The structure described by Cs2SiS3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms to form distorted CsS7 pentagonal bipyramids that share corners with two equivalent Cs(1)S7 pentagonal bipyramids, corners with three equivalent Si(1)S4 tetrahedra, edges with four equivalent Cs(1)S7 pentagonal bipyramids, and edges with three equivalent Si(1)S4 tetrahedra. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. Si(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SiS4 tetrahedra that share corners with three equivalent Cs(1)S7 pentagonal bipyramids, edges with three equivalent Cs(1)S7 pentagonal bipyramids, and  an edgeedge with one Si(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Si(1) atoms. In the second S site, S(2) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SCs5Si octahedra. The corner-sharing octahedral tilt angles range from 1-84°. In the third S site, S(3) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SCs5Si octahedra. The corner-sharing octahedral tilt angles range from 1-84°. is represented by the CIF card [CIF]
data_Cs2SiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.215
_cell_length_b   7.780
_cell_length_c   8.981
_cell_angle_alpha   72.837
_cell_angle_beta   66.318
_cell_angle_gamma   62.377
_symmetry_Int_Tables_number   1
_cell_volume   405.350
_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  0.921  0.300  0.858  1.0
  Cs  Cs1  1  0.079  0.700  0.142  1.0
  Cs  Cs2  1  0.699  0.915  0.686  1.0
  Cs  Cs3  1  0.301  0.085  0.314  1.0
  Si  Si4  1  0.612  0.450  0.327  1.0
  Si  Si5  1  0.388  0.550  0.673  1.0
  S  S6  1  0.723  0.500  0.500  1.0
  S  S7  1  0.277  0.500  0.500  1.0
  S  S8  1  0.610  0.660  0.121  1.0
  S  S9  1  0.390  0.340  0.879  1.0
  S  S10  1  0.779  0.161  0.281  1.0
  S  S11  1  0.221  0.839  0.719  1.0
[/CIF]
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The structure described by Cs2SiS3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms to form distorted CsS7 pentagonal bipyramids that share corners with two equivalent Cs(1)S7 pentagonal bipyramids, corners with three equivalent Si(1)S4 tetrahedra, edges with four equivalent Cs(1)S7 pentagonal bipyramids, and edges with three equivalent Si(1)S4 tetrahedra. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. Si(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SiS4 tetrahedra that share corners with three equivalent Cs(1)S7 pentagonal bipyramids, edges with three equivalent Cs(1)S7 pentagonal bipyramids, and  an edgeedge with one Si(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Si(1) atoms. In the second S site, S(2) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SCs5Si octahedra. The corner-sharing octahedral tilt angles range from 1-84°. In the third S site, S(3) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SCs5Si octahedra. The corner-sharing octahedral tilt angles range from 1-84°. is represented by the CIF card [CIF]
data_Cs2SiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.215
_cell_length_b   7.780
_cell_length_c   8.981
_cell_angle_alpha   72.837
_cell_angle_beta   66.318
_cell_angle_gamma   62.377
_symmetry_Int_Tables_number   1
_cell_volume   405.350
_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  0.921  0.300  0.858  1.0
  Cs  Cs1  1  0.079  0.700  0.142  1.0
  Cs  Cs2  1  0.699  0.915  0.686  1.0
  Cs  Cs3  1  0.301  0.085  0.314  1.0
  Si  Si4  1  0.612  0.450  0.327  1.0
  Si  Si5  1  0.388  0.550  0.673  1.0
  S  S6  1  0.723  0.500  0.500  1.0
  S  S7  1  0.277  0.500  0.500  1.0
  S  S8  1  0.610  0.660  0.121  1.0
  S  S9  1  0.390  0.340  0.879  1.0
  S  S10  1  0.779  0.161  0.281  1.0
  S  S11  1  0.221  0.839  0.719  1.0
[/CIF]
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