The crystal structure described by ErPrS3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(3), two equivalent S(11), and three equivalent S(8) atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second Er site, Er(2) is bonded to one S(2), one S(3), two equivalent S(10), and two equivalent S(9) atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the third Er site, Er(3) is bonded to one S(4), one S(7), two equivalent S(12), and three equivalent S(1) atoms to form a mixture of distorted edge, corner, and face-sharing ErS7 pentagonal bipyramids. In the fourth Er site, Er(4) is bonded to one S(5), one S(6), two equivalent S(12), and three equivalent S(4) atoms to form a mixture of distorted edge, corner, and face-sharing ErS7 pentagonal bipyramids. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one S(11), one S(12), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one S(10), one S(4), two equivalent S(1), two equivalent S(6), and two equivalent S(7) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one S(10), one S(11), two equivalent S(2), two equivalent S(5), and two equivalent S(6) atoms. In the fourth Pr site, Pr(4) is bonded in a 8-coordinate geometry to one S(11), two equivalent S(2), two equivalent S(8), and three equivalent S(9) atoms. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Er(3) and two equivalent Pr(2) atoms to form distorted SPr2Er3 trigonal bipyramids that share corners with four equivalent S(7)Pr4Er square pyramids, corners with two equivalent S(6)Pr4Er trigonal bipyramids, corners with four equivalent S(12)PrEr4 trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids,  an edgeedge with one S(6)Pr4Er trigonal bipyramid,  an edgeedge with one S(12)PrEr4 trigonal bipyramid, edges with four equivalent S(1)Pr2Er3 trigonal bipyramids, and  a faceface with one S(7)Pr4Er square pyramid. In the second S site, S(2) is bonded to one Er(2), two equivalent Pr(3), and two equivalent Pr(4) atoms to form distorted SPr4Er square pyramids that share corners with two equivalent S(8)Pr2Er3 square pyramids,  a cornercorner with one S(3)Pr2Er2 tetrahedra, corners with two equivalent S(9)Pr3Er2 trigonal bipyramids, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(6)Pr4Er trigonal bipyramids,  an edgeedge with one S(8)Pr2Er3 square pyramid, edges with two equivalent S(2)Pr4Er square pyramids,  an edgeedge with one S(5)Pr4Er trigonal bipyramid,  an edgeedge with one S(6)Pr4Er trigonal bipyramid, edges with three equivalent S(9)Pr3Er2 trigonal bipyramids, and edges with two equivalent S(10)Pr2Er2 trigonal pyramids. In the third S site, S(3) is bonded to one Er(1), one Er(2), and two equivalent Pr(1) atoms to form SPr2Er2 tetrahedra that share  a cornercorner with one S(2)Pr4Er square pyramid, corners with two equivalent S(7)Pr4Er square pyramids, corners with three equivalent S(8)Pr2Er3 square pyramids, corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(9)Pr3Er2 trigonal bipyramids, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(12)PrEr4 trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids,  an edgeedge with one S(7)Pr4Er square pyramid, and  an edgeedge with one S(5)Pr4Er trigonal bipyramid. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Er(3), three equivalent Er(4), and one Pr(2) atom. In the fifth S site, S(5) is bonded to one Er(4), two equivalent Pr(1), and two equivalent Pr(3) atoms to form SPr4Er trigonal bipyramids that share corners with two equivalent S(2)Pr4Er square pyramids, corners with two equivalent S(7)Pr4Er square pyramids, corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(6)Pr4Er trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids,  an edgeedge with one S(2)Pr4Er square pyramid,  an edgeedge with one S(7)Pr4Er square pyramid,  an edgeedge with one S(3)Pr2Er2 tetrahedra, edges with two equivalent S(5)Pr4Er trigonal bipyramids, edges with two equivalent S(12)PrEr4 trigonal bipyramids, and  a faceface with one S(6)Pr4Er trigonal bipyramid. In the sixth S site, S(6) is bonded to one Er(4), two equivalent Pr(2), and two equivalent Pr(3) atoms to form distorted SPr4Er trigonal bipyramids that share corners with two equivalent S(2)Pr4Er square pyramids, corners with two equivalent S(7)Pr4Er square pyramids, corners with two equivalent S(1)Pr2Er3 trigonal bipyramids, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(12)PrEr4 trigonal bipyramids,  an edgeedge with one S(2)Pr4Er square pyramid,  an edgeedge with one S(7)Pr4Er square pyramid,  an edgeedge with one S(1)Pr2Er3 trigonal bipyramid, edges with two equivalent S(6)Pr4Er trigonal bipyramids, edges with two equivalent S(10)Pr2Er2 trigonal pyramids, and  a faceface with one S(5)Pr4Er trigonal bipyramid. In the seventh S site, S(7) is bonded to one Er(3), two equivalent Pr(1), and two equivalent Pr(2) atoms to form distorted SPr4Er square pyramids that share corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(6)Pr4Er trigonal bipyramids, corners with four equivalent S(1)Pr2Er3 trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids, edges with two equivalent S(7)Pr4Er square pyramids,  an edgeedge with one S(3)Pr2Er2 tetrahedra,  an edgeedge with one S(5)Pr4Er trigonal bipyramid,  an edgeedge with one S(6)Pr4Er trigonal bipyramid, edges with two equivalent S(12)PrEr4 trigonal bipyramids, and  a faceface with one S(1)Pr2Er3 trigonal bipyramid. In the eighth S site, S(8) is bonded to three equivalent Er(1) and two equivalent Pr(4) atoms to form SPr2Er3 square pyramids that share corners with two equivalent S(2)Pr4Er square pyramids, corners with three equivalent S(3)Pr2Er2 tetrahedra, corners with four equivalent S(9)Pr3Er2 trigonal bipyramids,  an edgeedge with one S(2)Pr4Er square pyramid, edges with four equivalent S(8)Pr2Er3 square pyramids, and  an edgeedge with one S(9)Pr3Er2 trigonal bipyramid. In the ninth S site, S(9) is bonded to two equivalent Er(2) and three equivalent Pr(4) atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with two equivalent S(2)Pr4Er square pyramids, corners with four equivalent S(8)Pr2Er3 square pyramids, corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(10)Pr2Er2 trigonal pyramids,  an edgeedge with one S(8)Pr2Er3 square pyramid, edges with three equivalent S(2)Pr4Er square pyramids, edges with four equivalent S(9)Pr3Er2 trigonal bipyramids, and  an edgeedge with one S(10)Pr2Er2 trigonal pyramid. In the tenth S site, S(10) is bonded to two equivalent Er(2), one Pr(2), and one Pr(3) atom to form SPr2Er2 trigonal pyramids that share corners with two equivalent S(7)Pr4Er square pyramids, corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(1)Pr2Er3 trigonal bipyramids, corners with two equivalent S(9)Pr3Er2 trigonal bipyramids, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids, edges with two equivalent S(2)Pr4Er square pyramids,  an edgeedge with one S(9)Pr3Er2 trigonal bipyramid, and edges with two equivalent S(6)Pr4Er trigonal bipyramids. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to two equivalent Er(1), one Pr(1), one Pr(3), and one Pr(4) atom. In the twelfth S site, S(12) is bonded to two equivalent Er(3), two equivalent Er(4), and one Pr(1) atom to form distorted SPrEr4 trigonal bipyramids that share corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(6)Pr4Er trigonal bipyramids, corners with four equivalent S(1)Pr2Er3 trigonal bipyramids, edges with two equivalent S(7)Pr4Er square pyramids,  an edgeedge with one S(1)Pr2Er3 trigonal bipyramid, edges with two equivalent S(5)Pr4Er trigonal bipyramids, and edges with two equivalent S(12)PrEr4 trigonal bipyramids. is represented by the CIF card [CIF]
data_PrErS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.967
_cell_length_b   11.043
_cell_length_c   21.537
_cell_angle_alpha   78.581
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   924.830
_cell_formula_units_Z   8
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  0.250  0.303  0.766  1.0
  Pr  Pr1  1  0.750  0.697  0.234  1.0
  Pr  Pr2  1  0.250  0.909  0.864  1.0
  Pr  Pr3  1  0.750  0.091  0.136  1.0
  Pr  Pr4  1  0.250  0.692  0.733  1.0
  Pr  Pr5  1  0.750  0.308  0.267  1.0
  Pr  Pr6  1  0.250  0.799  0.537  1.0
  Pr  Pr7  1  0.750  0.201  0.463  1.0
  Er  Er8  1  0.250  0.553  0.416  1.0
  Er  Er9  1  0.750  0.447  0.584  1.0
  Er  Er10  1  0.250  0.970  0.351  1.0
  Er  Er11  1  0.750  0.030  0.649  1.0
  Er  Er12  1  0.250  0.820  0.046  1.0
  Er  Er13  1  0.750  0.180  0.954  1.0
  Er  Er14  1  0.250  0.478  0.087  1.0
  Er  Er15  1  0.750  0.522  0.913  1.0
  S  S16  1  0.250  0.086  0.036  1.0
  S  S17  1  0.750  0.914  0.964  1.0
  S  S18  1  0.250  0.205  0.365  1.0
  S  S19  1  0.750  0.795  0.635  1.0
  S  S20  1  0.250  0.746  0.324  1.0
  S  S21  1  0.750  0.254  0.676  1.0
  S  S22  1  0.250  0.636  0.964  1.0
  S  S23  1  0.750  0.364  0.036  1.0
  S  S24  1  0.250  0.506  0.220  1.0
  S  S25  1  0.750  0.494  0.780  1.0
  S  S26  1  0.250  0.253  0.173  1.0
  S  S27  1  0.750  0.747  0.827  1.0
  S  S28  1  0.250  0.875  0.163  1.0
  S  S29  1  0.750  0.125  0.837  1.0
  S  S30  1  0.250  0.357  0.514  1.0
  S  S31  1  0.750  0.643  0.486  1.0
  S  S32  1  0.250  0.058  0.556  1.0
  S  S33  1  0.750  0.942  0.444  1.0
  S  S34  1  0.250  0.963  0.729  1.0
  S  S35  1  0.750  0.037  0.271  1.0
  S  S36  1  0.250  0.545  0.635  1.0
  S  S37  1  0.750  0.455  0.365  1.0
  S  S38  1  0.250  0.342  0.901  1.0
  S  S39  1  0.750  0.658  0.099  1.0
[/CIF]
.
The crystal structure described by ErPrS3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(3), two equivalent S(11), and three equivalent S(8) atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second Er site, Er(2) is bonded to one S(2), one S(3), two equivalent S(10), and two equivalent S(9) atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the third Er site, Er(3) is bonded to one S(4), one S(7), two equivalent S(12), and three equivalent S(1) atoms to form a mixture of distorted edge, corner, and face-sharing ErS7 pentagonal bipyramids. In the fourth Er site, Er(4) is bonded to one S(5), one S(6), two equivalent S(12), and three equivalent S(4) atoms to form a mixture of distorted edge, corner, and face-sharing ErS7 pentagonal bipyramids. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one S(11), one S(12), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one S(10), one S(4), two equivalent S(1), two equivalent S(6), and two equivalent S(7) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one S(10), one S(11), two equivalent S(2), two equivalent S(5), and two equivalent S(6) atoms. In the fourth Pr site, Pr(4) is bonded in a 8-coordinate geometry to one S(11), two equivalent S(2), two equivalent S(8), and three equivalent S(9) atoms. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Er(3) and two equivalent Pr(2) atoms to form distorted SPr2Er3 trigonal bipyramids that share corners with four equivalent S(7)Pr4Er square pyramids, corners with two equivalent S(6)Pr4Er trigonal bipyramids, corners with four equivalent S(12)PrEr4 trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids,  an edgeedge with one S(6)Pr4Er trigonal bipyramid,  an edgeedge with one S(12)PrEr4 trigonal bipyramid, edges with four equivalent S(1)Pr2Er3 trigonal bipyramids, and  a faceface with one S(7)Pr4Er square pyramid. In the second S site, S(2) is bonded to one Er(2), two equivalent Pr(3), and two equivalent Pr(4) atoms to form distorted SPr4Er square pyramids that share corners with two equivalent S(8)Pr2Er3 square pyramids,  a cornercorner with one S(3)Pr2Er2 tetrahedra, corners with two equivalent S(9)Pr3Er2 trigonal bipyramids, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(6)Pr4Er trigonal bipyramids,  an edgeedge with one S(8)Pr2Er3 square pyramid, edges with two equivalent S(2)Pr4Er square pyramids,  an edgeedge with one S(5)Pr4Er trigonal bipyramid,  an edgeedge with one S(6)Pr4Er trigonal bipyramid, edges with three equivalent S(9)Pr3Er2 trigonal bipyramids, and edges with two equivalent S(10)Pr2Er2 trigonal pyramids. In the third S site, S(3) is bonded to one Er(1), one Er(2), and two equivalent Pr(1) atoms to form SPr2Er2 tetrahedra that share  a cornercorner with one S(2)Pr4Er square pyramid, corners with two equivalent S(7)Pr4Er square pyramids, corners with three equivalent S(8)Pr2Er3 square pyramids, corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(9)Pr3Er2 trigonal bipyramids, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(12)PrEr4 trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids,  an edgeedge with one S(7)Pr4Er square pyramid, and  an edgeedge with one S(5)Pr4Er trigonal bipyramid. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Er(3), three equivalent Er(4), and one Pr(2) atom. In the fifth S site, S(5) is bonded to one Er(4), two equivalent Pr(1), and two equivalent Pr(3) atoms to form SPr4Er trigonal bipyramids that share corners with two equivalent S(2)Pr4Er square pyramids, corners with two equivalent S(7)Pr4Er square pyramids, corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(6)Pr4Er trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids,  an edgeedge with one S(2)Pr4Er square pyramid,  an edgeedge with one S(7)Pr4Er square pyramid,  an edgeedge with one S(3)Pr2Er2 tetrahedra, edges with two equivalent S(5)Pr4Er trigonal bipyramids, edges with two equivalent S(12)PrEr4 trigonal bipyramids, and  a faceface with one S(6)Pr4Er trigonal bipyramid. In the sixth S site, S(6) is bonded to one Er(4), two equivalent Pr(2), and two equivalent Pr(3) atoms to form distorted SPr4Er trigonal bipyramids that share corners with two equivalent S(2)Pr4Er square pyramids, corners with two equivalent S(7)Pr4Er square pyramids, corners with two equivalent S(1)Pr2Er3 trigonal bipyramids, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(12)PrEr4 trigonal bipyramids,  an edgeedge with one S(2)Pr4Er square pyramid,  an edgeedge with one S(7)Pr4Er square pyramid,  an edgeedge with one S(1)Pr2Er3 trigonal bipyramid, edges with two equivalent S(6)Pr4Er trigonal bipyramids, edges with two equivalent S(10)Pr2Er2 trigonal pyramids, and  a faceface with one S(5)Pr4Er trigonal bipyramid. In the seventh S site, S(7) is bonded to one Er(3), two equivalent Pr(1), and two equivalent Pr(2) atoms to form distorted SPr4Er square pyramids that share corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(6)Pr4Er trigonal bipyramids, corners with four equivalent S(1)Pr2Er3 trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids, edges with two equivalent S(7)Pr4Er square pyramids,  an edgeedge with one S(3)Pr2Er2 tetrahedra,  an edgeedge with one S(5)Pr4Er trigonal bipyramid,  an edgeedge with one S(6)Pr4Er trigonal bipyramid, edges with two equivalent S(12)PrEr4 trigonal bipyramids, and  a faceface with one S(1)Pr2Er3 trigonal bipyramid. In the eighth S site, S(8) is bonded to three equivalent Er(1) and two equivalent Pr(4) atoms to form SPr2Er3 square pyramids that share corners with two equivalent S(2)Pr4Er square pyramids, corners with three equivalent S(3)Pr2Er2 tetrahedra, corners with four equivalent S(9)Pr3Er2 trigonal bipyramids,  an edgeedge with one S(2)Pr4Er square pyramid, edges with four equivalent S(8)Pr2Er3 square pyramids, and  an edgeedge with one S(9)Pr3Er2 trigonal bipyramid. In the ninth S site, S(9) is bonded to two equivalent Er(2) and three equivalent Pr(4) atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with two equivalent S(2)Pr4Er square pyramids, corners with four equivalent S(8)Pr2Er3 square pyramids, corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(10)Pr2Er2 trigonal pyramids,  an edgeedge with one S(8)Pr2Er3 square pyramid, edges with three equivalent S(2)Pr4Er square pyramids, edges with four equivalent S(9)Pr3Er2 trigonal bipyramids, and  an edgeedge with one S(10)Pr2Er2 trigonal pyramid. In the tenth S site, S(10) is bonded to two equivalent Er(2), one Pr(2), and one Pr(3) atom to form SPr2Er2 trigonal pyramids that share corners with two equivalent S(7)Pr4Er square pyramids, corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(1)Pr2Er3 trigonal bipyramids, corners with two equivalent S(9)Pr3Er2 trigonal bipyramids, corners with two equivalent S(5)Pr4Er trigonal bipyramids, corners with two equivalent S(10)Pr2Er2 trigonal pyramids, edges with two equivalent S(2)Pr4Er square pyramids,  an edgeedge with one S(9)Pr3Er2 trigonal bipyramid, and edges with two equivalent S(6)Pr4Er trigonal bipyramids. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to two equivalent Er(1), one Pr(1), one Pr(3), and one Pr(4) atom. In the twelfth S site, S(12) is bonded to two equivalent Er(3), two equivalent Er(4), and one Pr(1) atom to form distorted SPrEr4 trigonal bipyramids that share corners with two equivalent S(3)Pr2Er2 tetrahedra, corners with two equivalent S(6)Pr4Er trigonal bipyramids, corners with four equivalent S(1)Pr2Er3 trigonal bipyramids, edges with two equivalent S(7)Pr4Er square pyramids,  an edgeedge with one S(1)Pr2Er3 trigonal bipyramid, edges with two equivalent S(5)Pr4Er trigonal bipyramids, and edges with two equivalent S(12)PrEr4 trigonal bipyramids. is represented by the CIF card [CIF]
data_PrErS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.967
_cell_length_b   11.043
_cell_length_c   21.537
_cell_angle_alpha   78.581
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   924.830
_cell_formula_units_Z   8
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  0.250  0.303  0.766  1.0
  Pr  Pr1  1  0.750  0.697  0.234  1.0
  Pr  Pr2  1  0.250  0.909  0.864  1.0
  Pr  Pr3  1  0.750  0.091  0.136  1.0
  Pr  Pr4  1  0.250  0.692  0.733  1.0
  Pr  Pr5  1  0.750  0.308  0.267  1.0
  Pr  Pr6  1  0.250  0.799  0.537  1.0
  Pr  Pr7  1  0.750  0.201  0.463  1.0
  Er  Er8  1  0.250  0.553  0.416  1.0
  Er  Er9  1  0.750  0.447  0.584  1.0
  Er  Er10  1  0.250  0.970  0.351  1.0
  Er  Er11  1  0.750  0.030  0.649  1.0
  Er  Er12  1  0.250  0.820  0.046  1.0
  Er  Er13  1  0.750  0.180  0.954  1.0
  Er  Er14  1  0.250  0.478  0.087  1.0
  Er  Er15  1  0.750  0.522  0.913  1.0
  S  S16  1  0.250  0.086  0.036  1.0
  S  S17  1  0.750  0.914  0.964  1.0
  S  S18  1  0.250  0.205  0.365  1.0
  S  S19  1  0.750  0.795  0.635  1.0
  S  S20  1  0.250  0.746  0.324  1.0
  S  S21  1  0.750  0.254  0.676  1.0
  S  S22  1  0.250  0.636  0.964  1.0
  S  S23  1  0.750  0.364  0.036  1.0
  S  S24  1  0.250  0.506  0.220  1.0
  S  S25  1  0.750  0.494  0.780  1.0
  S  S26  1  0.250  0.253  0.173  1.0
  S  S27  1  0.750  0.747  0.827  1.0
  S  S28  1  0.250  0.875  0.163  1.0
  S  S29  1  0.750  0.125  0.837  1.0
  S  S30  1  0.250  0.357  0.514  1.0
  S  S31  1  0.750  0.643  0.486  1.0
  S  S32  1  0.250  0.058  0.556  1.0
  S  S33  1  0.750  0.942  0.444  1.0
  S  S34  1  0.250  0.963  0.729  1.0
  S  S35  1  0.750  0.037  0.271  1.0
  S  S36  1  0.250  0.545  0.635  1.0
  S  S37  1  0.750  0.455  0.365  1.0
  S  S38  1  0.250  0.342  0.901  1.0
  S  S39  1  0.750  0.658  0.099  1.0
[/CIF]
.