The material described by KIn7S8 crystallizes in the monoclinic Pm space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one S(17), two equivalent S(11), two equivalent S(23), and two equivalent S(3) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(20), two equivalent S(10), two equivalent S(2), and two equivalent S(22) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to one S(19), two equivalent S(1), two equivalent S(21), and two equivalent S(9) atoms. There are twenty-one inequivalent In sites. In the first In site, In(1) is bonded in a distorted trigonal non-coplanar geometry to one In(18), one S(1), and two equivalent S(20) atoms. In the second In site, In(2) is bonded in a distorted trigonal non-coplanar geometry to one S(2) and two equivalent S(19) atoms. In the third In site, In(3) is bonded in a distorted trigonal non-coplanar geometry to one In(20), one S(3), and two equivalent S(18) atoms. In the fourth In site, In(4) is bonded in a distorted trigonal non-coplanar geometry to one S(4) and two equivalent S(17) atoms. In the fifth In site, In(5) is bonded to one S(13), one S(9), two equivalent S(15), and two equivalent S(7) atoms to form edge-sharing InS6 octahedra. In the sixth In site, In(6) is bonded to one S(10), one S(14), two equivalent S(16), and two equivalent S(8) atoms to form edge-sharing InS6 octahedra. In the seventh In site, In(7) is bonded to one S(11), one S(15), two equivalent S(13), and two equivalent S(5) atoms to form edge-sharing InS6 octahedra. In the eighth In site, In(8) is bonded to one S(12), one S(16), two equivalent S(14), and two equivalent S(6) atoms to form edge-sharing InS6 octahedra. In the ninth In site, In(9) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(11) atoms. In the tenth In site, In(10) is bonded in a 3-coordinate geometry to one S(6) and two equivalent S(12) atoms. In the eleventh In site, In(11) is bonded in a 3-coordinate geometry to one S(7) and two equivalent S(9) atoms. In the twelfth In site, In(12) is bonded in a 3-coordinate geometry to one S(8) and two equivalent S(10) atoms. In the thirteenth In site, In(13) is bonded in a 3-coordinate geometry to one S(13) and two equivalent S(3) atoms. In the fourteenth In site, In(14) is bonded in a 3-coordinate geometry to one S(14) and two equivalent S(4) atoms. In the fifteenth In site, In(15) is bonded in a 3-coordinate geometry to one S(15) and two equivalent S(1) atoms. In the sixteenth In site, In(16) is bonded in a 3-coordinate geometry to one S(16) and two equivalent S(2) atoms. In the seventeenth In site, In(17) is bonded in a 4-coordinate geometry to one S(17), one S(22), and two equivalent S(23) atoms. In the eighteenth In site, In(18) is bonded in a 5-coordinate geometry to one In(1), one S(18), one S(21), and two equivalent S(24) atoms. In the nineteenth In site, In(19) is bonded in a 4-coordinate geometry to one S(19), one S(24), and two equivalent S(21) atoms. In the twentieth In site, In(20) is bonded in a 5-coordinate geometry to one In(3), one S(20), one S(23), and two equivalent S(22) atoms. In the twenty-first In site, In(21) is bonded in a 5-coordinate geometry to one S(18), two equivalent S(12), and two equivalent S(24) atoms. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent K(3), one In(1), and two equivalent In(15) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent K(2), one In(2), and two equivalent In(16) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), one In(3), and two equivalent In(13) atoms. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one In(4) and two equivalent In(14) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one In(9) and two equivalent In(7) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one In(10) and two equivalent In(8) atoms. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one In(11) and two equivalent In(5) atoms. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one In(12) and two equivalent In(6) atoms. In the ninth S site, S(9) is bonded to two equivalent K(3), one In(5), and two equivalent In(11) atoms to form distorted SK2In3 trigonal bipyramids that share corners with two equivalent S(19)KIn3 tetrahedra, corners with two equivalent S(21)K2In3 trigonal bipyramids,  an edgeedge with one S(21)K2In3 trigonal bipyramid, and edges with two equivalent S(9)K2In3 trigonal bipyramids. In the tenth S site, S(10) is bonded to two equivalent K(2), one In(6), and two equivalent In(12) atoms to form distorted SK2In3 trigonal bipyramids that share corners with two equivalent S(20)KIn3 tetrahedra, corners with two equivalent S(22)K2In3 trigonal bipyramids,  an edgeedge with one S(22)K2In3 trigonal bipyramid, and edges with two equivalent S(10)K2In3 trigonal bipyramids. In the eleventh S site, S(11) is bonded to two equivalent K(1), one In(7), and two equivalent In(9) atoms to form SK2In3 trigonal bipyramids that share corners with two equivalent S(17)KIn3 tetrahedra, corners with two equivalent S(23)K2In3 trigonal bipyramids,  an edgeedge with one S(23)K2In3 trigonal bipyramid, and edges with two equivalent S(11)K2In3 trigonal bipyramids. In the twelfth S site, S(12) is bonded to one In(8), two equivalent In(10), and two equivalent In(21) atoms to form distorted edge-sharing SIn5 trigonal bipyramids. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one In(13), one In(5), and two equivalent In(7) atoms. In the fourteenth S site, S(14) is bonded in a rectangular see-saw-like geometry to one In(14), one In(6), and two equivalent In(8) atoms. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one In(15), one In(7), and two equivalent In(5) atoms. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one In(16), one In(8), and two equivalent In(6) atoms. In the seventeenth S site, S(17) is bonded to one K(1), one In(17), and two equivalent In(4) atoms to form distorted SKIn3 tetrahedra that share corners with two equivalent S(17)KIn3 tetrahedra,  a cornercorner with one S(22)K2In3 trigonal bipyramid, corners with two equivalent S(11)K2In3 trigonal bipyramids, and edges with two equivalent S(23)K2In3 trigonal bipyramids. In the eighteenth S site, S(18) is bonded in a 3-coordinate geometry to one In(18), one In(21), and two equivalent In(3) atoms. In the nineteenth S site, S(19) is bonded to one K(3), one In(19), and two equivalent In(2) atoms to form distorted SKIn3 tetrahedra that share corners with two equivalent S(19)KIn3 tetrahedra, corners with two equivalent S(9)K2In3 trigonal bipyramids, and edges with two equivalent S(21)K2In3 trigonal bipyramids. In the twentieth S site, S(20) is bonded to one K(2), one In(20), and two equivalent In(1) atoms to form distorted SKIn3 tetrahedra that share corners with two equivalent S(20)KIn3 tetrahedra,  a cornercorner with one S(23)K2In3 trigonal bipyramid, corners with two equivalent S(10)K2In3 trigonal bipyramids, and edges with two equivalent S(22)K2In3 trigonal bipyramids. In the twenty-first S site, S(21) is bonded to two equivalent K(3), one In(18), and two equivalent In(19) atoms to form distorted SK2In3 trigonal bipyramids that share corners with two equivalent S(9)K2In3 trigonal bipyramids, edges with two equivalent S(19)KIn3 tetrahedra,  an edgeedge with one S(9)K2In3 trigonal bipyramid, and edges with two equivalent S(21)K2In3 trigonal bipyramids. In the twenty-second S site, S(22) is bonded to two equivalent K(2), one In(17), and two equivalent In(20) atoms to form distorted SK2In3 trigonal bipyramids that share  a cornercorner with one S(17)KIn3 tetrahedra, corners with two equivalent S(10)K2In3 trigonal bipyramids, edges with two equivalent S(20)KIn3 tetrahedra,  an edgeedge with one S(10)K2In3 trigonal bipyramid, edges with two equivalent S(22)K2In3 trigonal bipyramids, and edges with two equivalent S(23)K2In3 trigonal bipyramids. In the twenty-third S site, S(23) is bonded to two equivalent K(1), one In(20), and two equivalent In(17) atoms to form distorted SK2In3 trigonal bipyramids that share  a cornercorner with one S(20)KIn3 tetrahedra, corners with two equivalent S(11)K2In3 trigonal bipyramids, edges with two equivalent S(17)KIn3 tetrahedra,  an edgeedge with one S(11)K2In3 trigonal bipyramid, edges with two equivalent S(22)K2In3 trigonal bipyramids, and edges with two equivalent S(23)K2In3 trigonal bipyramids. In the twenty-fourth S site, S(24) is bonded in a 5-coordinate geometry to one In(19), two equivalent In(18), and two equivalent In(21) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KIn7S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   17.680
_cell_length_c   19.072
_cell_angle_alpha   67.720
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1228.751
_cell_formula_units_Z   3
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
  K  K0  1  0.500  0.299  0.784  1.0
  K  K1  1  0.000  0.201  0.216  1.0
  K  K2  1  0.000  0.701  0.216  1.0
  In  In3  1  0.500  0.502  0.112  1.0
  In  In4  1  0.500  0.002  0.112  1.0
  In  In5  1  0.000  0.500  0.887  1.0
  In  In6  1  0.000  1.000  0.887  1.0
  In  In7  1  0.500  0.600  0.456  1.0
  In  In8  1  0.500  0.101  0.456  1.0
  In  In9  1  0.000  0.399  0.543  1.0
  In  In10  1  0.000  0.899  0.546  1.0
  In  In11  1  0.500  0.210  0.618  1.0
  In  In12  1  0.500  0.709  0.618  1.0
  In  In13  1  0.000  0.790  0.382  1.0
  In  In14  1  0.000  0.290  0.382  1.0
  In  In15  1  0.500  0.541  0.686  1.0
  In  In16  1  0.500  0.042  0.687  1.0
  In  In17  1  0.000  0.458  0.314  1.0
  In  In18  1  0.000  0.958  0.315  1.0
  In  In19  1  0.500  0.157  0.994  1.0
  In  In20  1  0.500  0.657  0.996  1.0
  In  In21  1  0.000  0.846  0.005  1.0
  In  In22  1  0.000  0.345  0.005  1.0
  In  In23  1  0.500  0.790  0.788  1.0
  S  S24  1  0.500  0.537  0.235  1.0
  S  S25  1  0.500  0.035  0.235  1.0
  S  S26  1  0.000  0.463  0.765  1.0
  S  S27  1  0.000  0.966  0.765  1.0
  S  S28  1  0.500  0.334  0.494  1.0
  S  S29  1  0.500  0.834  0.497  1.0
  S  S30  1  0.000  0.666  0.505  1.0
  S  S31  1  0.000  0.167  0.505  1.0
  S  S32  1  0.500  0.730  0.332  1.0
  S  S33  1  0.500  0.231  0.332  1.0
  S  S34  1  0.000  0.270  0.667  1.0
  S  S35  1  0.000  0.767  0.670  1.0
  S  S36  1  0.500  0.474  0.587  1.0
  S  S37  1  0.500  0.975  0.587  1.0
  S  S38  1  0.000  0.526  0.413  1.0
  S  S39  1  0.000  0.026  0.413  1.0
  S  S40  1  0.500  0.091  0.871  1.0
  S  S41  1  0.500  0.593  0.867  1.0
  S  S42  1  0.000  0.910  0.130  1.0
  S  S43  1  0.000  0.410  0.130  1.0
  S  S44  1  0.500  0.760  0.074  1.0
  S  S45  1  0.500  0.261  0.075  1.0
  S  S46  1  0.000  0.241  0.925  1.0
  S  S47  1  0.000  0.740  0.923  1.0
[/CIF]
.
The material described by KIn7S8 crystallizes in the monoclinic Pm space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one S(17), two equivalent S(11), two equivalent S(23), and two equivalent S(3) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(20), two equivalent S(10), two equivalent S(2), and two equivalent S(22) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to one S(19), two equivalent S(1), two equivalent S(21), and two equivalent S(9) atoms. There are twenty-one inequivalent In sites. In the first In site, In(1) is bonded in a distorted trigonal non-coplanar geometry to one In(18), one S(1), and two equivalent S(20) atoms. In the second In site, In(2) is bonded in a distorted trigonal non-coplanar geometry to one S(2) and two equivalent S(19) atoms. In the third In site, In(3) is bonded in a distorted trigonal non-coplanar geometry to one In(20), one S(3), and two equivalent S(18) atoms. In the fourth In site, In(4) is bonded in a distorted trigonal non-coplanar geometry to one S(4) and two equivalent S(17) atoms. In the fifth In site, In(5) is bonded to one S(13), one S(9), two equivalent S(15), and two equivalent S(7) atoms to form edge-sharing InS6 octahedra. In the sixth In site, In(6) is bonded to one S(10), one S(14), two equivalent S(16), and two equivalent S(8) atoms to form edge-sharing InS6 octahedra. In the seventh In site, In(7) is bonded to one S(11), one S(15), two equivalent S(13), and two equivalent S(5) atoms to form edge-sharing InS6 octahedra. In the eighth In site, In(8) is bonded to one S(12), one S(16), two equivalent S(14), and two equivalent S(6) atoms to form edge-sharing InS6 octahedra. In the ninth In site, In(9) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(11) atoms. In the tenth In site, In(10) is bonded in a 3-coordinate geometry to one S(6) and two equivalent S(12) atoms. In the eleventh In site, In(11) is bonded in a 3-coordinate geometry to one S(7) and two equivalent S(9) atoms. In the twelfth In site, In(12) is bonded in a 3-coordinate geometry to one S(8) and two equivalent S(10) atoms. In the thirteenth In site, In(13) is bonded in a 3-coordinate geometry to one S(13) and two equivalent S(3) atoms. In the fourteenth In site, In(14) is bonded in a 3-coordinate geometry to one S(14) and two equivalent S(4) atoms. In the fifteenth In site, In(15) is bonded in a 3-coordinate geometry to one S(15) and two equivalent S(1) atoms. In the sixteenth In site, In(16) is bonded in a 3-coordinate geometry to one S(16) and two equivalent S(2) atoms. In the seventeenth In site, In(17) is bonded in a 4-coordinate geometry to one S(17), one S(22), and two equivalent S(23) atoms. In the eighteenth In site, In(18) is bonded in a 5-coordinate geometry to one In(1), one S(18), one S(21), and two equivalent S(24) atoms. In the nineteenth In site, In(19) is bonded in a 4-coordinate geometry to one S(19), one S(24), and two equivalent S(21) atoms. In the twentieth In site, In(20) is bonded in a 5-coordinate geometry to one In(3), one S(20), one S(23), and two equivalent S(22) atoms. In the twenty-first In site, In(21) is bonded in a 5-coordinate geometry to one S(18), two equivalent S(12), and two equivalent S(24) atoms. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent K(3), one In(1), and two equivalent In(15) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent K(2), one In(2), and two equivalent In(16) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), one In(3), and two equivalent In(13) atoms. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one In(4) and two equivalent In(14) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one In(9) and two equivalent In(7) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one In(10) and two equivalent In(8) atoms. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one In(11) and two equivalent In(5) atoms. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one In(12) and two equivalent In(6) atoms. In the ninth S site, S(9) is bonded to two equivalent K(3), one In(5), and two equivalent In(11) atoms to form distorted SK2In3 trigonal bipyramids that share corners with two equivalent S(19)KIn3 tetrahedra, corners with two equivalent S(21)K2In3 trigonal bipyramids,  an edgeedge with one S(21)K2In3 trigonal bipyramid, and edges with two equivalent S(9)K2In3 trigonal bipyramids. In the tenth S site, S(10) is bonded to two equivalent K(2), one In(6), and two equivalent In(12) atoms to form distorted SK2In3 trigonal bipyramids that share corners with two equivalent S(20)KIn3 tetrahedra, corners with two equivalent S(22)K2In3 trigonal bipyramids,  an edgeedge with one S(22)K2In3 trigonal bipyramid, and edges with two equivalent S(10)K2In3 trigonal bipyramids. In the eleventh S site, S(11) is bonded to two equivalent K(1), one In(7), and two equivalent In(9) atoms to form SK2In3 trigonal bipyramids that share corners with two equivalent S(17)KIn3 tetrahedra, corners with two equivalent S(23)K2In3 trigonal bipyramids,  an edgeedge with one S(23)K2In3 trigonal bipyramid, and edges with two equivalent S(11)K2In3 trigonal bipyramids. In the twelfth S site, S(12) is bonded to one In(8), two equivalent In(10), and two equivalent In(21) atoms to form distorted edge-sharing SIn5 trigonal bipyramids. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one In(13), one In(5), and two equivalent In(7) atoms. In the fourteenth S site, S(14) is bonded in a rectangular see-saw-like geometry to one In(14), one In(6), and two equivalent In(8) atoms. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one In(15), one In(7), and two equivalent In(5) atoms. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one In(16), one In(8), and two equivalent In(6) atoms. In the seventeenth S site, S(17) is bonded to one K(1), one In(17), and two equivalent In(4) atoms to form distorted SKIn3 tetrahedra that share corners with two equivalent S(17)KIn3 tetrahedra,  a cornercorner with one S(22)K2In3 trigonal bipyramid, corners with two equivalent S(11)K2In3 trigonal bipyramids, and edges with two equivalent S(23)K2In3 trigonal bipyramids. In the eighteenth S site, S(18) is bonded in a 3-coordinate geometry to one In(18), one In(21), and two equivalent In(3) atoms. In the nineteenth S site, S(19) is bonded to one K(3), one In(19), and two equivalent In(2) atoms to form distorted SKIn3 tetrahedra that share corners with two equivalent S(19)KIn3 tetrahedra, corners with two equivalent S(9)K2In3 trigonal bipyramids, and edges with two equivalent S(21)K2In3 trigonal bipyramids. In the twentieth S site, S(20) is bonded to one K(2), one In(20), and two equivalent In(1) atoms to form distorted SKIn3 tetrahedra that share corners with two equivalent S(20)KIn3 tetrahedra,  a cornercorner with one S(23)K2In3 trigonal bipyramid, corners with two equivalent S(10)K2In3 trigonal bipyramids, and edges with two equivalent S(22)K2In3 trigonal bipyramids. In the twenty-first S site, S(21) is bonded to two equivalent K(3), one In(18), and two equivalent In(19) atoms to form distorted SK2In3 trigonal bipyramids that share corners with two equivalent S(9)K2In3 trigonal bipyramids, edges with two equivalent S(19)KIn3 tetrahedra,  an edgeedge with one S(9)K2In3 trigonal bipyramid, and edges with two equivalent S(21)K2In3 trigonal bipyramids. In the twenty-second S site, S(22) is bonded to two equivalent K(2), one In(17), and two equivalent In(20) atoms to form distorted SK2In3 trigonal bipyramids that share  a cornercorner with one S(17)KIn3 tetrahedra, corners with two equivalent S(10)K2In3 trigonal bipyramids, edges with two equivalent S(20)KIn3 tetrahedra,  an edgeedge with one S(10)K2In3 trigonal bipyramid, edges with two equivalent S(22)K2In3 trigonal bipyramids, and edges with two equivalent S(23)K2In3 trigonal bipyramids. In the twenty-third S site, S(23) is bonded to two equivalent K(1), one In(20), and two equivalent In(17) atoms to form distorted SK2In3 trigonal bipyramids that share  a cornercorner with one S(20)KIn3 tetrahedra, corners with two equivalent S(11)K2In3 trigonal bipyramids, edges with two equivalent S(17)KIn3 tetrahedra,  an edgeedge with one S(11)K2In3 trigonal bipyramid, edges with two equivalent S(22)K2In3 trigonal bipyramids, and edges with two equivalent S(23)K2In3 trigonal bipyramids. In the twenty-fourth S site, S(24) is bonded in a 5-coordinate geometry to one In(19), two equivalent In(18), and two equivalent In(21) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KIn7S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   17.680
_cell_length_c   19.072
_cell_angle_alpha   67.720
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1228.751
_cell_formula_units_Z   3
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
  K  K0  1  0.500  0.299  0.784  1.0
  K  K1  1  0.000  0.201  0.216  1.0
  K  K2  1  0.000  0.701  0.216  1.0
  In  In3  1  0.500  0.502  0.112  1.0
  In  In4  1  0.500  0.002  0.112  1.0
  In  In5  1  0.000  0.500  0.887  1.0
  In  In6  1  0.000  1.000  0.887  1.0
  In  In7  1  0.500  0.600  0.456  1.0
  In  In8  1  0.500  0.101  0.456  1.0
  In  In9  1  0.000  0.399  0.543  1.0
  In  In10  1  0.000  0.899  0.546  1.0
  In  In11  1  0.500  0.210  0.618  1.0
  In  In12  1  0.500  0.709  0.618  1.0
  In  In13  1  0.000  0.790  0.382  1.0
  In  In14  1  0.000  0.290  0.382  1.0
  In  In15  1  0.500  0.541  0.686  1.0
  In  In16  1  0.500  0.042  0.687  1.0
  In  In17  1  0.000  0.458  0.314  1.0
  In  In18  1  0.000  0.958  0.315  1.0
  In  In19  1  0.500  0.157  0.994  1.0
  In  In20  1  0.500  0.657  0.996  1.0
  In  In21  1  0.000  0.846  0.005  1.0
  In  In22  1  0.000  0.345  0.005  1.0
  In  In23  1  0.500  0.790  0.788  1.0
  S  S24  1  0.500  0.537  0.235  1.0
  S  S25  1  0.500  0.035  0.235  1.0
  S  S26  1  0.000  0.463  0.765  1.0
  S  S27  1  0.000  0.966  0.765  1.0
  S  S28  1  0.500  0.334  0.494  1.0
  S  S29  1  0.500  0.834  0.497  1.0
  S  S30  1  0.000  0.666  0.505  1.0
  S  S31  1  0.000  0.167  0.505  1.0
  S  S32  1  0.500  0.730  0.332  1.0
  S  S33  1  0.500  0.231  0.332  1.0
  S  S34  1  0.000  0.270  0.667  1.0
  S  S35  1  0.000  0.767  0.670  1.0
  S  S36  1  0.500  0.474  0.587  1.0
  S  S37  1  0.500  0.975  0.587  1.0
  S  S38  1  0.000  0.526  0.413  1.0
  S  S39  1  0.000  0.026  0.413  1.0
  S  S40  1  0.500  0.091  0.871  1.0
  S  S41  1  0.500  0.593  0.867  1.0
  S  S42  1  0.000  0.910  0.130  1.0
  S  S43  1  0.000  0.410  0.130  1.0
  S  S44  1  0.500  0.760  0.074  1.0
  S  S45  1  0.500  0.261  0.075  1.0
  S  S46  1  0.000  0.241  0.925  1.0
  S  S47  1  0.000  0.740  0.923  1.0
[/CIF]
.