The compound described by Ho12Si5S28 crystallizes in the triclinic P1 space group. There are twelve inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to one S(11), one S(13), one S(17), one S(19), one S(27), one S(28), one S(4), and one S(6) atom. In the second Ho site, Ho(2) is bonded in a 7-coordinate geometry to one S(12), one S(14), one S(18), one S(20), one S(28), one S(3), and one S(5) atom. In the third Ho site, Ho(3) is bonded in a 7-coordinate geometry to one S(13), one S(2), one S(20), one S(21), one S(23), one S(6), and one S(8) atom. In the fourth Ho site, Ho(4) is bonded in a 8-coordinate geometry to one S(1), one S(14), one S(19), one S(22), one S(23), one S(24), one S(5), and one S(7) atom. In the fifth Ho site, Ho(5) is bonded in a 7-coordinate geometry to one S(13), one S(18), one S(2), one S(21), one S(25), one S(4), and one S(9) atom. In the sixth Ho site, Ho(6) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(14), one S(17), one S(22), one S(25), one S(26), and one S(3) atom. In the seventh Ho site, Ho(7) is bonded in a 8-coordinate geometry to one S(11), one S(15), one S(21), one S(22), one S(23), one S(25), one S(5), and one S(9) atom. In the eighth Ho site, Ho(8) is bonded in a 8-coordinate geometry to one S(10), one S(12), one S(16), one S(21), one S(22), one S(24), one S(26), and one S(6) atom. In the ninth Ho site, Ho(9) is bonded in a 8-coordinate geometry to one S(11), one S(15), one S(17), one S(18), one S(2), one S(26), one S(27), and one S(7) atom. In the tenth Ho site, Ho(10) is bonded in a 8-coordinate geometry to one S(1), one S(12), one S(16), one S(17), one S(18), one S(25), one S(28), and one S(8) atom. In the eleventh Ho site, Ho(11) is bonded in a 8-coordinate geometry to one S(15), one S(19), one S(20), one S(24), one S(27), one S(3), one S(7), and one S(9) atom. In the twelfth Ho site, Ho(12) is bonded in a 8-coordinate geometry to one S(10), one S(16), one S(19), one S(20), one S(23), one S(28), one S(4), and one S(8) atom. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(1), one S(13), one S(3), and one S(5) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(14), one S(2), one S(4), and one S(6) atom. In the third Si site, Si(3) is bonded in a tetrahedral geometry to one S(11), one S(16), one S(7), and one S(9) atom. In the fourth Si site, Si(4) is bonded in a tetrahedral geometry to one S(10), one S(12), one S(15), and one S(8) atom. In the fifth Si site, Si(5) is bonded in an octahedral geometry to one S(17), one S(19), one S(22), one S(24), one S(26), and one S(27) atom. There are twenty-eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ho(10), one Ho(4), one Ho(6), and one Si(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ho(3), one Ho(5), one Ho(9), and one Si(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Ho(11), one Ho(2), one Ho(6), and one Si(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(12), one Ho(5), and one Si(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Ho(2), one Ho(4), one Ho(7), and one Si(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Ho(1), one Ho(3), one Ho(8), and one Si(2) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Ho(11), one Ho(4), one Ho(9), and one Si(3) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Ho(10), one Ho(12), one Ho(3), and one Si(4) atom. In the ninth S site, S(9) is bonded in a distorted rectangular see-saw-like geometry to one Ho(11), one Ho(5), one Ho(7), and one Si(3) atom. In the tenth S site, S(10) is bonded in a distorted rectangular see-saw-like geometry to one Ho(12), one Ho(6), one Ho(8), and one Si(4) atom. In the eleventh S site, S(11) is bonded in a distorted rectangular see-saw-like geometry to one Ho(1), one Ho(7), one Ho(9), and one Si(3) atom. In the twelfth S site, S(12) is bonded in a distorted rectangular see-saw-like geometry to one Ho(10), one Ho(2), one Ho(8), and one Si(4) atom. In the thirteenth S site, S(13) is bonded to one Ho(1), one Ho(3), one Ho(5), and one Si(1) atom to form SHo3Si tetrahedra that share  a cornercorner with one S(27)Ho3Si trigonal pyramid and corners with two equivalent S(21)Ho4 trigonal pyramids. In the fourteenth S site, S(14) is bonded to one Ho(2), one Ho(4), one Ho(6), and one Si(2) atom to form distorted corner-sharing SHo3Si tetrahedra. In the fifteenth S site, S(15) is bonded to one Ho(11), one Ho(7), one Ho(9), and one Si(4) atom to form distorted SHo3Si tetrahedra that share  a cornercorner with one S(24)Ho3Si trigonal pyramid,  a cornercorner with one S(26)Ho3Si trigonal pyramid,  a cornercorner with one S(21)Ho4 trigonal pyramid, and corners with two equivalent S(27)Ho3Si trigonal pyramids. In the sixteenth S site, S(16) is bonded to one Ho(10), one Ho(12), one Ho(8), and one Si(3) atom to form distorted SHo3Si tetrahedra that share  a cornercorner with one S(24)Ho3Si trigonal pyramid,  a cornercorner with one S(26)Ho3Si trigonal pyramid, and  a cornercorner with one S(21)Ho4 trigonal pyramid. In the seventeenth S site, S(17) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(10), one Ho(6), one Ho(9), and one Si(5) atom. In the eighteenth S site, S(18) is bonded in a 4-coordinate geometry to one Ho(10), one Ho(2), one Ho(5), and one Ho(9) atom. In the nineteenth S site, S(19) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(11), one Ho(12), one Ho(4), and one Si(5) atom. In the twentieth S site, S(20) is bonded in a 4-coordinate geometry to one Ho(11), one Ho(12), one Ho(2), and one Ho(3) atom. In the twenty-first S site, S(21) is bonded to one Ho(3), one Ho(5), one Ho(7), and one Ho(8) atom to form distorted corner-sharing SHo4 trigonal pyramids. In the twenty-second S site, S(22) is bonded in a 5-coordinate geometry to one Ho(4), one Ho(6), one Ho(7), one Ho(8), and one Si(5) atom. In the twenty-third S site, S(23) is bonded in a distorted square co-planar geometry to one Ho(12), one Ho(3), one Ho(4), and one Ho(7) atom. In the twenty-fourth S site, S(24) is bonded to one Ho(11), one Ho(4), one Ho(8), and one Si(5) atom to form distorted SHo3Si trigonal pyramids that share  a cornercorner with one S(14)Ho3Si tetrahedra,  a cornercorner with one S(15)Ho3Si tetrahedra,  a cornercorner with one S(16)Ho3Si tetrahedra,  a cornercorner with one S(21)Ho4 trigonal pyramid,  an edgeedge with one S(26)Ho3Si trigonal pyramid, and  an edgeedge with one S(27)Ho3Si trigonal pyramid. In the twenty-fifth S site, S(25) is bonded in a distorted square co-planar geometry to one Ho(10), one Ho(5), one Ho(6), and one Ho(7) atom. In the twenty-sixth S site, S(26) is bonded to one Ho(6), one Ho(8), one Ho(9), and one Si(5) atom to form distorted SHo3Si trigonal pyramids that share  a cornercorner with one S(14)Ho3Si tetrahedra,  a cornercorner with one S(15)Ho3Si tetrahedra,  a cornercorner with one S(16)Ho3Si tetrahedra,  a cornercorner with one S(21)Ho4 trigonal pyramid,  an edgeedge with one S(24)Ho3Si trigonal pyramid, and  an edgeedge with one S(27)Ho3Si trigonal pyramid. In the twenty-seventh S site, S(27) is bonded to one Ho(1), one Ho(11), one Ho(9), and one Si(5) atom to form a mixture of distorted edge and corner-sharing SHo3Si trigonal pyramids. In the twenty-eighth S site, S(28) is bonded in a distorted square co-planar geometry to one Ho(1), one Ho(10), one Ho(12), and one Ho(2) atom. is represented by the CIF card [CIF]
data_Ho12Si5S28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.768
_cell_length_b   11.307
_cell_length_c   11.311
_cell_angle_alpha   60.729
_cell_angle_beta   64.421
_cell_angle_gamma   64.413
_symmetry_Int_Tables_number   1
_cell_volume   943.417
_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
  Ho  Ho0  1  0.771  0.571  0.795  1.0
  Ho  Ho1  1  0.783  0.042  0.306  1.0
  Ho  Ho2  1  0.349  0.802  0.067  1.0
  Ho  Ho3  1  0.365  0.318  0.544  1.0
  Ho  Ho4  1  0.867  0.760  0.025  1.0
  Ho  Ho5  1  0.866  0.272  0.497  1.0
  Ho  Ho6  1  0.218  0.462  0.192  1.0
  Ho  Ho7  1  0.227  0.936  0.695  1.0
  Ho  Ho8  1  0.632  0.190  0.949  1.0
  Ho  Ho9  1  0.654  0.700  0.430  1.0
  Ho  Ho10  1  0.139  0.235  0.993  1.0
  Ho  Ho11  1  0.130  0.743  0.474  1.0
  Si  Si12  1  0.666  0.420  0.245  1.0
  Si  Si13  1  0.667  0.921  0.748  1.0
  Si  Si14  1  0.333  0.502  0.832  1.0
  Si  Si15  1  0.334  0.000  0.333  1.0
  Si  Si16  1  1.000  0.274  0.726  1.0
  S  S17  1  0.583  0.460  0.436  1.0
  S  S18  1  0.578  0.961  0.938  1.0
  S  S19  1  0.894  0.269  0.245  1.0
  S  S20  1  0.899  0.777  0.754  1.0
  S  S21  1  0.529  0.296  0.275  1.0
  S  S22  1  0.515  0.808  0.784  1.0
  S  S23  1  0.419  0.311  0.792  1.0
  S  S24  1  0.421  0.811  0.292  1.0
  S  S25  1  0.103  0.498  0.978  1.0
  S  S26  1  0.103  0.998  0.480  1.0
  S  S27  1  0.479  0.469  0.950  1.0
  S  S28  1  0.475  0.970  0.452  1.0
  S  S29  1  0.667  0.604  0.061  1.0
  S  S30  1  0.666  0.105  0.563  1.0
  S  S31  1  0.328  0.191  0.154  1.0
  S  S32  1  0.339  0.680  0.642  1.0
  S  S33  1  0.763  0.430  0.658  1.0
  S  S34  1  0.743  0.947  0.153  1.0
  S  S35  1  0.088  0.461  0.688  1.0
  S  S36  1  0.100  0.976  0.182  1.0
  S  S37  1  0.158  0.768  0.974  1.0
  S  S38  1  0.149  0.268  0.495  1.0
  S  S39  1  0.259  0.592  0.310  1.0
  S  S40  1  0.229  0.120  0.789  1.0
  S  S41  1  0.903  0.561  0.278  1.0
  S  S42  1  0.910  0.095  0.765  1.0
  S  S43  1  0.860  0.280  0.949  1.0
  S  S44  1  0.839  0.770  0.489  1.0
[/CIF]
.
The compound described by Ho12Si5S28 crystallizes in the triclinic P1 space group. There are twelve inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to one S(11), one S(13), one S(17), one S(19), one S(27), one S(28), one S(4), and one S(6) atom. In the second Ho site, Ho(2) is bonded in a 7-coordinate geometry to one S(12), one S(14), one S(18), one S(20), one S(28), one S(3), and one S(5) atom. In the third Ho site, Ho(3) is bonded in a 7-coordinate geometry to one S(13), one S(2), one S(20), one S(21), one S(23), one S(6), and one S(8) atom. In the fourth Ho site, Ho(4) is bonded in a 8-coordinate geometry to one S(1), one S(14), one S(19), one S(22), one S(23), one S(24), one S(5), and one S(7) atom. In the fifth Ho site, Ho(5) is bonded in a 7-coordinate geometry to one S(13), one S(18), one S(2), one S(21), one S(25), one S(4), and one S(9) atom. In the sixth Ho site, Ho(6) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(14), one S(17), one S(22), one S(25), one S(26), and one S(3) atom. In the seventh Ho site, Ho(7) is bonded in a 8-coordinate geometry to one S(11), one S(15), one S(21), one S(22), one S(23), one S(25), one S(5), and one S(9) atom. In the eighth Ho site, Ho(8) is bonded in a 8-coordinate geometry to one S(10), one S(12), one S(16), one S(21), one S(22), one S(24), one S(26), and one S(6) atom. In the ninth Ho site, Ho(9) is bonded in a 8-coordinate geometry to one S(11), one S(15), one S(17), one S(18), one S(2), one S(26), one S(27), and one S(7) atom. In the tenth Ho site, Ho(10) is bonded in a 8-coordinate geometry to one S(1), one S(12), one S(16), one S(17), one S(18), one S(25), one S(28), and one S(8) atom. In the eleventh Ho site, Ho(11) is bonded in a 8-coordinate geometry to one S(15), one S(19), one S(20), one S(24), one S(27), one S(3), one S(7), and one S(9) atom. In the twelfth Ho site, Ho(12) is bonded in a 8-coordinate geometry to one S(10), one S(16), one S(19), one S(20), one S(23), one S(28), one S(4), and one S(8) atom. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(1), one S(13), one S(3), and one S(5) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(14), one S(2), one S(4), and one S(6) atom. In the third Si site, Si(3) is bonded in a tetrahedral geometry to one S(11), one S(16), one S(7), and one S(9) atom. In the fourth Si site, Si(4) is bonded in a tetrahedral geometry to one S(10), one S(12), one S(15), and one S(8) atom. In the fifth Si site, Si(5) is bonded in an octahedral geometry to one S(17), one S(19), one S(22), one S(24), one S(26), and one S(27) atom. There are twenty-eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ho(10), one Ho(4), one Ho(6), and one Si(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ho(3), one Ho(5), one Ho(9), and one Si(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Ho(11), one Ho(2), one Ho(6), and one Si(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(12), one Ho(5), and one Si(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Ho(2), one Ho(4), one Ho(7), and one Si(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Ho(1), one Ho(3), one Ho(8), and one Si(2) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Ho(11), one Ho(4), one Ho(9), and one Si(3) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Ho(10), one Ho(12), one Ho(3), and one Si(4) atom. In the ninth S site, S(9) is bonded in a distorted rectangular see-saw-like geometry to one Ho(11), one Ho(5), one Ho(7), and one Si(3) atom. In the tenth S site, S(10) is bonded in a distorted rectangular see-saw-like geometry to one Ho(12), one Ho(6), one Ho(8), and one Si(4) atom. In the eleventh S site, S(11) is bonded in a distorted rectangular see-saw-like geometry to one Ho(1), one Ho(7), one Ho(9), and one Si(3) atom. In the twelfth S site, S(12) is bonded in a distorted rectangular see-saw-like geometry to one Ho(10), one Ho(2), one Ho(8), and one Si(4) atom. In the thirteenth S site, S(13) is bonded to one Ho(1), one Ho(3), one Ho(5), and one Si(1) atom to form SHo3Si tetrahedra that share  a cornercorner with one S(27)Ho3Si trigonal pyramid and corners with two equivalent S(21)Ho4 trigonal pyramids. In the fourteenth S site, S(14) is bonded to one Ho(2), one Ho(4), one Ho(6), and one Si(2) atom to form distorted corner-sharing SHo3Si tetrahedra. In the fifteenth S site, S(15) is bonded to one Ho(11), one Ho(7), one Ho(9), and one Si(4) atom to form distorted SHo3Si tetrahedra that share  a cornercorner with one S(24)Ho3Si trigonal pyramid,  a cornercorner with one S(26)Ho3Si trigonal pyramid,  a cornercorner with one S(21)Ho4 trigonal pyramid, and corners with two equivalent S(27)Ho3Si trigonal pyramids. In the sixteenth S site, S(16) is bonded to one Ho(10), one Ho(12), one Ho(8), and one Si(3) atom to form distorted SHo3Si tetrahedra that share  a cornercorner with one S(24)Ho3Si trigonal pyramid,  a cornercorner with one S(26)Ho3Si trigonal pyramid, and  a cornercorner with one S(21)Ho4 trigonal pyramid. In the seventeenth S site, S(17) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(10), one Ho(6), one Ho(9), and one Si(5) atom. In the eighteenth S site, S(18) is bonded in a 4-coordinate geometry to one Ho(10), one Ho(2), one Ho(5), and one Ho(9) atom. In the nineteenth S site, S(19) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(11), one Ho(12), one Ho(4), and one Si(5) atom. In the twentieth S site, S(20) is bonded in a 4-coordinate geometry to one Ho(11), one Ho(12), one Ho(2), and one Ho(3) atom. In the twenty-first S site, S(21) is bonded to one Ho(3), one Ho(5), one Ho(7), and one Ho(8) atom to form distorted corner-sharing SHo4 trigonal pyramids. In the twenty-second S site, S(22) is bonded in a 5-coordinate geometry to one Ho(4), one Ho(6), one Ho(7), one Ho(8), and one Si(5) atom. In the twenty-third S site, S(23) is bonded in a distorted square co-planar geometry to one Ho(12), one Ho(3), one Ho(4), and one Ho(7) atom. In the twenty-fourth S site, S(24) is bonded to one Ho(11), one Ho(4), one Ho(8), and one Si(5) atom to form distorted SHo3Si trigonal pyramids that share  a cornercorner with one S(14)Ho3Si tetrahedra,  a cornercorner with one S(15)Ho3Si tetrahedra,  a cornercorner with one S(16)Ho3Si tetrahedra,  a cornercorner with one S(21)Ho4 trigonal pyramid,  an edgeedge with one S(26)Ho3Si trigonal pyramid, and  an edgeedge with one S(27)Ho3Si trigonal pyramid. In the twenty-fifth S site, S(25) is bonded in a distorted square co-planar geometry to one Ho(10), one Ho(5), one Ho(6), and one Ho(7) atom. In the twenty-sixth S site, S(26) is bonded to one Ho(6), one Ho(8), one Ho(9), and one Si(5) atom to form distorted SHo3Si trigonal pyramids that share  a cornercorner with one S(14)Ho3Si tetrahedra,  a cornercorner with one S(15)Ho3Si tetrahedra,  a cornercorner with one S(16)Ho3Si tetrahedra,  a cornercorner with one S(21)Ho4 trigonal pyramid,  an edgeedge with one S(24)Ho3Si trigonal pyramid, and  an edgeedge with one S(27)Ho3Si trigonal pyramid. In the twenty-seventh S site, S(27) is bonded to one Ho(1), one Ho(11), one Ho(9), and one Si(5) atom to form a mixture of distorted edge and corner-sharing SHo3Si trigonal pyramids. In the twenty-eighth S site, S(28) is bonded in a distorted square co-planar geometry to one Ho(1), one Ho(10), one Ho(12), and one Ho(2) atom. is represented by the CIF card [CIF]
data_Ho12Si5S28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.768
_cell_length_b   11.307
_cell_length_c   11.311
_cell_angle_alpha   60.729
_cell_angle_beta   64.421
_cell_angle_gamma   64.413
_symmetry_Int_Tables_number   1
_cell_volume   943.417
_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
  Ho  Ho0  1  0.771  0.571  0.795  1.0
  Ho  Ho1  1  0.783  0.042  0.306  1.0
  Ho  Ho2  1  0.349  0.802  0.067  1.0
  Ho  Ho3  1  0.365  0.318  0.544  1.0
  Ho  Ho4  1  0.867  0.760  0.025  1.0
  Ho  Ho5  1  0.866  0.272  0.497  1.0
  Ho  Ho6  1  0.218  0.462  0.192  1.0
  Ho  Ho7  1  0.227  0.936  0.695  1.0
  Ho  Ho8  1  0.632  0.190  0.949  1.0
  Ho  Ho9  1  0.654  0.700  0.430  1.0
  Ho  Ho10  1  0.139  0.235  0.993  1.0
  Ho  Ho11  1  0.130  0.743  0.474  1.0
  Si  Si12  1  0.666  0.420  0.245  1.0
  Si  Si13  1  0.667  0.921  0.748  1.0
  Si  Si14  1  0.333  0.502  0.832  1.0
  Si  Si15  1  0.334  0.000  0.333  1.0
  Si  Si16  1  1.000  0.274  0.726  1.0
  S  S17  1  0.583  0.460  0.436  1.0
  S  S18  1  0.578  0.961  0.938  1.0
  S  S19  1  0.894  0.269  0.245  1.0
  S  S20  1  0.899  0.777  0.754  1.0
  S  S21  1  0.529  0.296  0.275  1.0
  S  S22  1  0.515  0.808  0.784  1.0
  S  S23  1  0.419  0.311  0.792  1.0
  S  S24  1  0.421  0.811  0.292  1.0
  S  S25  1  0.103  0.498  0.978  1.0
  S  S26  1  0.103  0.998  0.480  1.0
  S  S27  1  0.479  0.469  0.950  1.0
  S  S28  1  0.475  0.970  0.452  1.0
  S  S29  1  0.667  0.604  0.061  1.0
  S  S30  1  0.666  0.105  0.563  1.0
  S  S31  1  0.328  0.191  0.154  1.0
  S  S32  1  0.339  0.680  0.642  1.0
  S  S33  1  0.763  0.430  0.658  1.0
  S  S34  1  0.743  0.947  0.153  1.0
  S  S35  1  0.088  0.461  0.688  1.0
  S  S36  1  0.100  0.976  0.182  1.0
  S  S37  1  0.158  0.768  0.974  1.0
  S  S38  1  0.149  0.268  0.495  1.0
  S  S39  1  0.259  0.592  0.310  1.0
  S  S40  1  0.229  0.120  0.789  1.0
  S  S41  1  0.903  0.561  0.278  1.0
  S  S42  1  0.910  0.095  0.765  1.0
  S  S43  1  0.860  0.280  0.949  1.0
  S  S44  1  0.839  0.770  0.489  1.0
[/CIF]
.