The crystal structure described by Ce3Si2S8Cl crystallizes in the monoclinic C2/c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), three equivalent S(2), and one Cl(1) atom. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(4), four equivalent S(3), and one Cl(1) atom. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Ce(2), two equivalent Ce(1), and one Si(1) atom to form distorted corner-sharing SCe3Si trigonal pyramids. In the second S site, S(1) is bonded in a 4-coordinate geometry to one Ce(2), two equivalent Ce(1), and one Si(1) atom. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Si(1) atom. In the fourth S site, S(3) is bonded in a 4-coordinate geometry to one Ce(1), two equivalent Ce(2), and one Si(1) atom. Cl(1) is bonded in a 3-coordinate geometry to one Ce(2) and two equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_Ce3Si2S8Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.770
_cell_length_b   8.770
_cell_length_c   11.043
_cell_angle_alpha   83.531
_cell_angle_beta   83.531
_cell_angle_gamma   52.147
_symmetry_Int_Tables_number   1
_cell_volume   665.381
_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
  Ce  Ce0  1  0.683  0.927  0.686  1.0
  Ce  Ce1  1  0.073  0.317  0.814  1.0
  Ce  Ce2  1  0.317  0.073  0.314  1.0
  Ce  Ce3  1  0.927  0.683  0.186  1.0
  Ce  Ce4  1  0.379  0.621  0.750  1.0
  Ce  Ce5  1  0.621  0.379  0.250  1.0
  Si  Si6  1  0.371  0.309  0.030  1.0
  Si  Si7  1  0.691  0.629  0.470  1.0
  Si  Si8  1  0.629  0.691  0.970  1.0
  Si  Si9  1  0.309  0.371  0.530  1.0
  S  S10  1  0.604  0.104  0.142  1.0
  S  S11  1  0.896  0.396  0.358  1.0
  S  S12  1  0.396  0.896  0.858  1.0
  S  S13  1  0.104  0.604  0.642  1.0
  S  S14  1  0.143  0.288  0.085  1.0
  S  S15  1  0.712  0.857  0.415  1.0
  S  S16  1  0.857  0.712  0.915  1.0
  S  S17  1  0.288  0.143  0.585  1.0
  S  S18  1  0.276  0.592  0.051  1.0
  S  S19  1  0.408  0.724  0.449  1.0
  S  S20  1  0.724  0.408  0.949  1.0
  S  S21  1  0.592  0.276  0.551  1.0
  S  S22  1  0.442  0.263  0.840  1.0
  S  S23  1  0.737  0.558  0.660  1.0
  S  S24  1  0.558  0.737  0.160  1.0
  S  S25  1  0.263  0.442  0.340  1.0
  Cl  Cl26  1  0.994  0.006  0.250  1.0
  Cl  Cl27  1  0.006  0.994  0.750  1.0
[/CIF]
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The crystal structure described by Ce3Si2S8Cl crystallizes in the monoclinic C2/c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(4), three equivalent S(2), and one Cl(1) atom. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to two equivalent S(1), two equivalent S(4), four equivalent S(3), and one Cl(1) atom. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Ce(2), two equivalent Ce(1), and one Si(1) atom to form distorted corner-sharing SCe3Si trigonal pyramids. In the second S site, S(1) is bonded in a 4-coordinate geometry to one Ce(2), two equivalent Ce(1), and one Si(1) atom. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce(1) and one Si(1) atom. In the fourth S site, S(3) is bonded in a 4-coordinate geometry to one Ce(1), two equivalent Ce(2), and one Si(1) atom. Cl(1) is bonded in a 3-coordinate geometry to one Ce(2) and two equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_Ce3Si2S8Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.770
_cell_length_b   8.770
_cell_length_c   11.043
_cell_angle_alpha   83.531
_cell_angle_beta   83.531
_cell_angle_gamma   52.147
_symmetry_Int_Tables_number   1
_cell_volume   665.381
_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
  Ce  Ce0  1  0.683  0.927  0.686  1.0
  Ce  Ce1  1  0.073  0.317  0.814  1.0
  Ce  Ce2  1  0.317  0.073  0.314  1.0
  Ce  Ce3  1  0.927  0.683  0.186  1.0
  Ce  Ce4  1  0.379  0.621  0.750  1.0
  Ce  Ce5  1  0.621  0.379  0.250  1.0
  Si  Si6  1  0.371  0.309  0.030  1.0
  Si  Si7  1  0.691  0.629  0.470  1.0
  Si  Si8  1  0.629  0.691  0.970  1.0
  Si  Si9  1  0.309  0.371  0.530  1.0
  S  S10  1  0.604  0.104  0.142  1.0
  S  S11  1  0.896  0.396  0.358  1.0
  S  S12  1  0.396  0.896  0.858  1.0
  S  S13  1  0.104  0.604  0.642  1.0
  S  S14  1  0.143  0.288  0.085  1.0
  S  S15  1  0.712  0.857  0.415  1.0
  S  S16  1  0.857  0.712  0.915  1.0
  S  S17  1  0.288  0.143  0.585  1.0
  S  S18  1  0.276  0.592  0.051  1.0
  S  S19  1  0.408  0.724  0.449  1.0
  S  S20  1  0.724  0.408  0.949  1.0
  S  S21  1  0.592  0.276  0.551  1.0
  S  S22  1  0.442  0.263  0.840  1.0
  S  S23  1  0.737  0.558  0.660  1.0
  S  S24  1  0.558  0.737  0.160  1.0
  S  S25  1  0.263  0.442  0.340  1.0
  Cl  Cl26  1  0.994  0.006  0.250  1.0
  Cl  Cl27  1  0.006  0.994  0.750  1.0
[/CIF]
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