The crystal structure described by Pr2SiS5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms. In the second Pr site, Pr(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms. Si(1) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pr(1) and two equivalent Pr(2) atoms to form a mixture of edge and corner-sharing SPr4 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr(2) and one Si(1) atom. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Pr(1), one Pr(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a T-shaped geometry to one Pr(2) and two equivalent Pr(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Pr(1), one Pr(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr2SiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.311
_cell_length_b   8.757
_cell_length_c   12.224
_cell_angle_alpha   92.796
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   888.590
_cell_formula_units_Z   4
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  0.421  0.499  0.660  1.0
  Pr  Pr1  1  0.921  0.501  0.840  1.0
  Pr  Pr2  1  0.579  0.501  0.340  1.0
  Pr  Pr3  1  0.079  0.499  0.160  1.0
  Pr  Pr4  1  0.427  0.744  0.008  1.0
  Pr  Pr5  1  0.927  0.256  0.492  1.0
  Pr  Pr6  1  0.573  0.256  0.992  1.0
  Pr  Pr7  1  0.073  0.744  0.508  1.0
  Si  Si8  1  0.213  0.037  0.213  1.0
  Si  Si9  1  0.713  0.963  0.287  1.0
  Si  Si10  1  0.787  0.963  0.787  1.0
  Si  Si11  1  0.287  0.037  0.713  1.0
  S  S12  1  0.585  0.525  0.866  1.0
  S  S13  1  0.085  0.475  0.634  1.0
  S  S14  1  0.415  0.475  0.134  1.0
  S  S15  1  0.915  0.525  0.366  1.0
  S  S16  1  0.796  0.947  0.444  1.0
  S  S17  1  0.296  0.053  0.056  1.0
  S  S18  1  0.204  0.053  0.556  1.0
  S  S19  1  0.704  0.947  0.944  1.0
  S  S20  1  0.667  0.765  0.195  1.0
  S  S21  1  0.167  0.235  0.305  1.0
  S  S22  1  0.333  0.235  0.805  1.0
  S  S23  1  0.833  0.765  0.695  1.0
  S  S24  1  0.104  0.676  0.980  1.0
  S  S25  1  0.604  0.324  0.520  1.0
  S  S26  1  0.896  0.324  0.020  1.0
  S  S27  1  0.396  0.676  0.480  1.0
  S  S28  1  0.329  0.824  0.770  1.0
  S  S29  1  0.829  0.176  0.730  1.0
  S  S30  1  0.671  0.176  0.230  1.0
  S  S31  1  0.171  0.824  0.270  1.0
[/CIF]
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The crystal structure described by Pr2SiS5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms. In the second Pr site, Pr(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms. Si(1) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(5) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pr(1) and two equivalent Pr(2) atoms to form a mixture of edge and corner-sharing SPr4 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr(2) and one Si(1) atom. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Pr(1), one Pr(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a T-shaped geometry to one Pr(2) and two equivalent Pr(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Pr(1), one Pr(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr2SiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.311
_cell_length_b   8.757
_cell_length_c   12.224
_cell_angle_alpha   92.796
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   888.590
_cell_formula_units_Z   4
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  0.421  0.499  0.660  1.0
  Pr  Pr1  1  0.921  0.501  0.840  1.0
  Pr  Pr2  1  0.579  0.501  0.340  1.0
  Pr  Pr3  1  0.079  0.499  0.160  1.0
  Pr  Pr4  1  0.427  0.744  0.008  1.0
  Pr  Pr5  1  0.927  0.256  0.492  1.0
  Pr  Pr6  1  0.573  0.256  0.992  1.0
  Pr  Pr7  1  0.073  0.744  0.508  1.0
  Si  Si8  1  0.213  0.037  0.213  1.0
  Si  Si9  1  0.713  0.963  0.287  1.0
  Si  Si10  1  0.787  0.963  0.787  1.0
  Si  Si11  1  0.287  0.037  0.713  1.0
  S  S12  1  0.585  0.525  0.866  1.0
  S  S13  1  0.085  0.475  0.634  1.0
  S  S14  1  0.415  0.475  0.134  1.0
  S  S15  1  0.915  0.525  0.366  1.0
  S  S16  1  0.796  0.947  0.444  1.0
  S  S17  1  0.296  0.053  0.056  1.0
  S  S18  1  0.204  0.053  0.556  1.0
  S  S19  1  0.704  0.947  0.944  1.0
  S  S20  1  0.667  0.765  0.195  1.0
  S  S21  1  0.167  0.235  0.305  1.0
  S  S22  1  0.333  0.235  0.805  1.0
  S  S23  1  0.833  0.765  0.695  1.0
  S  S24  1  0.104  0.676  0.980  1.0
  S  S25  1  0.604  0.324  0.520  1.0
  S  S26  1  0.896  0.324  0.020  1.0
  S  S27  1  0.396  0.676  0.480  1.0
  S  S28  1  0.329  0.824  0.770  1.0
  S  S29  1  0.829  0.176  0.730  1.0
  S  S30  1  0.671  0.176  0.230  1.0
  S  S31  1  0.171  0.824  0.270  1.0
[/CIF]
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