The material structure described by Pr2SnS5 crystallizes in the orthorhombic Pbam space group. Pr(1) is bonded in a 9-coordinate geometry to two equivalent S(2), three equivalent S(3), and four equivalent S(1) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form edge-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Pr(1) and one Sn(1) atom to form distorted SPr4Sn square pyramids that share corners with five equivalent S(1)Pr4Sn square pyramids, corners with four equivalent S(3)Pr3Sn2 trigonal bipyramids, edges with four equivalent S(1)Pr4Sn square pyramids, and edges with six equivalent S(3)Pr3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded in a square co-planar geometry to four equivalent Pr(1) atoms. In the third S site, S(3) is bonded to three equivalent Pr(1) and two equivalent Sn(1) atoms to form distorted SPr3Sn2 trigonal bipyramids that share corners with four equivalent S(1)Pr4Sn square pyramids, corners with eight equivalent S(3)Pr3Sn2 trigonal bipyramids, edges with six equivalent S(1)Pr4Sn square pyramids, and edges with two equivalent S(3)Pr3Sn2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Pr2SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.978
_cell_length_b   7.935
_cell_length_c   11.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   357.329
_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  0.500  0.433  0.170  1.0
  Pr  Pr1  1  0.500  0.067  0.670  1.0
  Pr  Pr2  1  0.500  0.567  0.830  1.0
  Pr  Pr3  1  0.500  0.933  0.330  1.0
  Sn  Sn4  1  0.000  0.500  0.500  1.0
  Sn  Sn5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.000  0.351  0.700  1.0
  S  S7  1  0.000  0.149  0.200  1.0
  S  S8  1  0.000  0.000  0.500  1.0
  S  S9  1  0.500  0.816  0.074  1.0
  S  S10  1  0.000  0.500  0.000  1.0
  S  S11  1  0.000  0.649  0.300  1.0
  S  S12  1  0.500  0.316  0.426  1.0
  S  S13  1  0.500  0.684  0.574  1.0
  S  S14  1  0.500  0.184  0.926  1.0
  S  S15  1  0.000  0.851  0.800  1.0
[/CIF]
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The material structure described by Pr2SnS5 crystallizes in the orthorhombic Pbam space group. Pr(1) is bonded in a 9-coordinate geometry to two equivalent S(2), three equivalent S(3), and four equivalent S(1) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form edge-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Pr(1) and one Sn(1) atom to form distorted SPr4Sn square pyramids that share corners with five equivalent S(1)Pr4Sn square pyramids, corners with four equivalent S(3)Pr3Sn2 trigonal bipyramids, edges with four equivalent S(1)Pr4Sn square pyramids, and edges with six equivalent S(3)Pr3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded in a square co-planar geometry to four equivalent Pr(1) atoms. In the third S site, S(3) is bonded to three equivalent Pr(1) and two equivalent Sn(1) atoms to form distorted SPr3Sn2 trigonal bipyramids that share corners with four equivalent S(1)Pr4Sn square pyramids, corners with eight equivalent S(3)Pr3Sn2 trigonal bipyramids, edges with six equivalent S(1)Pr4Sn square pyramids, and edges with two equivalent S(3)Pr3Sn2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Pr2SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.978
_cell_length_b   7.935
_cell_length_c   11.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   357.329
_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  0.500  0.433  0.170  1.0
  Pr  Pr1  1  0.500  0.067  0.670  1.0
  Pr  Pr2  1  0.500  0.567  0.830  1.0
  Pr  Pr3  1  0.500  0.933  0.330  1.0
  Sn  Sn4  1  0.000  0.500  0.500  1.0
  Sn  Sn5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.000  0.351  0.700  1.0
  S  S7  1  0.000  0.149  0.200  1.0
  S  S8  1  0.000  0.000  0.500  1.0
  S  S9  1  0.500  0.816  0.074  1.0
  S  S10  1  0.000  0.500  0.000  1.0
  S  S11  1  0.000  0.649  0.300  1.0
  S  S12  1  0.500  0.316  0.426  1.0
  S  S13  1  0.500  0.684  0.574  1.0
  S  S14  1  0.500  0.184  0.926  1.0
  S  S15  1  0.000  0.851  0.800  1.0
[/CIF]
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