  0.334  1.0
  Cl  Cl46  1  0.837  0.504  0.333  1.0
  Cl  Cl47  1  0.500  0.500  0.000  1.0
[/CIF]
.
The crystal structure described by Cs4Sc6CCl13 crystallizes in the tetragonal I4_1/amd space group. Cs(1) is bonded in a 10-coordinate geometry to one Cl(4), two equivalent Cl(3), three equivalent Cl(2), and four equivalent Cl(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one C(1), one Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form a mixture of distorted corner and edge-sharing ScCCl5 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Sc site, Sc(2) is bonded to one C(1), one Cl(4), two equivalent Cl(1), and two equivalent Cl(3) atoms to form a mixture of distorted corner and edge-sharing ScCCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. C(1) is bonded to two equivalent Sc(2) and four equivalent Sc(1) atoms to form CSc6 octahedra that share corners with two equivalent Cl(4)Cs4Sc2 octahedra, corners with four equivalent Cl(3)Cs2Sc3 trigonal bipyramids, and edges with four equivalent Cl(3)Cs2Sc3 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Sc(1), and one Sc(2) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to three equivalent Cs(1) and two equivalent Sc(1) atoms. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1), one Sc(2), and two equivalent Sc(1) atoms to form distorted ClCs2Sc3 trigonal bipyramids that share  a cornercorner with one C(1)Sc6 octahedra, corners with three equivalent Cl(3)Cs2Sc3 trigonal bipyramids,  an edgeedge with one C(1)Sc6 octahedra,  an edgeedge with one Cl(3)Cs2Sc3 trigonal bipyramid, and  a faceface with one Cl(4)Cs4Sc2 octahedra. The corner-sharing octahedra are not tilted. In the fourth Cl site, Cl(4) is bonded to four equivalent Cs(1) and two equivalent Sc(2) atoms to form ClCs4Sc2 octahedra that share corners with two equivalent C(1)Sc6 octahedra and faces with four equivalent Cl(3)Cs2Sc3 trigonal bipyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Cs4Sc6CCl13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.178
_cell_length_b   12.178
_cell_length_c   12.178
_cell_angle_alpha   100.757
_cell_angle_beta   100.757
_cell_angle_gamma   128.809
_symmetry_Int_Tables_number   1
_cell_volume   1269.297
_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  0.345  0.345  0.690  1.0
  Cs  Cs1  1  0.655  0.345  0.000  1.0
  Cs  Cs2  1  0.655  0.655  0.310  1.0
  Cs  Cs3  1  0.595  0.405  0.500  1.0
  Cs  Cs4  1  0.905  0.095  0.500  1.0
  Cs  Cs5  1  0.345  0.655  0.000  1.0
  Cs  Cs6  1  0.595  0.095  0.190  1.0
  Cs  Cs7  1  0.905  0.405  0.810  1.0
  Sc  Sc8  1  0.002  0.146  0.145  1.0
  Sc  Sc9  1  0.396  0.752  0.645  1.0
  Sc  Sc10  1  0.107  0.752  0.355  1.0
  Sc  Sc11  1  0.214  0.214  0.000  1.0
  Sc  Sc12  1  0.002  0.857  0.855  1.0
  Sc  Sc13  1  0.036  0.536  0.500  1.0
  Sc  Sc14  1  0.464  0.964  0.500  1.0
  Sc  Sc15  1  0.854  0.998  0.855  1.0
  Sc  Sc16  1  0.786  0.786  0.000  1.0
  Sc  Sc17  1  0.143  0.998  0.145  1.0
  Sc  Sc18  1  0.248  0.604  0.355  1.0
  Sc  Sc19  1  0.248  0.893  0.645  1.0
  C  C20  1  0.000  0.000  0.000  1.0
  C  C21  1  0.250  0.750  0.500  1.0
  Cl  Cl22  1  0.754  0.921  0.167  1.0
  Cl  Cl23  1  0.835  0.165  0.000  1.0
  Cl  Cl24  1  0.165  0.835  0.000  1.0
  Cl  Cl25  1  0.247  0.081  0.834  1.0
  Cl  Cl26  1  0.496  0.829  0.333  1.0
  Cl  Cl27  1  0.413  0.246  0.167  1.0
  Cl  Cl28  1  0.586  0.753  0.834  1.0
  Cl  Cl29  1  0.919  0.753  0.166  1.0
  Cl  Cl30  1  0.664  0.997  0.666  1.0
  Cl  Cl31  1  0.415  0.915  0.830  1.0
  Cl  Cl32  1  0.247  0.414  0.166  1.0
  Cl  Cl33  1  0.003  0.669  0.666  1.0
  Cl  Cl34  1  0.496  0.163  0.667  1.0
  Cl  Cl35  1  0.835  0.835  0.670  1.0
  Cl  Cl36  1  0.415  0.585  0.500  1.0
  Cl  Cl37  1  0.079  0.246  0.833  1.0
  Cl  Cl38  1  0.750  0.250  0.500  1.0
  Cl  Cl39  1  0.171  0.504  0.667  1.0
  Cl  Cl40  1  0.003  0.336  0.334  1.0
  Cl  Cl41  1  0.165  0.165  0.330  1.0
  Cl  Cl42  1  0.085  0.585  0.170  1.0
  Cl  Cl43  1  0.754  0.587  0.833  1.0
  Cl  Cl44  1  0.085  0.915  0.500  1.0
  Cl  Cl45  1  0.331  0.997  0.334  1.0
  Cl  Cl46  1  0.837  0.504  0.333  1.0
  Cl  Cl47  1  0.500  0.500  0.000  1.0
[/CIF]
.