The material structure described by Pr3Si2S8Cl crystallizes in the monoclinic C2/c space group. There are two inequivalent Pr sites. In the first Pr site, Pr(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 Cl(1) atom. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(4), four equivalent S(1), 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(1) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), and one Si(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Pr(2), two equivalent Pr(1), and one Si(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr(1) and one Si(1) atom. In the fourth S site, S(4) is bonded to one Pr(2), two equivalent Pr(1), and one Si(1) atom to form distorted corner-sharing SPr3Si trigonal pyramids. Cl(1) is bonded in a 3-coordinate geometry to one Pr(2) and two equivalent Pr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3Si2S8Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.806
_cell_length_b   8.806
_cell_length_c   11.051
_cell_angle_alpha   83.118
_cell_angle_beta   83.118
_cell_angle_gamma   52.130
_symmetry_Int_Tables_number   1
_cell_volume   670.458
_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
  Pr  Pr0  1  0.927  0.682  0.186  1.0
  Pr  Pr1  1  0.622  0.378  0.250  1.0
  Pr  Pr2  1  0.682  0.927  0.686  1.0
  Pr  Pr3  1  0.318  0.073  0.314  1.0
  Pr  Pr4  1  0.378  0.622  0.750  1.0
  Pr  Pr5  1  0.073  0.318  0.814  1.0
  Si  Si6  1  0.627  0.692  0.971  1.0
  Si  Si7  1  0.308  0.373  0.529  1.0
  Si  Si8  1  0.373  0.308  0.029  1.0
  Si  Si9  1  0.692  0.627  0.471  1.0
  S  S10  1  0.592  0.277  0.549  1.0
  S  S11  1  0.104  0.604  0.642  1.0
  S  S12  1  0.143  0.289  0.085  1.0
  S  S13  1  0.558  0.737  0.161  1.0
  S  S14  1  0.396  0.896  0.858  1.0
  S  S15  1  0.857  0.711  0.915  1.0
  S  S16  1  0.723  0.408  0.951  1.0
  S  S17  1  0.442  0.263  0.839  1.0
  S  S18  1  0.289  0.143  0.585  1.0
  S  S19  1  0.263  0.442  0.339  1.0
  S  S20  1  0.604  0.104  0.142  1.0
  S  S21  1  0.711  0.857  0.415  1.0
  S  S22  1  0.896  0.396  0.358  1.0
  S  S23  1  0.737  0.558  0.661  1.0
  S  S24  1  0.277  0.592  0.049  1.0
  S  S25  1  0.408  0.723  0.451  1.0
  Cl  Cl26  1  0.993  0.007  0.250  1.0
  Cl  Cl27  1  0.007  0.993  0.750  1.0
[/CIF]
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The material structure described by Pr3Si2S8Cl crystallizes in the monoclinic C2/c space group. There are two inequivalent Pr sites. In the first Pr site, Pr(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 Cl(1) atom. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(4), four equivalent S(1), 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(1) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), and one Si(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Pr(2), two equivalent Pr(1), and one Si(1) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr(1) and one Si(1) atom. In the fourth S site, S(4) is bonded to one Pr(2), two equivalent Pr(1), and one Si(1) atom to form distorted corner-sharing SPr3Si trigonal pyramids. Cl(1) is bonded in a 3-coordinate geometry to one Pr(2) and two equivalent Pr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3Si2S8Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.806
_cell_length_b   8.806
_cell_length_c   11.051
_cell_angle_alpha   83.118
_cell_angle_beta   83.118
_cell_angle_gamma   52.130
_symmetry_Int_Tables_number   1
_cell_volume   670.458
_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
  Pr  Pr0  1  0.927  0.682  0.186  1.0
  Pr  Pr1  1  0.622  0.378  0.250  1.0
  Pr  Pr2  1  0.682  0.927  0.686  1.0
  Pr  Pr3  1  0.318  0.073  0.314  1.0
  Pr  Pr4  1  0.378  0.622  0.750  1.0
  Pr  Pr5  1  0.073  0.318  0.814  1.0
  Si  Si6  1  0.627  0.692  0.971  1.0
  Si  Si7  1  0.308  0.373  0.529  1.0
  Si  Si8  1  0.373  0.308  0.029  1.0
  Si  Si9  1  0.692  0.627  0.471  1.0
  S  S10  1  0.592  0.277  0.549  1.0
  S  S11  1  0.104  0.604  0.642  1.0
  S  S12  1  0.143  0.289  0.085  1.0
  S  S13  1  0.558  0.737  0.161  1.0
  S  S14  1  0.396  0.896  0.858  1.0
  S  S15  1  0.857  0.711  0.915  1.0
  S  S16  1  0.723  0.408  0.951  1.0
  S  S17  1  0.442  0.263  0.839  1.0
  S  S18  1  0.289  0.143  0.585  1.0
  S  S19  1  0.263  0.442  0.339  1.0
  S  S20  1  0.604  0.104  0.142  1.0
  S  S21  1  0.711  0.857  0.415  1.0
  S  S22  1  0.896  0.396  0.358  1.0
  S  S23  1  0.737  0.558  0.661  1.0
  S  S24  1  0.277  0.592  0.049  1.0
  S  S25  1  0.408  0.723  0.451  1.0
  Cl  Cl26  1  0.993  0.007  0.250  1.0
  Cl  Cl27  1  0.007  0.993  0.750  1.0
[/CIF]
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