The material described by Cs3Ag2Sb3S8 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one S(3), one S(6), two equivalent S(2), two equivalent S(4), and three equivalent S(5) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to two equivalent Ag(1), one S(1), one S(5), three equivalent S(3), and four equivalent S(2) atoms. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(4), and three equivalent S(6) atoms. Ag(1) is bonded in a 4-coordinate geometry to one Cs(2), one S(3), one S(4), and two equivalent S(1) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(2) atoms. In the third Sb site, Sb(3) is bonded in a tetrahedral geometry to one S(5), one S(6), and two equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Cs(2), four equivalent Ag(1), and one Sb(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), one Sb(1), and one Sb(2) atom. In the third S site, S(3) is bonded in a 7-coordinate geometry to one Cs(1), three equivalent Cs(2), two equivalent Ag(1), and one Sb(2) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(3), one Ag(1), and one Sb(3) atom. In the fifth S site, S(5) is bonded to one Cs(2), three equivalent Cs(1), and one Sb(3) atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids. In the sixth S site, S(6) is bonded to one Cs(1), three equivalent Cs(3), and one Sb(3) atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids. is represented by the CIF card [CIF]
data_Cs3Ag2Sb3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.396
_cell_length_b   10.847
_cell_length_c   13.008
_cell_angle_alpha   77.280
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1017.982
_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  0.250  0.458  0.658  1.0
  Cs  Cs1  1  0.750  0.542  0.342  1.0
  Cs  Cs2  1  0.250  0.582  0.074  1.0
  Cs  Cs3  1  0.750  0.418  0.926  1.0
  Cs  Cs4  1  0.250  0.145  0.448  1.0
  Cs  Cs5  1  0.750  0.855  0.552  1.0
  Ag  Ag6  1  0.528  0.873  0.102  1.0
  Ag  Ag7  1  0.028  0.127  0.898  1.0
  Ag  Ag8  1  0.472  0.127  0.898  1.0
  Ag  Ag9  1  0.972  0.873  0.102  1.0
  Sb  Sb10  1  0.750  0.132  0.209  1.0
  Sb  Sb11  1  0.250  0.868  0.791  1.0
  Sb  Sb12  1  0.250  0.176  0.115  1.0
  Sb  Sb13  1  0.750  0.824  0.885  1.0
  Sb  Sb14  1  0.250  0.771  0.373  1.0
  Sb  Sb15  1  0.750  0.229  0.627  1.0
  S  S16  1  0.750  0.089  0.027  1.0
  S  S17  1  0.250  0.911  0.973  1.0
  S  S18  1  0.499  0.295  0.185  1.0
  S  S19  1  0.999  0.705  0.815  1.0
  S  S20  1  0.501  0.705  0.815  1.0
  S  S21  1  0.001  0.295  0.185  1.0
  S  S22  1  0.250  0.302  0.937  1.0
  S  S23  1  0.750  0.698  0.063  1.0
  S  S24  1  0.516  0.875  0.295  1.0
  S  S25  1  0.016  0.125  0.705  1.0
  S  S26  1  0.484  0.125  0.705  1.0
  S  S27  1  0.984  0.875  0.295  1.0
  S  S28  1  0.250  0.557  0.360  1.0
  S  S29  1  0.750  0.443  0.640  1.0
  S  S30  1  0.250  0.796  0.548  1.0
  S  S31  1  0.750  0.204  0.452  1.0
[/CIF]
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The material described by Cs3Ag2Sb3S8 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one S(3), one S(6), two equivalent S(2), two equivalent S(4), and three equivalent S(5) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to two equivalent Ag(1), one S(1), one S(5), three equivalent S(3), and four equivalent S(2) atoms. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(4), and three equivalent S(6) atoms. Ag(1) is bonded in a 4-coordinate geometry to one Cs(2), one S(3), one S(4), and two equivalent S(1) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(2) atoms. In the third Sb site, Sb(3) is bonded in a tetrahedral geometry to one S(5), one S(6), and two equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Cs(2), four equivalent Ag(1), and one Sb(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), one Sb(1), and one Sb(2) atom. In the third S site, S(3) is bonded in a 7-coordinate geometry to one Cs(1), three equivalent Cs(2), two equivalent Ag(1), and one Sb(2) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(3), one Ag(1), and one Sb(3) atom. In the fifth S site, S(5) is bonded to one Cs(2), three equivalent Cs(1), and one Sb(3) atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids. In the sixth S site, S(6) is bonded to one Cs(1), three equivalent Cs(3), and one Sb(3) atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids. is represented by the CIF card [CIF]
data_Cs3Ag2Sb3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.396
_cell_length_b   10.847
_cell_length_c   13.008
_cell_angle_alpha   77.280
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1017.982
_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  0.250  0.458  0.658  1.0
  Cs  Cs1  1  0.750  0.542  0.342  1.0
  Cs  Cs2  1  0.250  0.582  0.074  1.0
  Cs  Cs3  1  0.750  0.418  0.926  1.0
  Cs  Cs4  1  0.250  0.145  0.448  1.0
  Cs  Cs5  1  0.750  0.855  0.552  1.0
  Ag  Ag6  1  0.528  0.873  0.102  1.0
  Ag  Ag7  1  0.028  0.127  0.898  1.0
  Ag  Ag8  1  0.472  0.127  0.898  1.0
  Ag  Ag9  1  0.972  0.873  0.102  1.0
  Sb  Sb10  1  0.750  0.132  0.209  1.0
  Sb  Sb11  1  0.250  0.868  0.791  1.0
  Sb  Sb12  1  0.250  0.176  0.115  1.0
  Sb  Sb13  1  0.750  0.824  0.885  1.0
  Sb  Sb14  1  0.250  0.771  0.373  1.0
  Sb  Sb15  1  0.750  0.229  0.627  1.0
  S  S16  1  0.750  0.089  0.027  1.0
  S  S17  1  0.250  0.911  0.973  1.0
  S  S18  1  0.499  0.295  0.185  1.0
  S  S19  1  0.999  0.705  0.815  1.0
  S  S20  1  0.501  0.705  0.815  1.0
  S  S21  1  0.001  0.295  0.185  1.0
  S  S22  1  0.250  0.302  0.937  1.0
  S  S23  1  0.750  0.698  0.063  1.0
  S  S24  1  0.516  0.875  0.295  1.0
  S  S25  1  0.016  0.125  0.705  1.0
  S  S26  1  0.484  0.125  0.705  1.0
  S  S27  1  0.984  0.875  0.295  1.0
  S  S28  1  0.250  0.557  0.360  1.0
  S  S29  1  0.750  0.443  0.640  1.0
  S  S30  1  0.250  0.796  0.548  1.0
  S  S31  1  0.750  0.204  0.452  1.0
[/CIF]
.