The compound described by CsSbSI2 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one I(3), one I(6), two equivalent I(1), and two equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one S(1), one I(3), one I(5), one I(6), two equivalent I(1), and two equivalent I(2) atoms. In the third Cs site, Cs(3) is bonded in a 11-coordinate geometry to two equivalent S(2), one I(3), one I(5), one I(6), two equivalent I(1), two equivalent I(4), and two equivalent I(7) atoms. In the fourth Cs site, Cs(4) is bonded to one S(1), two equivalent S(2), one I(3), one I(5), one I(6), two equivalent I(1), two equivalent I(4), and two equivalent I(7) atoms to form distorted corner-sharing CsS3I9 cuboctahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(2), and one I(4) atom. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), one I(1), one I(5), one I(6), and one I(7) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Cs(3), one Cs(4), one Sb(1), and one Sb(2) atom. In the third S site, S(3) is bonded in a linear geometry to two equivalent Sb(2) atoms. There are seven inequivalent I sites. In the first I site, I(4) is bonded to two equivalent Cs(3), two equivalent Cs(4), and two equivalent Sb(1) atoms to form distorted ICs4Sb2 octahedra that share corners with two equivalent I(2)Cs4Sb2 octahedra, corners with four equivalent I(6)Cs4Sb2 octahedra, corners with four equivalent I(7)Cs4Sb2 octahedra, corners with four equivalent I(1)Cs4Sb square pyramids, edges with two equivalent I(4)Cs4Sb2 octahedra, edges with two equivalent I(7)Cs4Sb2 octahedra, and edges with two equivalent I(1)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 2-59°. In the second I site, I(5) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(3), one Cs(4), and two equivalent Sb(2) atoms. In the third I site, I(6) is bonded to one Cs(1), one Cs(2), one Cs(3), one Cs(4), and two equivalent Sb(2) atoms to form distorted ICs4Sb2 octahedra that share corners with four equivalent I(2)Cs4Sb2 octahedra, corners with four equivalent I(4)Cs4Sb2 octahedra, corners with four equivalent I(1)Cs4Sb square pyramids, faces with two equivalent I(7)Cs4Sb2 octahedra, and faces with two equivalent I(1)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 58-59°. In the fourth I site, I(7) is bonded to two equivalent Cs(3), two equivalent Cs(4), and two equivalent Sb(2) atoms to form ICs4Sb2 octahedra that share corners with four equivalent I(4)Cs4Sb2 octahedra, corners with four equivalent I(1)Cs4Sb square pyramids, edges with two equivalent I(4)Cs4Sb2 octahedra, edges with two equivalent I(7)Cs4Sb2 octahedra, faces with two equivalent I(6)Cs4Sb2 octahedra, and faces with two equivalent I(1)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the fifth I site, I(1) is bonded to one Cs(1), one Cs(2), one Cs(3), one Cs(4), and one Sb(2) atom to form distorted ICs4Sb square pyramids that share corners with two equivalent I(2)Cs4Sb2 octahedra, corners with two equivalent I(4)Cs4Sb2 octahedra, corners with two equivalent I(6)Cs4Sb2 octahedra, corners with two equivalent I(7)Cs4Sb2 octahedra,  an edgeedge with one I(2)Cs4Sb2 octahedra,  an edgeedge with one I(4)Cs4Sb2 octahedra, edges with two equivalent I(1)Cs4Sb square pyramids,  a faceface with one I(6)Cs4Sb2 octahedra, and  a faceface with one I(7)Cs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. In the sixth I site, I(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sb(1) atoms to form distorted ICs4Sb2 octahedra that share corners with two equivalent I(4)Cs4Sb2 octahedra, corners with four equivalent I(6)Cs4Sb2 octahedra, corners with four equivalent I(1)Cs4Sb square pyramids, edges with two equivalent I(2)Cs4Sb2 octahedra, and edges with two equivalent I(1)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 32-59°. In the seventh I site, I(3) is bonded in a distorted square co-planar geometry to one Cs(1), one Cs(2), one Cs(3), and one Cs(4) atom. is represented by the CIF file [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.815
_cell_length_b   12.069
_cell_length_c   11.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.017
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1703.096
_cell_formula_units_Z   8
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  0.234  0.250  0.992  1.0
  Cs  Cs1  1  0.766  0.750  0.008  1.0
  Cs  Cs2  1  0.758  0.250  0.994  1.0
  Cs  Cs3  1  0.242  0.750  0.006  1.0
  Cs  Cs4  1  0.245  0.250  0.515  1.0
  Cs  Cs5  1  0.755  0.750  0.485  1.0
  Cs  Cs6  1  0.748  0.250  0.505  1.0
  Cs  Cs7  1  0.252  0.750  0.495  1.0
  Sb  Sb8  1  0.939  0.460  0.249  1.0
  Sb  Sb9  1  0.061  0.960  0.751  1.0
  Sb  Sb10  1  0.061  0.540  0.751  1.0
  Sb  Sb11  1  0.939  0.040  0.249  1.0
  Sb  Sb12  1  0.507  0.497  0.210  1.0
  Sb  Sb13  1  0.493  0.997  0.790  1.0
  Sb  Sb14  1  0.493  0.503  0.790  1.0
  Sb  Sb15  1  0.507  0.003  0.210  1.0
  S  S16  1  0.974  0.250  0.245  1.0
  S  S17  1  0.026  0.750  0.755  1.0
  S  S18  1  0.258  0.506  0.744  1.0
  S  S19  1  0.742  0.006  0.256  1.0
  S  S20  1  0.742  0.494  0.256  1.0
  S  S21  1  0.258  0.994  0.744  1.0
  S  S22  1  0.500  0.000  0.000  1.0
  S  S23  1  0.500  0.500  0.000  1.0
  I  I24  1  0.261  0.497  0.238  1.0
  I  I25  1  0.739  0.997  0.762  1.0
  I  I26  1  0.739  0.503  0.762  1.0
  I  I27  1  0.261  0.003  0.238  1.0
  I  I28  1  0.000  0.000  0.000  1.0
  I  I29  1  0.000  0.500  0.000  1.0
  I  I30  1  0.005  0.250  0.750  1.0
  I  I31  1  0.995  0.750  0.250  1.0
  I  I32  1  0.000  0.000  0.500  1.0
  I  I33  1  0.000  0.500  0.500  1.0
  I  I34  1  0.513  0.250  0.244  1.0
  I  I35  1  0.487  0.750  0.756  1.0
  I  I36  1  0.484  0.250  0.761  1.0
  I  I37  1  0.516  0.750  0.239  1.0
  I  I38  1  0.500  0.000  0.500  1.0
  I  I39  1  0.500  0.500  0.500  1.0
[/CIF]
.
The compound described by CsSbSI2 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one I(3), one I(6), two equivalent I(1), and two equivalent I(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one S(1), one I(3), one I(5), one I(6), two equivalent I(1), and two equivalent I(2) atoms. In the third Cs site, Cs(3) is bonded in a 11-coordinate geometry to two equivalent S(2), one I(3), one I(5), one I(6), two equivalent I(1), two equivalent I(4), and two equivalent I(7) atoms. In the fourth Cs site, Cs(4) is bonded to one S(1), two equivalent S(2), one I(3), one I(5), one I(6), two equivalent I(1), two equivalent I(4), and two equivalent I(7) atoms to form distorted corner-sharing CsS3I9 cuboctahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to one S(1), one S(2), one I(2), and one I(4) atom. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), one I(1), one I(5), one I(6), and one I(7) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), and two equivalent Sb(1) atoms. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Cs(3), one Cs(4), one Sb(1), and one Sb(2) atom. In the third S site, S(3) is bonded in a linear geometry to two equivalent Sb(2) atoms. There are seven inequivalent I sites. In the first I site, I(4) is bonded to two equivalent Cs(3), two equivalent Cs(4), and two equivalent Sb(1) atoms to form distorted ICs4Sb2 octahedra that share corners with two equivalent I(2)Cs4Sb2 octahedra, corners with four equivalent I(6)Cs4Sb2 octahedra, corners with four equivalent I(7)Cs4Sb2 octahedra, corners with four equivalent I(1)Cs4Sb square pyramids, edges with two equivalent I(4)Cs4Sb2 octahedra, edges with two equivalent I(7)Cs4Sb2 octahedra, and edges with two equivalent I(1)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 2-59°. In the second I site, I(5) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(3), one Cs(4), and two equivalent Sb(2) atoms. In the third I site, I(6) is bonded to one Cs(1), one Cs(2), one Cs(3), one Cs(4), and two equivalent Sb(2) atoms to form distorted ICs4Sb2 octahedra that share corners with four equivalent I(2)Cs4Sb2 octahedra, corners with four equivalent I(4)Cs4Sb2 octahedra, corners with four equivalent I(1)Cs4Sb square pyramids, faces with two equivalent I(7)Cs4Sb2 octahedra, and faces with two equivalent I(1)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 58-59°. In the fourth I site, I(7) is bonded to two equivalent Cs(3), two equivalent Cs(4), and two equivalent Sb(2) atoms to form ICs4Sb2 octahedra that share corners with four equivalent I(4)Cs4Sb2 octahedra, corners with four equivalent I(1)Cs4Sb square pyramids, edges with two equivalent I(4)Cs4Sb2 octahedra, edges with two equivalent I(7)Cs4Sb2 octahedra, faces with two equivalent I(6)Cs4Sb2 octahedra, and faces with two equivalent I(1)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the fifth I site, I(1) is bonded to one Cs(1), one Cs(2), one Cs(3), one Cs(4), and one Sb(2) atom to form distorted ICs4Sb square pyramids that share corners with two equivalent I(2)Cs4Sb2 octahedra, corners with two equivalent I(4)Cs4Sb2 octahedra, corners with two equivalent I(6)Cs4Sb2 octahedra, corners with two equivalent I(7)Cs4Sb2 octahedra,  an edgeedge with one I(2)Cs4Sb2 octahedra,  an edgeedge with one I(4)Cs4Sb2 octahedra, edges with two equivalent I(1)Cs4Sb square pyramids,  a faceface with one I(6)Cs4Sb2 octahedra, and  a faceface with one I(7)Cs4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. In the sixth I site, I(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sb(1) atoms to form distorted ICs4Sb2 octahedra that share corners with two equivalent I(4)Cs4Sb2 octahedra, corners with four equivalent I(6)Cs4Sb2 octahedra, corners with four equivalent I(1)Cs4Sb square pyramids, edges with two equivalent I(2)Cs4Sb2 octahedra, and edges with two equivalent I(1)Cs4Sb square pyramids. The corner-sharing octahedral tilt angles range from 32-59°. In the seventh I site, I(3) is bonded in a distorted square co-planar geometry to one Cs(1), one Cs(2), one Cs(3), and one Cs(4) atom. is represented by the CIF file [CIF]
data_CsSbSI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.815
_cell_length_b   12.069
_cell_length_c   11.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.017
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1703.096
_cell_formula_units_Z   8
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  0.234  0.250  0.992  1.0
  Cs  Cs1  1  0.766  0.750  0.008  1.0
  Cs  Cs2  1  0.758  0.250  0.994  1.0
  Cs  Cs3  1  0.242  0.750  0.006  1.0
  Cs  Cs4  1  0.245  0.250  0.515  1.0
  Cs  Cs5  1  0.755  0.750  0.485  1.0
  Cs  Cs6  1  0.748  0.250  0.505  1.0
  Cs  Cs7  1  0.252  0.750  0.495  1.0
  Sb  Sb8  1  0.939  0.460  0.249  1.0
  Sb  Sb9  1  0.061  0.960  0.751  1.0
  Sb  Sb10  1  0.061  0.540  0.751  1.0
  Sb  Sb11  1  0.939  0.040  0.249  1.0
  Sb  Sb12  1  0.507  0.497  0.210  1.0
  Sb  Sb13  1  0.493  0.997  0.790  1.0
  Sb  Sb14  1  0.493  0.503  0.790  1.0
  Sb  Sb15  1  0.507  0.003  0.210  1.0
  S  S16  1  0.974  0.250  0.245  1.0
  S  S17  1  0.026  0.750  0.755  1.0
  S  S18  1  0.258  0.506  0.744  1.0
  S  S19  1  0.742  0.006  0.256  1.0
  S  S20  1  0.742  0.494  0.256  1.0
  S  S21  1  0.258  0.994  0.744  1.0
  S  S22  1  0.500  0.000  0.000  1.0
  S  S23  1  0.500  0.500  0.000  1.0
  I  I24  1  0.261  0.497  0.238  1.0
  I  I25  1  0.739  0.997  0.762  1.0
  I  I26  1  0.739  0.503  0.762  1.0
  I  I27  1  0.261  0.003  0.238  1.0
  I  I28  1  0.000  0.000  0.000  1.0
  I  I29  1  0.000  0.500  0.000  1.0
  I  I30  1  0.005  0.250  0.750  1.0
  I  I31  1  0.995  0.750  0.250  1.0
  I  I32  1  0.000  0.000  0.500  1.0
  I  I33  1  0.000  0.500  0.500  1.0
  I  I34  1  0.513  0.250  0.244  1.0
  I  I35  1  0.487  0.750  0.756  1.0
  I  I36  1  0.484  0.250  0.761  1.0
  I  I37  1  0.516  0.750  0.239  1.0
  I  I38  1  0.500  0.000  0.500  1.0
  I  I39  1  0.500  0.500  0.500  1.0
[/CIF]
.