The compound described by Li10SnP2S12 crystallizes in the triclinic P1 space group. There are twenty inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one S(10), one S(17), one S(3), one S(4), and one S(9) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one S(12), one S(19), one S(2), and one S(20) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one S(13), one S(14), one S(22), one S(7), and one S(8) atom. In the fourth Li site, Li(4) is bonded to one S(15), one S(16), one S(23), one S(24), one S(5), and one S(6) atom to form distorted LiS6 octahedra that share  a cornercorner with one Li(8)S5 square pyramid,  a cornercorner with one Li(11)S4 tetrahedra,  a cornercorner with one Li(12)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one Li(9)S4 tetrahedra, corners with two equivalent P(2)S4 tetrahedra,  an edgeedge with one Li(13)S4 tetrahedra,  an edgeedge with one Li(17)S4 tetrahedra,  an edgeedge with one Li(5)S4 tetrahedra,  an edgeedge with one Sn(2)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. In the fifth Li site, Li(5) is bonded to one S(20), one S(24), one S(6), and one S(9) atom to form distorted LiS4 tetrahedra that share corners with two equivalent Li(8)S5 square pyramids,  a cornercorner with one P(2)S4 tetrahedra,  a cornercorner with one P(4)S4 tetrahedra,  an edgeedge with one Li(4)S6 octahedra,  an edgeedge with one Li(11)S4 tetrahedra, and  an edgeedge with one Sn(1)S4 tetrahedra. In the sixth Li site, Li(6) is bonded in a distorted see-saw-like geometry to one S(13), one S(19), one S(2), and one S(23) atom. In the seventh Li site, Li(7) is bonded to one S(15), one S(17), one S(22), and one S(7) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(20)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra,  a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Li(15)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid, and  an edgeedge with one Sn(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth Li site, Li(8) is bonded to one S(10), one S(13), one S(2), one S(20), and one S(24) atom to form distorted LiS5 square pyramids that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(17)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(11)S4 tetrahedra, corners with two equivalent Li(5)S4 tetrahedra,  an edgeedge with one Sn(1)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. In the ninth Li site, Li(9) is bonded to one S(1), one S(14), one S(19), and one S(23) atom to form LiS4 tetrahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(11)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the tenth Li site, Li(10) is bonded to one S(11), one S(21), one S(22), one S(3), and one S(4) atom to form distorted LiS5 trigonal bipyramids that share  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(15)S4 tetrahedra,  a cornercorner with one Li(17)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra,  an edgeedge with one Li(12)S4 tetrahedra,  an edgeedge with one Li(20)S4 tetrahedra, and  an edgeedge with one P(2)S4 tetrahedra. In the eleventh Li site, Li(11) is bonded to one S(1), one S(14), one S(20), and one S(24) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(4)S6 octahedra, corners with two equivalent Li(8)S5 square pyramids,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(9)S4 tetrahedra,  an edgeedge with one Li(5)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the twelfth Li site, Li(12) is bonded to one S(16), one S(18), one S(21), and one S(4) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one P(2)S4 tetrahedra,  a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Li(17)S4 tetrahedra, corners with two equivalent Li(20)S4 tetrahedra,  an edgeedge with one Sn(2)S4 tetrahedra, and  an edgeedge with one Li(10)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 72°. In the thirteenth Li site, Li(13) is bonded to one S(10), one S(15), one S(3), and one S(5) atom to form LiS4 tetrahedra that share  a cornercorner with one Li(8)S5 square pyramid,  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Li(17)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid,  an edgeedge with one Li(4)S6 octahedra, and  an edgeedge with one P(2)S4 tetrahedra. In the fourteenth Li site, Li(14) is bonded in a 4-coordinate geometry to one S(19), one S(23), one S(6), and one S(9) atom. In the fifteenth Li site, Li(15) is bonded to one S(12), one S(17), one S(22), and one S(8) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Sn(2)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(7)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid, and  an edgeedge with one P(3)S4 tetrahedra. In the sixteenth Li site, Li(16) is bonded in a 5-coordinate geometry to one S(15), one S(18), one S(3), one S(6), and one S(9) atom. In the seventeenth Li site, Li(17) is bonded to one S(10), one S(16), one S(4), and one S(5) atom to form LiS4 tetrahedra that share  a cornercorner with one Li(8)S5 square pyramid,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Li(12)S4 tetrahedra, corners with two equivalent Li(13)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid,  an edgeedge with one Li(4)S6 octahedra, and  an edgeedge with one P(2)S4 tetrahedra. In the eighteenth Li site, Li(18) is bonded in a 4-coordinate geometry to one S(11), one S(13), one S(2), and one S(7) atom. In the nineteenth Li site, Li(19) is bonded in a 4-coordinate geometry to one S(12), one S(18), one S(21), and one S(8) atom. In the twentieth Li site, Li(20) is bonded to one S(11), one S(18), one S(21), and one S(7) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(12)S4 tetrahedra,  an edgeedge with one P(3)S4 tetrahedra, and  an edgeedge with one Li(10)S5 trigonal bipyramid. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(10), one S(19), one S(20), and one S(9) atom to form distorted SnS4 tetrahedra that share  a cornercorner with one Li(11)S4 tetrahedra,  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(17)S4 tetrahedra,  a cornercorner with one Li(9)S4 tetrahedra,  an edgeedge with one Li(8)S5 square pyramid, and  an edgeedge with one Li(5)S4 tetrahedra. In the second Sn site, Sn(2) is bonded to one S(15), one S(16), one S(21), and one S(22) atom to form SnS4 tetrahedra that share  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(15)S4 tetrahedra,  a cornercorner with one Li(17)S4 tetrahedra,  a cornercorner with one Li(20)S4 tetrahedra, corners with two equivalent Li(10)S5 trigonal bipyramids,  an edgeedge with one Li(4)S6 octahedra,  an edgeedge with one Li(12)S4 tetrahedra, and  an edgeedge with one Li(7)S4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(2), one S(7), and one S(8) atom to form PS4 tetrahedra that share  a cornercorner with one Li(8)S5 square pyramid,  a cornercorner with one Li(11)S4 tetrahedra,  a cornercorner with one Li(15)S4 tetrahedra,  a cornercorner with one Li(20)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra, and  a cornercorner with one Li(9)S4 tetrahedra. In the second P site, P(2) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form PS4 tetrahedra that share corners with two equivalent Li(4)S6 octahedra,  a cornercorner with one Li(12)S4 tetrahedra,  a cornercorner with one Li(5)S4 tetrahedra,  an edgeedge with one Li(13)S4 tetrahedra,  an edgeedge with one Li(17)S4 tetrahedra, and  an edgeedge with one Li(10)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-53°. In the third P site, P(3) is bonded to one S(11), one S(12), one S(17), and one S(18) atom to form PS4 tetrahedra that share  a cornercorner with one Li(12)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid,  an edgeedge with one Li(15)S4 tetrahedra, and  an edgeedge with one Li(20)S4 tetrahedra. In the fourth P site, P(4) is bonded to one S(13), one S(14), one S(23), and one S(24) atom to form PS4 tetrahedra that share  a cornercorner with one Li(5)S4 tetrahedra,  an edgeedge with one Li(4)S6 octahedra,  an edgeedge with one Li(8)S5 square pyramid,  an edgeedge with one Li(11)S4 tetrahedra, and  an edgeedge with one Li(9)S4 tetrahedra. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(9), and one P(1) atom. In the second S site, S(2) is bonded to one Li(18), one Li(2), one Li(6), one Li(8), and one P(1) atom to form distorted SLi4P square pyramids that share  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(23)Li4P trigonal bipyramid,  a cornercorner with one S(24)Li4P trigonal bipyramid,  a cornercorner with one S(12)Li3P trigonal pyramid,  a cornercorner with one S(8)Li3P trigonal pyramid,  an edgeedge with one S(19)Li4Sn square pyramid,  an edgeedge with one S(20)Li4Sn square pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid, and  an edgeedge with one S(7)Li4P trigonal bipyramid. In the third S site, S(3) is bonded to one Li(1), one Li(10), one Li(13), one Li(16), and one P(2) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(18)Li4P trigonal bipyramid,  a cornercorner with one S(22)Li4Sn trigonal bipyramid, and  a cornercorner with one S(17)Li3P trigonal pyramid. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one Li(1), one Li(10), one Li(12), one Li(17), and one P(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Li(13), one Li(17), one Li(4), and one P(2) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Li(14), one Li(16), one Li(4), one Li(5), and one P(2) atom. In the seventh S site, S(7) is bonded to one Li(18), one Li(20), one Li(3), one Li(7), and one P(1) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(18)Li4P trigonal bipyramid,  a cornercorner with one S(14)Li3P trigonal pyramid,  a cornercorner with one S(17)Li3P trigonal pyramid, corners with two equivalent S(8)Li3P trigonal pyramids,  an edgeedge with one S(2)Li4P square pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid, and  an edgeedge with one S(22)Li4Sn trigonal bipyramid. In the eighth S site, S(8) is bonded to one Li(15), one Li(19), one Li(3), and one P(1) atom to form distorted SLi3P trigonal pyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(18)Li4P trigonal bipyramid, corners with two equivalent S(7)Li4P trigonal bipyramids,  a cornercorner with one S(14)Li3P trigonal pyramid,  a cornercorner with one S(17)Li3P trigonal pyramid, corners with two equivalent S(12)Li3P trigonal pyramids, and  an edgeedge with one S(22)Li4Sn trigonal bipyramid. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Li(1), one Li(14), one Li(16), one Li(5), and one Sn(1) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(13), one Li(17), one Li(8), and one Sn(1) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(10), one Li(18), one Li(20), and one P(3) atom. In the twelfth S site, S(12) is bonded to one Li(15), one Li(19), one Li(2), and one P(3) atom to form SLi3P trigonal pyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(19)Li4Sn square pyramid,  a cornercorner with one S(20)Li4Sn square pyramid,  a cornercorner with one S(22)Li4Sn trigonal bipyramid, corners with two equivalent S(8)Li3P trigonal pyramids,  an edgeedge with one S(18)Li4P trigonal bipyramid, and  an edgeedge with one S(17)Li3P trigonal pyramid. In the thirteenth S site, S(13) is bonded to one Li(18), one Li(3), one Li(6), one Li(8), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(19)Li4Sn square pyramid,  a cornercorner with one S(20)Li4Sn square pyramid,  a cornercorner with one S(22)Li4Sn trigonal bipyramid,  a cornercorner with one S(8)Li3P trigonal pyramid,  an edgeedge with one S(2)Li4P square pyramid,  an edgeedge with one S(23)Li4P trigonal bipyramid,  an edgeedge with one S(24)Li4P trigonal bipyramid,  an edgeedge with one S(7)Li4P trigonal bipyramid, and  an edgeedge with one S(14)Li3P trigonal pyramid. In the fourteenth S site, S(14) is bonded to one Li(11), one Li(3), one Li(9), and one P(4) atom to form SLi3P trigonal pyramids that share  a cornercorner with one S(19)Li4Sn square pyramid,  a cornercorner with one S(20)Li4Sn square pyramid,  a cornercorner with one S(7)Li4P trigonal bipyramid,  a cornercorner with one S(22)Li4Sn trigonal bipyramid,  a cornercorner with one S(8)Li3P trigonal pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid,  an edgeedge with one S(23)Li4P trigonal bipyramid, and  an edgeedge with one S(24)Li4P trigonal bipyramid. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Li(13), one Li(16), one Li(4), one Li(7), and one Sn(2) atom. In the sixteenth S site, S(16) is bonded in a distorted see-saw-like geometry to one Li(12), one Li(17), one Li(4), and one Sn(2) atom. In the seventeenth S site, S(17) is bonded to one Li(1), one Li(15), one Li(7), and one P(3) atom to form SLi3P trigonal pyramids that share  a cornercorner with one S(18)Li4P trigonal bipyramid,  a cornercorner with one S(3)Li4P trigonal bipyramid,  a cornercorner with one S(7)Li4P trigonal bipyramid, corners with two equivalent S(22)Li4Sn trigonal bipyramids,  a cornercorner with one S(8)Li3P trigonal pyramid, and  an edgeedge with one S(12)Li3P trigonal pyramid. In the eighteenth S site, S(18) is bonded to one Li(12), one Li(16), one Li(19), one Li(20), and one P(3) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(3)Li4P trigonal bipyramid,  a cornercorner with one S(7)Li4P trigonal bipyramid,  a cornercorner with one S(17)Li3P trigonal pyramid,  a cornercorner with one S(8)Li3P trigonal pyramid, and  an edgeedge with one S(12)Li3P trigonal pyramid. In the nineteenth S site, S(19) is bonded to one Li(14), one Li(2), one Li(6), one Li(9), and one Sn(1) atom to form distorted SLi4Sn square pyramids that share  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(23)Li4P trigonal bipyramid,  a cornercorner with one S(12)Li3P trigonal pyramid,  a cornercorner with one S(14)Li3P trigonal pyramid,  an edgeedge with one S(2)Li4P square pyramid,  an edgeedge with one S(20)Li4Sn square pyramid, and  an edgeedge with one S(23)Li4P trigonal bipyramid. In the twentieth S site, S(20) is bonded to one Li(11), one Li(2), one Li(5), one Li(8), and one Sn(1) atom to form distorted SLi4Sn square pyramids that share  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(24)Li4P trigonal bipyramid,  a cornercorner with one S(12)Li3P trigonal pyramid,  a cornercorner with one S(14)Li3P trigonal pyramid,  an edgeedge with one S(2)Li4P square pyramid,  an edgeedge with one S(19)Li4Sn square pyramid, and  an edgeedge with one S(24)Li4P trigonal bipyramid. In the twenty-first S site, S(21) is bonded in a 5-coordinate geometry to one Li(10), one Li(12), one Li(19), one Li(20), and one Sn(2) atom. In the twenty-second S site, S(22) is bonded to one Li(10), one Li(15), one Li(3), one Li(7), and one Sn(2) atom to form SLi4Sn trigonal bipyramids that share  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(3)Li4P trigonal bipyramid,  a cornercorner with one S(12)Li3P trigonal pyramid,  a cornercorner with one S(14)Li3P trigonal pyramid, corners with two equivalent S(17)Li3P trigonal pyramids,  an edgeedge with one S(7)Li4P trigonal bipyramid, and  an edgeedge with one S(8)Li3P trigonal pyramid. In the twenty-third S site, S(23) is bonded to one Li(14), one Li(4), one Li(6), one Li(9), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(19)Li4Sn square pyramid,  an edgeedge with one S(19)Li4Sn square pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid,  an edgeedge with one S(24)Li4P trigonal bipyramid, and  an edgeedge with one S(14)Li3P trigonal pyramid. In the twenty-fourth S site, S(24) is bonded to one Li(11), one Li(4), one Li(5), one Li(8), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(20)Li4Sn square pyramid,  an edgeedge with one S(20)Li4Sn square pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid,  an edgeedge with one S(23)Li4P trigonal bipyramid, and  an edgeedge with one S(14)Li3P trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li10Sn(PS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.665
_cell_length_b   8.950
_cell_length_c   13.142
_cell_angle_alpha   91.999
_cell_angle_beta   90.608
_cell_angle_gamma   90.078
_symmetry_Int_Tables_number   1
_cell_volume   1018.492
_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
  Li  Li0  1  0.989  0.517  0.950  1.0
  Li  Li1  1  0.964  0.517  0.428  1.0
  Li  Li2  1  0.511  0.964  0.547  1.0
  Li  Li3  1  0.497  0.996  0.052  1.0
  Li  Li4  1  0.262  0.287  0.158  1.0
  Li  Li5  1  0.742  0.748  0.283  1.0
  Li  Li6  1  0.214  0.817  0.753  1.0
  Li  Li7  1  0.231  0.759  0.253  1.0
  Li  Li8  1  0.753  0.219  0.352  1.0
  Li  Li9  1  0.462  0.515  0.751  1.0
  Li  Li10  1  0.230  0.227  0.367  1.0
  Li  Li11  1  0.736  0.258  0.858  1.0
  Li  Li12  1  0.245  0.761  0.006  1.0
  Li  Li13  1  0.740  0.261  0.131  1.0
  Li  Li14  1  0.765  0.727  0.688  1.0
  Li  Li15  1  0.220  0.259  0.920  1.0
  Li  Li16  1  0.748  0.761  0.008  1.0
  Li  Li17  1  0.244  0.720  0.485  1.0
  Li  Li18  1  0.784  0.216  0.625  1.0
  Li  Li19  1  0.241  0.213  0.649  1.0
  Sn  Sn20  1  0.996  0.490  0.183  1.0
  Sn  Sn21  1  0.510  0.990  0.815  1.0
  P  P22  1  0.993  0.965  0.502  1.0
  P  P23  1  0.492  0.516  0.993  1.0
  P  P24  1  0.009  0.483  0.684  1.0
  P  P25  1  0.488  0.009  0.311  1.0
  S  S26  1  0.989  0.175  0.444  1.0
  S  S27  1  0.005  0.795  0.391  1.0
  S  S28  1  0.297  0.531  0.902  1.0
  S  S29  1  0.683  0.530  0.901  1.0
  S  S30  1  0.495  0.694  0.096  1.0
  S  S31  1  0.487  0.312  0.059  1.0
  S  S32  1  0.194  0.948  0.588  1.0
  S  S33  1  0.802  0.946  0.590  1.0
  S  S34  1  0.008  0.285  0.058  1.0
  S  S35  1  0.001  0.723  0.098  1.0
  S  S36  1  0.210  0.486  0.602  1.0
  S  S37  1  0.817  0.491  0.590  1.0
  S  S38  1  0.485  0.802  0.374  1.0
  S  S39  1  0.496  0.177  0.422  1.0
  S  S40  1  0.272  0.988  0.910  1.0
  S  S41  1  0.726  0.002  0.930  1.0
  S  S42  1  0.993  0.661  0.787  1.0
  S  S43  1  0.003  0.283  0.760  1.0
  S  S44  1  0.766  0.465  0.280  1.0
  S  S45  1  0.214  0.478  0.298  1.0
  S  S46  1  0.519  0.214  0.716  1.0
  S  S47  1  0.491  0.780  0.695  1.0
  S  S48  1  0.684  0.016  0.222  1.0
  S  S49  1  0.294  0.031  0.220  1.0
[/CIF]
.
The compound described by Li10SnP2S12 crystallizes in the triclinic P1 space group. There are twenty inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one S(10), one S(17), one S(3), one S(4), and one S(9) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one S(12), one S(19), one S(2), and one S(20) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one S(13), one S(14), one S(22), one S(7), and one S(8) atom. In the fourth Li site, Li(4) is bonded to one S(15), one S(16), one S(23), one S(24), one S(5), and one S(6) atom to form distorted LiS6 octahedra that share  a cornercorner with one Li(8)S5 square pyramid,  a cornercorner with one Li(11)S4 tetrahedra,  a cornercorner with one Li(12)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one Li(9)S4 tetrahedra, corners with two equivalent P(2)S4 tetrahedra,  an edgeedge with one Li(13)S4 tetrahedra,  an edgeedge with one Li(17)S4 tetrahedra,  an edgeedge with one Li(5)S4 tetrahedra,  an edgeedge with one Sn(2)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. In the fifth Li site, Li(5) is bonded to one S(20), one S(24), one S(6), and one S(9) atom to form distorted LiS4 tetrahedra that share corners with two equivalent Li(8)S5 square pyramids,  a cornercorner with one P(2)S4 tetrahedra,  a cornercorner with one P(4)S4 tetrahedra,  an edgeedge with one Li(4)S6 octahedra,  an edgeedge with one Li(11)S4 tetrahedra, and  an edgeedge with one Sn(1)S4 tetrahedra. In the sixth Li site, Li(6) is bonded in a distorted see-saw-like geometry to one S(13), one S(19), one S(2), and one S(23) atom. In the seventh Li site, Li(7) is bonded to one S(15), one S(17), one S(22), and one S(7) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(20)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra,  a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Li(15)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid, and  an edgeedge with one Sn(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth Li site, Li(8) is bonded to one S(10), one S(13), one S(2), one S(20), and one S(24) atom to form distorted LiS5 square pyramids that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(17)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(11)S4 tetrahedra, corners with two equivalent Li(5)S4 tetrahedra,  an edgeedge with one Sn(1)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. In the ninth Li site, Li(9) is bonded to one S(1), one S(14), one S(19), and one S(23) atom to form LiS4 tetrahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(11)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the tenth Li site, Li(10) is bonded to one S(11), one S(21), one S(22), one S(3), and one S(4) atom to form distorted LiS5 trigonal bipyramids that share  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(15)S4 tetrahedra,  a cornercorner with one Li(17)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra,  an edgeedge with one Li(12)S4 tetrahedra,  an edgeedge with one Li(20)S4 tetrahedra, and  an edgeedge with one P(2)S4 tetrahedra. In the eleventh Li site, Li(11) is bonded to one S(1), one S(14), one S(20), and one S(24) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(4)S6 octahedra, corners with two equivalent Li(8)S5 square pyramids,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(9)S4 tetrahedra,  an edgeedge with one Li(5)S4 tetrahedra, and  an edgeedge with one P(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the twelfth Li site, Li(12) is bonded to one S(16), one S(18), one S(21), and one S(4) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one P(2)S4 tetrahedra,  a cornercorner with one P(3)S4 tetrahedra, corners with two equivalent Li(17)S4 tetrahedra, corners with two equivalent Li(20)S4 tetrahedra,  an edgeedge with one Sn(2)S4 tetrahedra, and  an edgeedge with one Li(10)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 72°. In the thirteenth Li site, Li(13) is bonded to one S(10), one S(15), one S(3), and one S(5) atom to form LiS4 tetrahedra that share  a cornercorner with one Li(8)S5 square pyramid,  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Li(17)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid,  an edgeedge with one Li(4)S6 octahedra, and  an edgeedge with one P(2)S4 tetrahedra. In the fourteenth Li site, Li(14) is bonded in a 4-coordinate geometry to one S(19), one S(23), one S(6), and one S(9) atom. In the fifteenth Li site, Li(15) is bonded to one S(12), one S(17), one S(22), and one S(8) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Sn(2)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(7)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid, and  an edgeedge with one P(3)S4 tetrahedra. In the sixteenth Li site, Li(16) is bonded in a 5-coordinate geometry to one S(15), one S(18), one S(3), one S(6), and one S(9) atom. In the seventeenth Li site, Li(17) is bonded to one S(10), one S(16), one S(4), and one S(5) atom to form LiS4 tetrahedra that share  a cornercorner with one Li(8)S5 square pyramid,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Li(12)S4 tetrahedra, corners with two equivalent Li(13)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid,  an edgeedge with one Li(4)S6 octahedra, and  an edgeedge with one P(2)S4 tetrahedra. In the eighteenth Li site, Li(18) is bonded in a 4-coordinate geometry to one S(11), one S(13), one S(2), and one S(7) atom. In the nineteenth Li site, Li(19) is bonded in a 4-coordinate geometry to one S(12), one S(18), one S(21), and one S(8) atom. In the twentieth Li site, Li(20) is bonded to one S(11), one S(18), one S(21), and one S(7) atom to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra,  a cornercorner with one P(1)S4 tetrahedra, corners with two equivalent Li(12)S4 tetrahedra,  an edgeedge with one P(3)S4 tetrahedra, and  an edgeedge with one Li(10)S5 trigonal bipyramid. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(10), one S(19), one S(20), and one S(9) atom to form distorted SnS4 tetrahedra that share  a cornercorner with one Li(11)S4 tetrahedra,  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(17)S4 tetrahedra,  a cornercorner with one Li(9)S4 tetrahedra,  an edgeedge with one Li(8)S5 square pyramid, and  an edgeedge with one Li(5)S4 tetrahedra. In the second Sn site, Sn(2) is bonded to one S(15), one S(16), one S(21), and one S(22) atom to form SnS4 tetrahedra that share  a cornercorner with one Li(13)S4 tetrahedra,  a cornercorner with one Li(15)S4 tetrahedra,  a cornercorner with one Li(17)S4 tetrahedra,  a cornercorner with one Li(20)S4 tetrahedra, corners with two equivalent Li(10)S5 trigonal bipyramids,  an edgeedge with one Li(4)S6 octahedra,  an edgeedge with one Li(12)S4 tetrahedra, and  an edgeedge with one Li(7)S4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(2), one S(7), and one S(8) atom to form PS4 tetrahedra that share  a cornercorner with one Li(8)S5 square pyramid,  a cornercorner with one Li(11)S4 tetrahedra,  a cornercorner with one Li(15)S4 tetrahedra,  a cornercorner with one Li(20)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra, and  a cornercorner with one Li(9)S4 tetrahedra. In the second P site, P(2) is bonded to one S(3), one S(4), one S(5), and one S(6) atom to form PS4 tetrahedra that share corners with two equivalent Li(4)S6 octahedra,  a cornercorner with one Li(12)S4 tetrahedra,  a cornercorner with one Li(5)S4 tetrahedra,  an edgeedge with one Li(13)S4 tetrahedra,  an edgeedge with one Li(17)S4 tetrahedra, and  an edgeedge with one Li(10)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-53°. In the third P site, P(3) is bonded to one S(11), one S(12), one S(17), and one S(18) atom to form PS4 tetrahedra that share  a cornercorner with one Li(12)S4 tetrahedra,  a cornercorner with one Li(7)S4 tetrahedra,  a cornercorner with one Li(10)S5 trigonal bipyramid,  an edgeedge with one Li(15)S4 tetrahedra, and  an edgeedge with one Li(20)S4 tetrahedra. In the fourth P site, P(4) is bonded to one S(13), one S(14), one S(23), and one S(24) atom to form PS4 tetrahedra that share  a cornercorner with one Li(5)S4 tetrahedra,  an edgeedge with one Li(4)S6 octahedra,  an edgeedge with one Li(8)S5 square pyramid,  an edgeedge with one Li(11)S4 tetrahedra, and  an edgeedge with one Li(9)S4 tetrahedra. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(9), and one P(1) atom. In the second S site, S(2) is bonded to one Li(18), one Li(2), one Li(6), one Li(8), and one P(1) atom to form distorted SLi4P square pyramids that share  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(23)Li4P trigonal bipyramid,  a cornercorner with one S(24)Li4P trigonal bipyramid,  a cornercorner with one S(12)Li3P trigonal pyramid,  a cornercorner with one S(8)Li3P trigonal pyramid,  an edgeedge with one S(19)Li4Sn square pyramid,  an edgeedge with one S(20)Li4Sn square pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid, and  an edgeedge with one S(7)Li4P trigonal bipyramid. In the third S site, S(3) is bonded to one Li(1), one Li(10), one Li(13), one Li(16), and one P(2) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(18)Li4P trigonal bipyramid,  a cornercorner with one S(22)Li4Sn trigonal bipyramid, and  a cornercorner with one S(17)Li3P trigonal pyramid. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one Li(1), one Li(10), one Li(12), one Li(17), and one P(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Li(13), one Li(17), one Li(4), and one P(2) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Li(14), one Li(16), one Li(4), one Li(5), and one P(2) atom. In the seventh S site, S(7) is bonded to one Li(18), one Li(20), one Li(3), one Li(7), and one P(1) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(18)Li4P trigonal bipyramid,  a cornercorner with one S(14)Li3P trigonal pyramid,  a cornercorner with one S(17)Li3P trigonal pyramid, corners with two equivalent S(8)Li3P trigonal pyramids,  an edgeedge with one S(2)Li4P square pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid, and  an edgeedge with one S(22)Li4Sn trigonal bipyramid. In the eighth S site, S(8) is bonded to one Li(15), one Li(19), one Li(3), and one P(1) atom to form distorted SLi3P trigonal pyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(18)Li4P trigonal bipyramid, corners with two equivalent S(7)Li4P trigonal bipyramids,  a cornercorner with one S(14)Li3P trigonal pyramid,  a cornercorner with one S(17)Li3P trigonal pyramid, corners with two equivalent S(12)Li3P trigonal pyramids, and  an edgeedge with one S(22)Li4Sn trigonal bipyramid. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one Li(1), one Li(14), one Li(16), one Li(5), and one Sn(1) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(13), one Li(17), one Li(8), and one Sn(1) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(10), one Li(18), one Li(20), and one P(3) atom. In the twelfth S site, S(12) is bonded to one Li(15), one Li(19), one Li(2), and one P(3) atom to form SLi3P trigonal pyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(19)Li4Sn square pyramid,  a cornercorner with one S(20)Li4Sn square pyramid,  a cornercorner with one S(22)Li4Sn trigonal bipyramid, corners with two equivalent S(8)Li3P trigonal pyramids,  an edgeedge with one S(18)Li4P trigonal bipyramid, and  an edgeedge with one S(17)Li3P trigonal pyramid. In the thirteenth S site, S(13) is bonded to one Li(18), one Li(3), one Li(6), one Li(8), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(19)Li4Sn square pyramid,  a cornercorner with one S(20)Li4Sn square pyramid,  a cornercorner with one S(22)Li4Sn trigonal bipyramid,  a cornercorner with one S(8)Li3P trigonal pyramid,  an edgeedge with one S(2)Li4P square pyramid,  an edgeedge with one S(23)Li4P trigonal bipyramid,  an edgeedge with one S(24)Li4P trigonal bipyramid,  an edgeedge with one S(7)Li4P trigonal bipyramid, and  an edgeedge with one S(14)Li3P trigonal pyramid. In the fourteenth S site, S(14) is bonded to one Li(11), one Li(3), one Li(9), and one P(4) atom to form SLi3P trigonal pyramids that share  a cornercorner with one S(19)Li4Sn square pyramid,  a cornercorner with one S(20)Li4Sn square pyramid,  a cornercorner with one S(7)Li4P trigonal bipyramid,  a cornercorner with one S(22)Li4Sn trigonal bipyramid,  a cornercorner with one S(8)Li3P trigonal pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid,  an edgeedge with one S(23)Li4P trigonal bipyramid, and  an edgeedge with one S(24)Li4P trigonal bipyramid. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Li(13), one Li(16), one Li(4), one Li(7), and one Sn(2) atom. In the sixteenth S site, S(16) is bonded in a distorted see-saw-like geometry to one Li(12), one Li(17), one Li(4), and one Sn(2) atom. In the seventeenth S site, S(17) is bonded to one Li(1), one Li(15), one Li(7), and one P(3) atom to form SLi3P trigonal pyramids that share  a cornercorner with one S(18)Li4P trigonal bipyramid,  a cornercorner with one S(3)Li4P trigonal bipyramid,  a cornercorner with one S(7)Li4P trigonal bipyramid, corners with two equivalent S(22)Li4Sn trigonal bipyramids,  a cornercorner with one S(8)Li3P trigonal pyramid, and  an edgeedge with one S(12)Li3P trigonal pyramid. In the eighteenth S site, S(18) is bonded to one Li(12), one Li(16), one Li(19), one Li(20), and one P(3) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(3)Li4P trigonal bipyramid,  a cornercorner with one S(7)Li4P trigonal bipyramid,  a cornercorner with one S(17)Li3P trigonal pyramid,  a cornercorner with one S(8)Li3P trigonal pyramid, and  an edgeedge with one S(12)Li3P trigonal pyramid. In the nineteenth S site, S(19) is bonded to one Li(14), one Li(2), one Li(6), one Li(9), and one Sn(1) atom to form distorted SLi4Sn square pyramids that share  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(23)Li4P trigonal bipyramid,  a cornercorner with one S(12)Li3P trigonal pyramid,  a cornercorner with one S(14)Li3P trigonal pyramid,  an edgeedge with one S(2)Li4P square pyramid,  an edgeedge with one S(20)Li4Sn square pyramid, and  an edgeedge with one S(23)Li4P trigonal bipyramid. In the twentieth S site, S(20) is bonded to one Li(11), one Li(2), one Li(5), one Li(8), and one Sn(1) atom to form distorted SLi4Sn square pyramids that share  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(24)Li4P trigonal bipyramid,  a cornercorner with one S(12)Li3P trigonal pyramid,  a cornercorner with one S(14)Li3P trigonal pyramid,  an edgeedge with one S(2)Li4P square pyramid,  an edgeedge with one S(19)Li4Sn square pyramid, and  an edgeedge with one S(24)Li4P trigonal bipyramid. In the twenty-first S site, S(21) is bonded in a 5-coordinate geometry to one Li(10), one Li(12), one Li(19), one Li(20), and one Sn(2) atom. In the twenty-second S site, S(22) is bonded to one Li(10), one Li(15), one Li(3), one Li(7), and one Sn(2) atom to form SLi4Sn trigonal bipyramids that share  a cornercorner with one S(13)Li4P trigonal bipyramid,  a cornercorner with one S(3)Li4P trigonal bipyramid,  a cornercorner with one S(12)Li3P trigonal pyramid,  a cornercorner with one S(14)Li3P trigonal pyramid, corners with two equivalent S(17)Li3P trigonal pyramids,  an edgeedge with one S(7)Li4P trigonal bipyramid, and  an edgeedge with one S(8)Li3P trigonal pyramid. In the twenty-third S site, S(23) is bonded to one Li(14), one Li(4), one Li(6), one Li(9), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(19)Li4Sn square pyramid,  an edgeedge with one S(19)Li4Sn square pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid,  an edgeedge with one S(24)Li4P trigonal bipyramid, and  an edgeedge with one S(14)Li3P trigonal pyramid. In the twenty-fourth S site, S(24) is bonded to one Li(11), one Li(4), one Li(5), one Li(8), and one P(4) atom to form distorted SLi4P trigonal bipyramids that share  a cornercorner with one S(2)Li4P square pyramid,  a cornercorner with one S(20)Li4Sn square pyramid,  an edgeedge with one S(20)Li4Sn square pyramid,  an edgeedge with one S(13)Li4P trigonal bipyramid,  an edgeedge with one S(23)Li4P trigonal bipyramid, and  an edgeedge with one S(14)Li3P trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li10Sn(PS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.665
_cell_length_b   8.950
_cell_length_c   13.142
_cell_angle_alpha   91.999
_cell_angle_beta   90.608
_cell_angle_gamma   90.078
_symmetry_Int_Tables_number   1
_cell_volume   1018.492
_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
  Li  Li0  1  0.989  0.517  0.950  1.0
  Li  Li1  1  0.964  0.517  0.428  1.0
  Li  Li2  1  0.511  0.964  0.547  1.0
  Li  Li3  1  0.497  0.996  0.052  1.0
  Li  Li4  1  0.262  0.287  0.158  1.0
  Li  Li5  1  0.742  0.748  0.283  1.0
  Li  Li6  1  0.214  0.817  0.753  1.0
  Li  Li7  1  0.231  0.759  0.253  1.0
  Li  Li8  1  0.753  0.219  0.352  1.0
  Li  Li9  1  0.462  0.515  0.751  1.0
  Li  Li10  1  0.230  0.227  0.367  1.0
  Li  Li11  1  0.736  0.258  0.858  1.0
  Li  Li12  1  0.245  0.761  0.006  1.0
  Li  Li13  1  0.740  0.261  0.131  1.0
  Li  Li14  1  0.765  0.727  0.688  1.0
  Li  Li15  1  0.220  0.259  0.920  1.0
  Li  Li16  1  0.748  0.761  0.008  1.0
  Li  Li17  1  0.244  0.720  0.485  1.0
  Li  Li18  1  0.784  0.216  0.625  1.0
  Li  Li19  1  0.241  0.213  0.649  1.0
  Sn  Sn20  1  0.996  0.490  0.183  1.0
  Sn  Sn21  1  0.510  0.990  0.815  1.0
  P  P22  1  0.993  0.965  0.502  1.0
  P  P23  1  0.492  0.516  0.993  1.0
  P  P24  1  0.009  0.483  0.684  1.0
  P  P25  1  0.488  0.009  0.311  1.0
  S  S26  1  0.989  0.175  0.444  1.0
  S  S27  1  0.005  0.795  0.391  1.0
  S  S28  1  0.297  0.531  0.902  1.0
  S  S29  1  0.683  0.530  0.901  1.0
  S  S30  1  0.495  0.694  0.096  1.0
  S  S31  1  0.487  0.312  0.059  1.0
  S  S32  1  0.194  0.948  0.588  1.0
  S  S33  1  0.802  0.946  0.590  1.0
  S  S34  1  0.008  0.285  0.058  1.0
  S  S35  1  0.001  0.723  0.098  1.0
  S  S36  1  0.210  0.486  0.602  1.0
  S  S37  1  0.817  0.491  0.590  1.0
  S  S38  1  0.485  0.802  0.374  1.0
  S  S39  1  0.496  0.177  0.422  1.0
  S  S40  1  0.272  0.988  0.910  1.0
  S  S41  1  0.726  0.002  0.930  1.0
  S  S42  1  0.993  0.661  0.787  1.0
  S  S43  1  0.003  0.283  0.760  1.0
  S  S44  1  0.766  0.465  0.280  1.0
  S  S45  1  0.214  0.478  0.298  1.0
  S  S46  1  0.519  0.214  0.716  1.0
  S  S47  1  0.491  0.780  0.695  1.0
  S  S48  1  0.684  0.016  0.222  1.0
  S  S49  1  0.294  0.031  0.220  1.0
[/CIF]
.