The material structure described by Sb17S27 crystallizes in the triclinic P1 space group. There are seventeen inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one S(15), one S(16), one S(25), one S(4), and one S(8) atom to form SbS5 square pyramids that share corners with two equivalent Sb(5)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 6-84°. In the second Sb site, Sb(2) is bonded to one S(12), one S(14), one S(2), one S(20), and one S(6) atom to form edge-sharing SbS5 square pyramids. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to one S(1), one S(15), one S(21), one S(23), one S(27), and one S(4) atom. In the fourth Sb site, Sb(4) is bonded to one S(11), one S(13), one S(19), one S(3), and one S(7) atom to form edge-sharing SbS5 square pyramids. In the fifth Sb site, Sb(5) is bonded to one S(10), one S(15), one S(16), one S(17), one S(27), and one S(5) atom to form SbS6 octahedra that share  a cornercorner with one Sb(12)S6 octahedra, corners with two equivalent Sb(1)S5 square pyramids,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(10)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the sixth Sb site, Sb(6) is bonded to one S(11), one S(2), one S(20), one S(23), and one S(7) atom to form edge-sharing SbS5 square pyramids. In the seventh Sb site, Sb(7) is bonded to one S(1), one S(16), one S(27), one S(4), and one S(9) atom to form SbS5 square pyramids that share corners with two equivalent Sb(16)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra, and  an edgeedge with one Sb(1)S5 square pyramid. The corner-sharing octahedral tilt angles range from 6-84°. In the eighth Sb site, Sb(8) is bonded in a 6-coordinate geometry to one S(12), one S(21), one S(25), one S(4), one S(8), and one S(9) atom. In the ninth Sb site, Sb(9) is bonded in a 6-coordinate geometry to one S(13), one S(16), one S(17), one S(18), one S(22), and one S(5) atom. In the tenth Sb site, Sb(10) is bonded to one S(17), one S(22), one S(25), one S(26), and one S(27) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra, and  an edgeedge with one Sb(5)S6 octahedra. In the eleventh Sb site, Sb(11) is bonded to one S(14), one S(19), one S(24), one S(3), and one S(6) atom to form edge-sharing SbS5 square pyramids. In the twelfth Sb site, Sb(12) is bonded to one S(10), one S(15), one S(21), one S(25), one S(27), and one S(9) atom to form distorted SbS6 octahedra that share  a cornercorner with one Sb(16)S6 octahedra,  a cornercorner with one Sb(5)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid,  an edgeedge with one Sb(10)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the thirteenth Sb site, Sb(13) is bonded to one S(12), one S(14), one S(19), one S(23), and one S(7) atom to form edge-sharing SbS5 square pyramids. In the fourteenth Sb site, Sb(14) is bonded in a 5-coordinate geometry to one S(10), one S(22), one S(26), one S(27), one S(3), and one S(5) atom. In the fifteenth Sb site, Sb(15) is bonded to one S(11), one S(13), one S(20), one S(24), and one S(6) atom to form edge-sharing SbS5 square pyramids. In the sixteenth Sb site, Sb(16) is bonded to one S(10), one S(16), one S(18), one S(22), one S(25), and one S(9) atom to form SbS6 octahedra that share  a cornercorner with one Sb(12)S6 octahedra, corners with two equivalent Sb(7)S5 square pyramids,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the seventeenth Sb site, Sb(17) is bonded in a 5-coordinate geometry to one S(10), one S(17), one S(18), one S(24), and one S(26) atom. There are twenty-seven inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one Sb(3) and one Sb(7) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Sb(2) and one Sb(6) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Sb(11), one Sb(14), and one Sb(4) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Sb(1), one Sb(3), one Sb(7), and one Sb(8) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Sb(14), one Sb(5), and one Sb(9) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Sb(11), one Sb(15), and one Sb(2) atom. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Sb(13), one Sb(4), and one Sb(6) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one Sb(1) and one Sb(8) atom. In the ninth S site, S(9) is bonded in a distorted rectangular see-saw-like geometry to one Sb(12), one Sb(16), one Sb(7), and one Sb(8) atom. In the tenth S site, S(10) is bonded to one Sb(12), one Sb(14), one Sb(16), one Sb(17), and one Sb(5) atom to form distorted edge-sharing SSb5 square pyramids. In the eleventh S site, S(11) is bonded in a distorted T-shaped geometry to one Sb(15), one Sb(4), and one Sb(6) atom. In the twelfth S site, S(12) is bonded in a trigonal non-coplanar geometry to one Sb(13), one Sb(2), and one Sb(8) atom. In the thirteenth S site, S(13) is bonded in a trigonal non-coplanar geometry to one Sb(15), one Sb(4), and one Sb(9) atom. In the fourteenth S site, S(14) is bonded in a 3-coordinate geometry to one Sb(11), one Sb(13), and one Sb(2) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Sb(1), one Sb(12), one Sb(3), and one Sb(5) atom. In the sixteenth S site, S(16) is bonded to one Sb(1), one Sb(16), one Sb(5), one Sb(7), and one Sb(9) atom to form distorted edge-sharing SSb5 square pyramids. In the seventeenth S site, S(17) is bonded in a square co-planar geometry to one Sb(10), one Sb(17), one Sb(5), and one Sb(9) atom. In the eighteenth S site, S(18) is bonded in a distorted T-shaped geometry to one Sb(16), one Sb(17), and one Sb(9) atom. In the nineteenth S site, S(19) is bonded in a distorted T-shaped geometry to one Sb(11), one Sb(13), and one Sb(4) atom. In the twentieth S site, S(20) is bonded in a distorted T-shaped geometry to one Sb(15), one Sb(2), and one Sb(6) atom. In the twenty-first S site, S(21) is bonded in a distorted trigonal non-coplanar geometry to one Sb(12), one Sb(3), and one Sb(8) atom. In the twenty-second S site, S(22) is bonded in a rectangular see-saw-like geometry to one Sb(10), one Sb(14), one Sb(16), and one Sb(9) atom. In the twenty-third S site, S(23) is bonded in a trigonal non-coplanar geometry to one Sb(13), one Sb(3), and one Sb(6) atom. In the twenty-fourth S site, S(24) is bonded in a trigonal non-coplanar geometry to one Sb(11), one Sb(15), and one Sb(17) atom. In the twenty-fifth S site, S(25) is bonded in a distorted rectangular see-saw-like geometry to one Sb(1), one Sb(10), one Sb(12), one Sb(16), and one Sb(8) atom. In the twenty-sixth S site, S(26) is bonded in a distorted trigonal non-coplanar geometry to one Sb(10), one Sb(14), and one Sb(17) atom. In the twenty-seventh S site, S(27) is bonded in a distorted rectangular see-saw-like geometry to one Sb(10), one Sb(12), one Sb(14), one Sb(3), one Sb(5), and one Sb(7) atom. is represented by the CIF card [CIF]
data_Sb17S27
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.776
_cell_length_b   8.791
_cell_length_c   15.387
_cell_angle_alpha   103.693
_cell_angle_beta   95.388
_cell_angle_gamma   96.584
_symmetry_Int_Tables_number   1
_cell_volume   1136.715
_cell_formula_units_Z   1
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
  Sb  Sb0  1  0.619  0.336  0.922  1.0
  Sb  Sb1  1  0.121  0.597  0.612  1.0
  Sb  Sb2  1  0.879  0.009  0.801  1.0
  Sb  Sb3  1  0.544  0.054  0.391  1.0
  Sb  Sb4  1  0.052  0.329  0.066  1.0
  Sb  Sb5  1  0.808  0.283  0.612  1.0
  Sb  Sb6  1  0.280  0.998  0.923  1.0
  Sb  Sb7  1  0.527  0.658  0.801  1.0
  Sb  Sb8  1  0.474  0.321  0.194  1.0
  Sb  Sb9  1  0.712  1.000  0.069  1.0
  Sb  Sb10  1  0.213  0.719  0.392  1.0
  Sb  Sb11  1  0.955  0.666  0.930  1.0
  Sb  Sb12  1  0.449  0.953  0.608  1.0
  Sb  Sb13  1  0.140  0.994  0.196  1.0
  Sb  Sb14  1  0.876  0.386  0.389  1.0
  Sb  Sb15  1  0.381  0.658  0.066  1.0
  Sb  Sb16  1  0.803  0.657  0.197  1.0
  S  S17  1  0.155  0.016  0.774  1.0
  S  S18  1  0.097  0.334  0.651  1.0
  S  S19  1  0.220  0.018  0.355  1.0
  S  S20  1  0.563  0.023  0.876  1.0
  S  S21  1  0.171  0.305  0.223  1.0
  S  S22  1  0.180  0.465  0.460  1.0
  S  S23  1  0.482  0.200  0.538  1.0
  S  S24  1  0.503  0.365  0.774  1.0
  S  S25  1  0.237  0.690  0.883  1.0
  S  S26  1  0.098  0.647  0.122  1.0
  S  S27  1  0.843  0.128  0.460  1.0
  S  S28  1  0.439  0.642  0.643  1.0
  S  S29  1  0.556  0.350  0.357  1.0
  S  S30  1  0.158  0.876  0.538  1.0
  S  S31  1  0.900  0.354  0.882  1.0
  S  S32  1  0.324  0.346  0.006  1.0
  S  S33  1  0.761  0.317  0.128  1.0
  S  S34  1  0.507  0.639  0.224  1.0
  S  S35  1  0.513  0.796  0.464  1.0
  S  S36  1  0.819  0.537  0.537  1.0
  S  S37  1  0.827  0.695  0.776  1.0
  S  S38  1  0.432  0.987  0.127  1.0
  S  S39  1  0.787  0.989  0.643  1.0
  S  S40  1  0.888  0.684  0.358  1.0
  S  S41  1  0.666  0.672  0.001  1.0
  S  S42  1  0.838  0.972  0.222  1.0
  S  S43  1  0.995  0.002  0.001  1.0
[/CIF]
.
The material structure described by Sb17S27 crystallizes in the triclinic P1 space group. There are seventeen inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one S(15), one S(16), one S(25), one S(4), and one S(8) atom to form SbS5 square pyramids that share corners with two equivalent Sb(5)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 6-84°. In the second Sb site, Sb(2) is bonded to one S(12), one S(14), one S(2), one S(20), and one S(6) atom to form edge-sharing SbS5 square pyramids. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to one S(1), one S(15), one S(21), one S(23), one S(27), and one S(4) atom. In the fourth Sb site, Sb(4) is bonded to one S(11), one S(13), one S(19), one S(3), and one S(7) atom to form edge-sharing SbS5 square pyramids. In the fifth Sb site, Sb(5) is bonded to one S(10), one S(15), one S(16), one S(17), one S(27), and one S(5) atom to form SbS6 octahedra that share  a cornercorner with one Sb(12)S6 octahedra, corners with two equivalent Sb(1)S5 square pyramids,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(10)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the sixth Sb site, Sb(6) is bonded to one S(11), one S(2), one S(20), one S(23), and one S(7) atom to form edge-sharing SbS5 square pyramids. In the seventh Sb site, Sb(7) is bonded to one S(1), one S(16), one S(27), one S(4), and one S(9) atom to form SbS5 square pyramids that share corners with two equivalent Sb(16)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra, and  an edgeedge with one Sb(1)S5 square pyramid. The corner-sharing octahedral tilt angles range from 6-84°. In the eighth Sb site, Sb(8) is bonded in a 6-coordinate geometry to one S(12), one S(21), one S(25), one S(4), one S(8), and one S(9) atom. In the ninth Sb site, Sb(9) is bonded in a 6-coordinate geometry to one S(13), one S(16), one S(17), one S(18), one S(22), and one S(5) atom. In the tenth Sb site, Sb(10) is bonded to one S(17), one S(22), one S(25), one S(26), and one S(27) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra, and  an edgeedge with one Sb(5)S6 octahedra. In the eleventh Sb site, Sb(11) is bonded to one S(14), one S(19), one S(24), one S(3), and one S(6) atom to form edge-sharing SbS5 square pyramids. In the twelfth Sb site, Sb(12) is bonded to one S(10), one S(15), one S(21), one S(25), one S(27), and one S(9) atom to form distorted SbS6 octahedra that share  a cornercorner with one Sb(16)S6 octahedra,  a cornercorner with one Sb(5)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid,  an edgeedge with one Sb(10)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the thirteenth Sb site, Sb(13) is bonded to one S(12), one S(14), one S(19), one S(23), and one S(7) atom to form edge-sharing SbS5 square pyramids. In the fourteenth Sb site, Sb(14) is bonded in a 5-coordinate geometry to one S(10), one S(22), one S(26), one S(27), one S(3), and one S(5) atom. In the fifteenth Sb site, Sb(15) is bonded to one S(11), one S(13), one S(20), one S(24), and one S(6) atom to form edge-sharing SbS5 square pyramids. In the sixteenth Sb site, Sb(16) is bonded to one S(10), one S(16), one S(18), one S(22), one S(25), and one S(9) atom to form SbS6 octahedra that share  a cornercorner with one Sb(12)S6 octahedra, corners with two equivalent Sb(7)S5 square pyramids,  an edgeedge with one Sb(12)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the seventeenth Sb site, Sb(17) is bonded in a 5-coordinate geometry to one S(10), one S(17), one S(18), one S(24), and one S(26) atom. There are twenty-seven inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one Sb(3) and one Sb(7) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Sb(2) and one Sb(6) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Sb(11), one Sb(14), and one Sb(4) atom. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one Sb(1), one Sb(3), one Sb(7), and one Sb(8) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Sb(14), one Sb(5), and one Sb(9) atom. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Sb(11), one Sb(15), and one Sb(2) atom. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Sb(13), one Sb(4), and one Sb(6) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one Sb(1) and one Sb(8) atom. In the ninth S site, S(9) is bonded in a distorted rectangular see-saw-like geometry to one Sb(12), one Sb(16), one Sb(7), and one Sb(8) atom. In the tenth S site, S(10) is bonded to one Sb(12), one Sb(14), one Sb(16), one Sb(17), and one Sb(5) atom to form distorted edge-sharing SSb5 square pyramids. In the eleventh S site, S(11) is bonded in a distorted T-shaped geometry to one Sb(15), one Sb(4), and one Sb(6) atom. In the twelfth S site, S(12) is bonded in a trigonal non-coplanar geometry to one Sb(13), one Sb(2), and one Sb(8) atom. In the thirteenth S site, S(13) is bonded in a trigonal non-coplanar geometry to one Sb(15), one Sb(4), and one Sb(9) atom. In the fourteenth S site, S(14) is bonded in a 3-coordinate geometry to one Sb(11), one Sb(13), and one Sb(2) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Sb(1), one Sb(12), one Sb(3), and one Sb(5) atom. In the sixteenth S site, S(16) is bonded to one Sb(1), one Sb(16), one Sb(5), one Sb(7), and one Sb(9) atom to form distorted edge-sharing SSb5 square pyramids. In the seventeenth S site, S(17) is bonded in a square co-planar geometry to one Sb(10), one Sb(17), one Sb(5), and one Sb(9) atom. In the eighteenth S site, S(18) is bonded in a distorted T-shaped geometry to one Sb(16), one Sb(17), and one Sb(9) atom. In the nineteenth S site, S(19) is bonded in a distorted T-shaped geometry to one Sb(11), one Sb(13), and one Sb(4) atom. In the twentieth S site, S(20) is bonded in a distorted T-shaped geometry to one Sb(15), one Sb(2), and one Sb(6) atom. In the twenty-first S site, S(21) is bonded in a distorted trigonal non-coplanar geometry to one Sb(12), one Sb(3), and one Sb(8) atom. In the twenty-second S site, S(22) is bonded in a rectangular see-saw-like geometry to one Sb(10), one Sb(14), one Sb(16), and one Sb(9) atom. In the twenty-third S site, S(23) is bonded in a trigonal non-coplanar geometry to one Sb(13), one Sb(3), and one Sb(6) atom. In the twenty-fourth S site, S(24) is bonded in a trigonal non-coplanar geometry to one Sb(11), one Sb(15), and one Sb(17) atom. In the twenty-fifth S site, S(25) is bonded in a distorted rectangular see-saw-like geometry to one Sb(1), one Sb(10), one Sb(12), one Sb(16), and one Sb(8) atom. In the twenty-sixth S site, S(26) is bonded in a distorted trigonal non-coplanar geometry to one Sb(10), one Sb(14), and one Sb(17) atom. In the twenty-seventh S site, S(27) is bonded in a distorted rectangular see-saw-like geometry to one Sb(10), one Sb(12), one Sb(14), one Sb(3), one Sb(5), and one Sb(7) atom. is represented by the CIF card [CIF]
data_Sb17S27
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.776
_cell_length_b   8.791
_cell_length_c   15.387
_cell_angle_alpha   103.693
_cell_angle_beta   95.388
_cell_angle_gamma   96.584
_symmetry_Int_Tables_number   1
_cell_volume   1136.715
_cell_formula_units_Z   1
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
  Sb  Sb0  1  0.619  0.336  0.922  1.0
  Sb  Sb1  1  0.121  0.597  0.612  1.0
  Sb  Sb2  1  0.879  0.009  0.801  1.0
  Sb  Sb3  1  0.544  0.054  0.391  1.0
  Sb  Sb4  1  0.052  0.329  0.066  1.0
  Sb  Sb5  1  0.808  0.283  0.612  1.0
  Sb  Sb6  1  0.280  0.998  0.923  1.0
  Sb  Sb7  1  0.527  0.658  0.801  1.0
  Sb  Sb8  1  0.474  0.321  0.194  1.0
  Sb  Sb9  1  0.712  1.000  0.069  1.0
  Sb  Sb10  1  0.213  0.719  0.392  1.0
  Sb  Sb11  1  0.955  0.666  0.930  1.0
  Sb  Sb12  1  0.449  0.953  0.608  1.0
  Sb  Sb13  1  0.140  0.994  0.196  1.0
  Sb  Sb14  1  0.876  0.386  0.389  1.0
  Sb  Sb15  1  0.381  0.658  0.066  1.0
  Sb  Sb16  1  0.803  0.657  0.197  1.0
  S  S17  1  0.155  0.016  0.774  1.0
  S  S18  1  0.097  0.334  0.651  1.0
  S  S19  1  0.220  0.018  0.355  1.0
  S  S20  1  0.563  0.023  0.876  1.0
  S  S21  1  0.171  0.305  0.223  1.0
  S  S22  1  0.180  0.465  0.460  1.0
  S  S23  1  0.482  0.200  0.538  1.0
  S  S24  1  0.503  0.365  0.774  1.0
  S  S25  1  0.237  0.690  0.883  1.0
  S  S26  1  0.098  0.647  0.122  1.0
  S  S27  1  0.843  0.128  0.460  1.0
  S  S28  1  0.439  0.642  0.643  1.0
  S  S29  1  0.556  0.350  0.357  1.0
  S  S30  1  0.158  0.876  0.538  1.0
  S  S31  1  0.900  0.354  0.882  1.0
  S  S32  1  0.324  0.346  0.006  1.0
  S  S33  1  0.761  0.317  0.128  1.0
  S  S34  1  0.507  0.639  0.224  1.0
  S  S35  1  0.513  0.796  0.464  1.0
  S  S36  1  0.819  0.537  0.537  1.0
  S  S37  1  0.827  0.695  0.776  1.0
  S  S38  1  0.432  0.987  0.127  1.0
  S  S39  1  0.787  0.989  0.643  1.0
  S  S40  1  0.888  0.684  0.358  1.0
  S  S41  1  0.666  0.672  0.001  1.0
  S  S42  1  0.838  0.972  0.222  1.0
  S  S43  1  0.995  0.002  0.001  1.0
[/CIF]
.