The compound described by La3Si2S8I crystallizes in the monoclinic C2/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), four equivalent S(1), and one I(1) atom. In the second La site, La(2) is bonded in a 9-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), three equivalent S(4), and one I(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 in a distorted rectangular see-saw-like geometry to three equivalent La(2) and one Si(1) atom. In the second S site, S(1) is bonded to one La(2), two equivalent La(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SLa3Si trigonal pyramids. In the third S site, S(2) is bonded to one La(1), two equivalent La(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SLa3Si trigonal pyramids. In the fourth S site, S(3) is bonded to one La(1), two equivalent La(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SLa3Si trigonal pyramids. I(1) is bonded in a distorted T-shaped geometry to one La(1) and two equivalent La(2) atoms. is represented by the CIF card [CIF]
data_La3Si2S8I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.037
_cell_length_b   9.037
_cell_length_c   10.988
_cell_angle_alpha   82.890
_cell_angle_beta   82.890
_cell_angle_gamma   52.420
_symmetry_Int_Tables_number   1
_cell_volume   704.364
_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
  La  La0  1  0.594  0.406  0.250  1.0
  La  La1  1  0.406  0.594  0.750  1.0
  La  La2  1  0.923  0.681  0.180  1.0
  La  La3  1  0.319  0.077  0.320  1.0
  La  La4  1  0.077  0.319  0.820  1.0
  La  La5  1  0.681  0.923  0.680  1.0
  Si  Si6  1  0.697  0.623  0.470  1.0
  Si  Si7  1  0.303  0.377  0.530  1.0
  Si  Si8  1  0.623  0.697  0.970  1.0
  Si  Si9  1  0.377  0.303  0.030  1.0
  S  S10  1  0.583  0.279  0.544  1.0
  S  S11  1  0.721  0.417  0.956  1.0
  S  S12  1  0.417  0.721  0.456  1.0
  S  S13  1  0.279  0.583  0.044  1.0
  S  S14  1  0.450  0.250  0.841  1.0
  S  S15  1  0.250  0.450  0.341  1.0
  S  S16  1  0.750  0.550  0.659  1.0
  S  S17  1  0.550  0.750  0.159  1.0
  S  S18  1  0.597  0.113  0.148  1.0
  S  S19  1  0.887  0.403  0.352  1.0
  S  S20  1  0.403  0.887  0.852  1.0
  S  S21  1  0.113  0.597  0.648  1.0
  S  S22  1  0.151  0.288  0.086  1.0
  S  S23  1  0.712  0.849  0.414  1.0
  S  S24  1  0.849  0.712  0.914  1.0
  S  S25  1  0.288  0.151  0.586  1.0
  I  I26  1  0.987  0.013  0.750  1.0
  I  I27  1  0.013  0.987  0.250  1.0
[/CIF]
.
The compound described by La3Si2S8I crystallizes in the monoclinic C2/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), four equivalent S(1), and one I(1) atom. In the second La site, La(2) is bonded in a 9-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), three equivalent S(4), and one I(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 in a distorted rectangular see-saw-like geometry to three equivalent La(2) and one Si(1) atom. In the second S site, S(1) is bonded to one La(2), two equivalent La(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SLa3Si trigonal pyramids. In the third S site, S(2) is bonded to one La(1), two equivalent La(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SLa3Si trigonal pyramids. In the fourth S site, S(3) is bonded to one La(1), two equivalent La(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SLa3Si trigonal pyramids. I(1) is bonded in a distorted T-shaped geometry to one La(1) and two equivalent La(2) atoms. is represented by the CIF card [CIF]
data_La3Si2S8I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.037
_cell_length_b   9.037
_cell_length_c   10.988
_cell_angle_alpha   82.890
_cell_angle_beta   82.890
_cell_angle_gamma   52.420
_symmetry_Int_Tables_number   1
_cell_volume   704.364
_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
  La  La0  1  0.594  0.406  0.250  1.0
  La  La1  1  0.406  0.594  0.750  1.0
  La  La2  1  0.923  0.681  0.180  1.0
  La  La3  1  0.319  0.077  0.320  1.0
  La  La4  1  0.077  0.319  0.820  1.0
  La  La5  1  0.681  0.923  0.680  1.0
  Si  Si6  1  0.697  0.623  0.470  1.0
  Si  Si7  1  0.303  0.377  0.530  1.0
  Si  Si8  1  0.623  0.697  0.970  1.0
  Si  Si9  1  0.377  0.303  0.030  1.0
  S  S10  1  0.583  0.279  0.544  1.0
  S  S11  1  0.721  0.417  0.956  1.0
  S  S12  1  0.417  0.721  0.456  1.0
  S  S13  1  0.279  0.583  0.044  1.0
  S  S14  1  0.450  0.250  0.841  1.0
  S  S15  1  0.250  0.450  0.341  1.0
  S  S16  1  0.750  0.550  0.659  1.0
  S  S17  1  0.550  0.750  0.159  1.0
  S  S18  1  0.597  0.113  0.148  1.0
  S  S19  1  0.887  0.403  0.352  1.0
  S  S20  1  0.403  0.887  0.852  1.0
  S  S21  1  0.113  0.597  0.648  1.0
  S  S22  1  0.151  0.288  0.086  1.0
  S  S23  1  0.712  0.849  0.414  1.0
  S  S24  1  0.849  0.712  0.914  1.0
  S  S25  1  0.288  0.151  0.586  1.0
  I  I26  1  0.987  0.013  0.750  1.0
  I  I27  1  0.013  0.987  0.250  1.0
[/CIF]
.