The compound described by Cs5Nb2S4Cl9 crystallizes in the orthorhombic Immm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent S(1), one Cl(3), three equivalent Cl(2), and four equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded to two equivalent Cl(3) and four equivalent Cl(2) atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. S(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Nb(1), and one S(1) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Cs(2), three equivalent Cs(1), and one Nb(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Cs5Nb2S4Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.430
_cell_length_b   10.430
_cell_length_c   10.430
_cell_angle_alpha   138.931
_cell_angle_beta   119.747
_cell_angle_gamma   75.517
_symmetry_Int_Tables_number   1
_cell_volume   631.762
_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
  Cs  Cs0  1  0.443  0.664  0.779  1.0
  Cs  Cs1  1  0.885  0.664  0.221  1.0
  Cs  Cs2  1  0.500  0.000  0.500  1.0
  Cs  Cs3  1  0.557  0.336  0.221  1.0
  Cs  Cs4  1  0.115  0.336  0.779  1.0
  Nb  Nb5  1  0.089  0.089  0.000  1.0
  Nb  Nb6  1  0.911  0.911  0.000  1.0
  S  S7  1  0.096  0.756  0.852  1.0
  S  S8  1  0.904  0.756  0.661  1.0
  S  S9  1  0.904  0.244  0.148  1.0
  S  S10  1  0.096  0.244  0.339  1.0
  Cl  Cl11  1  0.202  0.965  0.763  1.0
  Cl  Cl12  1  0.627  0.871  0.756  1.0
  Cl  Cl13  1  0.798  0.035  0.237  1.0
  Cl  Cl14  1  0.373  0.129  0.244  1.0
  Cl  Cl15  1  0.115  0.871  0.244  1.0
  Cl  Cl16  1  0.202  0.439  0.237  1.0
  Cl  Cl17  1  0.798  0.561  0.763  1.0
  Cl  Cl18  1  0.885  0.129  0.756  1.0
  Cl  Cl19  1  0.500  0.500  0.000  1.0
[/CIF]
.
The compound described by Cs5Nb2S4Cl9 crystallizes in the orthorhombic Immm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent S(1), one Cl(3), three equivalent Cl(2), and four equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded to two equivalent Cl(3) and four equivalent Cl(2) atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. S(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Nb(1), and one S(1) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Cs(2), three equivalent Cs(1), and one Nb(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Cs5Nb2S4Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.430
_cell_length_b   10.430
_cell_length_c   10.430
_cell_angle_alpha   138.931
_cell_angle_beta   119.747
_cell_angle_gamma   75.517
_symmetry_Int_Tables_number   1
_cell_volume   631.762
_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
  Cs  Cs0  1  0.443  0.664  0.779  1.0
  Cs  Cs1  1  0.885  0.664  0.221  1.0
  Cs  Cs2  1  0.500  0.000  0.500  1.0
  Cs  Cs3  1  0.557  0.336  0.221  1.0
  Cs  Cs4  1  0.115  0.336  0.779  1.0
  Nb  Nb5  1  0.089  0.089  0.000  1.0
  Nb  Nb6  1  0.911  0.911  0.000  1.0
  S  S7  1  0.096  0.756  0.852  1.0
  S  S8  1  0.904  0.756  0.661  1.0
  S  S9  1  0.904  0.244  0.148  1.0
  S  S10  1  0.096  0.244  0.339  1.0
  Cl  Cl11  1  0.202  0.965  0.763  1.0
  Cl  Cl12  1  0.627  0.871  0.756  1.0
  Cl  Cl13  1  0.798  0.035  0.237  1.0
  Cl  Cl14  1  0.373  0.129  0.244  1.0
  Cl  Cl15  1  0.115  0.871  0.244  1.0
  Cl  Cl16  1  0.202  0.439  0.237  1.0
  Cl  Cl17  1  0.798  0.561  0.763  1.0
  Cl  Cl18  1  0.885  0.129  0.756  1.0
  Cl  Cl19  1  0.500  0.500  0.000  1.0
[/CIF]
.