The compound described by Pr4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 4-coordinate geometry to one N(1), three equivalent S(1), and three equivalent Cl(1) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one N(1), four equivalent S(1), and three equivalent Cl(1) atoms. N(1) is bonded to one Pr(1) and three equivalent Pr(2) atoms to form NPr4 tetrahedra that share corners with six equivalent Cl(1)Pr4 trigonal pyramids and edges with three equivalent Cl(1)Pr4 trigonal pyramids. S(1) is bonded in a 5-coordinate geometry to one Pr(1) and four equivalent Pr(2) atoms. Cl(1) is bonded to one Pr(1) and three equivalent Pr(2) atoms to form distorted ClPr4 trigonal pyramids that share corners with two equivalent N(1)Pr4 tetrahedra, corners with eight equivalent Cl(1)Pr4 trigonal pyramids, and  an edgeedge with one N(1)Pr4 tetrahedra. is represented by the CIF file [CIF]
data_Pr4S3NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.437
_cell_length_b   9.437
_cell_length_c   6.936
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   534.936
_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  0.333  0.667  0.787  1.0
  Pr  Pr1  1  0.798  0.596  0.752  1.0
  Pr  Pr2  1  0.202  0.404  0.252  1.0
  Pr  Pr3  1  0.404  0.202  0.752  1.0
  Pr  Pr4  1  0.202  0.798  0.252  1.0
  Pr  Pr5  1  0.596  0.798  0.252  1.0
  Pr  Pr6  1  0.667  0.333  0.287  1.0
  Pr  Pr7  1  0.798  0.202  0.752  1.0
  S  S8  1  0.936  0.468  0.031  1.0
  S  S9  1  0.468  0.936  0.531  1.0
  S  S10  1  0.532  0.468  0.031  1.0
  S  S11  1  0.468  0.532  0.531  1.0
  S  S12  1  0.064  0.532  0.531  1.0
  S  S13  1  0.532  0.064  0.031  1.0
  N  N14  1  0.333  0.667  0.132  1.0
  N  N15  1  0.667  0.333  0.632  1.0
  Cl  Cl16  1  0.131  0.263  0.862  1.0
  Cl  Cl17  1  0.131  0.869  0.862  1.0
  Cl  Cl18  1  0.737  0.869  0.862  1.0
  Cl  Cl19  1  0.869  0.131  0.362  1.0
  Cl  Cl20  1  0.263  0.131  0.362  1.0
  Cl  Cl21  1  0.869  0.737  0.362  1.0
[/CIF]
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The compound described by Pr4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 4-coordinate geometry to one N(1), three equivalent S(1), and three equivalent Cl(1) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one N(1), four equivalent S(1), and three equivalent Cl(1) atoms. N(1) is bonded to one Pr(1) and three equivalent Pr(2) atoms to form NPr4 tetrahedra that share corners with six equivalent Cl(1)Pr4 trigonal pyramids and edges with three equivalent Cl(1)Pr4 trigonal pyramids. S(1) is bonded in a 5-coordinate geometry to one Pr(1) and four equivalent Pr(2) atoms. Cl(1) is bonded to one Pr(1) and three equivalent Pr(2) atoms to form distorted ClPr4 trigonal pyramids that share corners with two equivalent N(1)Pr4 tetrahedra, corners with eight equivalent Cl(1)Pr4 trigonal pyramids, and  an edgeedge with one N(1)Pr4 tetrahedra. is represented by the CIF file [CIF]
data_Pr4S3NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.437
_cell_length_b   9.437
_cell_length_c   6.936
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   534.936
_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  0.333  0.667  0.787  1.0
  Pr  Pr1  1  0.798  0.596  0.752  1.0
  Pr  Pr2  1  0.202  0.404  0.252  1.0
  Pr  Pr3  1  0.404  0.202  0.752  1.0
  Pr  Pr4  1  0.202  0.798  0.252  1.0
  Pr  Pr5  1  0.596  0.798  0.252  1.0
  Pr  Pr6  1  0.667  0.333  0.287  1.0
  Pr  Pr7  1  0.798  0.202  0.752  1.0
  S  S8  1  0.936  0.468  0.031  1.0
  S  S9  1  0.468  0.936  0.531  1.0
  S  S10  1  0.532  0.468  0.031  1.0
  S  S11  1  0.468  0.532  0.531  1.0
  S  S12  1  0.064  0.532  0.531  1.0
  S  S13  1  0.532  0.064  0.031  1.0
  N  N14  1  0.333  0.667  0.132  1.0
  N  N15  1  0.667  0.333  0.632  1.0
  Cl  Cl16  1  0.131  0.263  0.862  1.0
  Cl  Cl17  1  0.131  0.869  0.862  1.0
  Cl  Cl18  1  0.737  0.869  0.862  1.0
  Cl  Cl19  1  0.869  0.131  0.362  1.0
  Cl  Cl20  1  0.263  0.131  0.362  1.0
  Cl  Cl21  1  0.869  0.737  0.362  1.0
[/CIF]
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