The crystal structure described by Sm3Si2S8Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 9-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(4), three equivalent S(3), and one Br(1) atom. In the second Sm site, Sm(2) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(4), four equivalent S(1), and one Br(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(1) is bonded in a 4-coordinate geometry to one Sm(1), two equivalent Sm(2), and one Si(1) atom. In the second S site, S(2) is bonded to one Sm(2), two equivalent Sm(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SSm3Si trigonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm(1) and one Si(1) atom. In the fourth S site, S(4) is bonded to one Sm(2), two equivalent Sm(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SSm3Si trigonal pyramids. Br(1) is bonded in a 3-coordinate geometry to one Sm(2) and two equivalent Sm(1) atoms. is represented by the CIF file [CIF]
data_Sm3Si2S8Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.714
_cell_length_b   8.714
_cell_length_c   10.856
_cell_angle_alpha   82.455
_cell_angle_beta   82.455
_cell_angle_gamma   51.882
_symmetry_Int_Tables_number   1
_cell_volume   641.592
_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
  Sm  Sm0  1  0.679  0.925  0.683  1.0
  Sm  Sm1  1  0.382  0.618  0.750  1.0
  Sm  Sm2  1  0.618  0.382  0.250  1.0
  Sm  Sm3  1  0.321  0.075  0.317  1.0
  Sm  Sm4  1  0.925  0.679  0.183  1.0
  Sm  Sm5  1  0.075  0.321  0.817  1.0
  Si  Si6  1  0.694  0.624  0.473  1.0
  Si  Si7  1  0.376  0.306  0.027  1.0
  Si  Si8  1  0.624  0.694  0.973  1.0
  Si  Si9  1  0.306  0.376  0.527  1.0
  S  S10  1  0.595  0.271  0.542  1.0
  S  S11  1  0.258  0.449  0.336  1.0
  S  S12  1  0.285  0.147  0.586  1.0
  S  S13  1  0.147  0.285  0.086  1.0
  S  S14  1  0.393  0.896  0.857  1.0
  S  S15  1  0.853  0.715  0.914  1.0
  S  S16  1  0.449  0.258  0.836  1.0
  S  S17  1  0.896  0.393  0.357  1.0
  S  S18  1  0.551  0.742  0.164  1.0
  S  S19  1  0.729  0.405  0.958  1.0
  S  S20  1  0.742  0.551  0.664  1.0
  S  S21  1  0.715  0.853  0.414  1.0
  S  S22  1  0.104  0.607  0.643  1.0
  S  S23  1  0.405  0.729  0.458  1.0
  S  S24  1  0.271  0.595  0.042  1.0
  S  S25  1  0.607  0.104  0.143  1.0
  Br  Br26  1  0.992  0.008  0.750  1.0
  Br  Br27  1  0.008  0.992  0.250  1.0
[/CIF]
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The crystal structure described by Sm3Si2S8Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 9-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(4), three equivalent S(3), and one Br(1) atom. In the second Sm site, Sm(2) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(4), four equivalent S(1), and one Br(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(1) is bonded in a 4-coordinate geometry to one Sm(1), two equivalent Sm(2), and one Si(1) atom. In the second S site, S(2) is bonded to one Sm(2), two equivalent Sm(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SSm3Si trigonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm(1) and one Si(1) atom. In the fourth S site, S(4) is bonded to one Sm(2), two equivalent Sm(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SSm3Si trigonal pyramids. Br(1) is bonded in a 3-coordinate geometry to one Sm(2) and two equivalent Sm(1) atoms. is represented by the CIF file [CIF]
data_Sm3Si2S8Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.714
_cell_length_b   8.714
_cell_length_c   10.856
_cell_angle_alpha   82.455
_cell_angle_beta   82.455
_cell_angle_gamma   51.882
_symmetry_Int_Tables_number   1
_cell_volume   641.592
_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
  Sm  Sm0  1  0.679  0.925  0.683  1.0
  Sm  Sm1  1  0.382  0.618  0.750  1.0
  Sm  Sm2  1  0.618  0.382  0.250  1.0
  Sm  Sm3  1  0.321  0.075  0.317  1.0
  Sm  Sm4  1  0.925  0.679  0.183  1.0
  Sm  Sm5  1  0.075  0.321  0.817  1.0
  Si  Si6  1  0.694  0.624  0.473  1.0
  Si  Si7  1  0.376  0.306  0.027  1.0
  Si  Si8  1  0.624  0.694  0.973  1.0
  Si  Si9  1  0.306  0.376  0.527  1.0
  S  S10  1  0.595  0.271  0.542  1.0
  S  S11  1  0.258  0.449  0.336  1.0
  S  S12  1  0.285  0.147  0.586  1.0
  S  S13  1  0.147  0.285  0.086  1.0
  S  S14  1  0.393  0.896  0.857  1.0
  S  S15  1  0.853  0.715  0.914  1.0
  S  S16  1  0.449  0.258  0.836  1.0
  S  S17  1  0.896  0.393  0.357  1.0
  S  S18  1  0.551  0.742  0.164  1.0
  S  S19  1  0.729  0.405  0.958  1.0
  S  S20  1  0.742  0.551  0.664  1.0
  S  S21  1  0.715  0.853  0.414  1.0
  S  S22  1  0.104  0.607  0.643  1.0
  S  S23  1  0.405  0.729  0.458  1.0
  S  S24  1  0.271  0.595  0.042  1.0
  S  S25  1  0.607  0.104  0.143  1.0
  Br  Br26  1  0.992  0.008  0.750  1.0
  Br  Br27  1  0.008  0.992  0.250  1.0
[/CIF]
.