The compound described by Y4Cu13Si2(SbO14)2 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(12), one O(2), one O(28), one O(5), and one O(8) atom to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, corners with two equivalent Y(4)O5 trigonal bipyramids, corners with two equivalent Cu(11)O5 trigonal bipyramids,  an edgeedge with one Y(2)O5 trigonal bipyramid,  an edgeedge with one Y(3)O5 trigonal bipyramid, and  an edgeedge with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the second Y site, Y(2) is bonded to one O(1), one O(19), one O(2), one O(24), and one O(28) atom to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(3)O5 trigonal bipyramid, corners with two equivalent Y(3)O5 trigonal bipyramids, corners with two equivalent Cu(4)O5 trigonal bipyramids,  an edgeedge with one Y(1)O5 trigonal bipyramid,  an edgeedge with one Y(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the third Y site, Y(3) is bonded to one O(2), one O(24), one O(27), one O(5), and one O(7) atom to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Cu(4)O5 trigonal bipyramid, corners with two equivalent Y(2)O5 trigonal bipyramids, corners with two equivalent Cu(3)O5 trigonal bipyramids,  an edgeedge with one Y(1)O5 trigonal bipyramid,  an edgeedge with one Y(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the fourth Y site, Y(4) is bonded to one O(13), one O(24), one O(28), one O(5), and one O(6) atom to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(11)O5 trigonal bipyramid, corners with two equivalent Y(1)O5 trigonal bipyramids, corners with two equivalent Cu(1)O5 trigonal bipyramids,  an edgeedge with one Y(2)O5 trigonal bipyramid,  an edgeedge with one Y(3)O5 trigonal bipyramid, and  an edgeedge with one Cu(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are thirteen inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(21), one O(25), one O(27), one O(5), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra,  a cornercorner with one Y(1)O5 trigonal bipyramid, corners with two equivalent Y(4)O5 trigonal bipyramids,  an edgeedge with one Y(3)O5 trigonal bipyramid, and  an edgeedge with one Cu(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-61°. In the second Cu site, Cu(2) is bonded to one O(1), one O(11), one O(14), and one O(3) atom to form CuO4 tetrahedra that share  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Cu(9)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(10)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra,  a cornercorner with one Y(2)O5 trigonal bipyramid,  a cornercorner with one Cu(11)O5 trigonal bipyramid, and corners with two equivalent Cu(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-72°. In the third Cu site, Cu(3) is bonded to one O(22), one O(23), one O(24), one O(27), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Cu(10)O4 tetrahedra,  a cornercorner with one Y(2)O5 trigonal bipyramid, corners with two equivalent Y(3)O5 trigonal bipyramids,  an edgeedge with one Y(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-62°. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(11), one O(12), one O(2), and one O(20) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(9)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Y(3)O5 trigonal bipyramid, corners with two equivalent Y(2)O5 trigonal bipyramids,  an edgeedge with one Y(1)O5 trigonal bipyramid, and  an edgeedge with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-63°. In the fifth Cu site, Cu(5) is bonded to one O(16), one O(17), one O(25), and one O(6) atom to form CuO4 tetrahedra that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(7)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  a cornercorner with one Y(4)O5 trigonal bipyramid,  a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-73°. In the sixth Cu site, Cu(6) is bonded in a distorted see-saw-like geometry to one O(19), one O(20), one O(26), and one O(8) atom. In the seventh Cu site, Cu(7) is bonded to one O(10), one O(12), one O(15), and one O(16) atom to form CuO4 tetrahedra that share  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Cu(9)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  a cornercorner with one Y(1)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and corners with two equivalent Cu(11)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-73°. In the eighth Cu site, Cu(8) is bonded to one O(10), one O(14), one O(17), one O(18), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  an edgeedge with one Sb(1)O6 octahedra,  an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Cu(12)O6 octahedra, and edges with two equivalent Cu(9)O6 octahedra. In the ninth Cu site, Cu(9) is bonded to one O(10), one O(14), one O(20), one O(26), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Cu(11)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid,  an edgeedge with one Cu(12)O6 octahedra, edges with two equivalent Cu(8)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. In the tenth Cu site, Cu(10) is bonded to one O(18), one O(22), one O(27), and one O(3) atom to form CuO4 tetrahedra that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra,  a cornercorner with one Y(3)O5 trigonal bipyramid,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and corners with two equivalent Cu(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-73°. In the eleventh Cu site, Cu(11) is bonded to one O(1), one O(12), one O(15), one O(26), and one O(28) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(9)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra,  a cornercorner with one Y(4)O5 trigonal bipyramid, corners with two equivalent Y(1)O5 trigonal bipyramids,  an edgeedge with one Y(2)O5 trigonal bipyramid, and  an edgeedge with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-62°. In the twelfth Cu site, Cu(12) is bonded to one O(17), one O(18), one O(21), one O(23), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(3)O5 trigonal bipyramid,  an edgeedge with one Cu(9)O6 octahedra, edges with two equivalent Cu(8)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. In the thirteenth Cu site, Cu(13) is bonded in a distorted see-saw-like geometry to one O(13), one O(21), one O(23), and one O(7) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(22), one O(3), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Cu(9)O6 octahedra, corners with two equivalent Cu(10)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Cu(3)O5 trigonal bipyramid, and  a cornercorner with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. In the second Si site, Si(2) is bonded to one O(15), one O(16), one O(25), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Cu(9)O6 octahedra, corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 63-64°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(10), one O(14), one O(19), one O(20), one O(26), and one O(8) atom to form SbO6 octahedra that share  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Y(1)O5 trigonal bipyramid,  a cornercorner with one Y(2)O5 trigonal bipyramid,  a cornercorner with one Cu(11)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid,  an edgeedge with one Cu(8)O6 octahedra, and edges with two equivalent Cu(9)O6 octahedra. In the second Sb site, Sb(2) is bonded to one O(13), one O(17), one O(18), one O(21), one O(23), and one O(7) atom to form SbO6 octahedra that share  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Y(3)O5 trigonal bipyramid,  a cornercorner with one Y(4)O5 trigonal bipyramid,  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(3)O5 trigonal bipyramid,  an edgeedge with one Cu(8)O6 octahedra, and edges with two equivalent Cu(12)O6 octahedra. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Y(2), one Cu(11), one Cu(2), and one Cu(4) atom to form OYCu3 tetrahedra that share  a cornercorner with one O(14)Cu3Sb tetrahedra and  an edgeedge with one O(12)YCu3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one Y(3), and one Cu(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(10), one Cu(2), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Cu(12), one Cu(8), one Cu(9), and one Si(1) atom to form distorted OCu3Si tetrahedra that share  a cornercorner with one O(9)Cu3Si tetrahedra, corners with two equivalent O(14)Cu3Sb tetrahedra, corners with two equivalent O(18)Cu3Sb tetrahedra,  an edgeedge with one O(10)Cu3Sb tetrahedra,  an edgeedge with one O(17)Cu3Sb tetrahedra, and  an edgeedge with one O(9)Cu3Si tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(3), one Y(4), and one Cu(1) atom. In the sixth O site, O(6) is bonded to one Y(4), one Cu(1), one Cu(3), and one Cu(5) atom to form OYCu3 tetrahedra that share  a cornercorner with one O(17)Cu3Sb tetrahedra and  an edgeedge with one O(27)YCu3 tetrahedra. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Y(3), one Cu(13), and one Sb(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Y(1), one Cu(6), and one Sb(1) atom. In the ninth O site, O(9) is bonded to one Cu(12), one Cu(8), one Cu(9), and one Si(2) atom to form distorted OCu3Si tetrahedra that share  a cornercorner with one O(4)Cu3Si tetrahedra, corners with two equivalent O(10)Cu3Sb tetrahedra, corners with two equivalent O(17)Cu3Sb tetrahedra,  an edgeedge with one O(14)Cu3Sb tetrahedra,  an edgeedge with one O(18)Cu3Sb tetrahedra, and  an edgeedge with one O(4)Cu3Si tetrahedra. In the tenth O site, O(10) is bonded to one Cu(7), one Cu(8), one Cu(9), and one Sb(1) atom to form distorted OCu3Sb tetrahedra that share  a cornercorner with one O(14)Cu3Sb tetrahedra,  a cornercorner with one O(17)Cu3Sb tetrahedra,  a cornercorner with one O(18)Cu3Sb tetrahedra,  a cornercorner with one O(12)YCu3 tetrahedra, corners with two equivalent O(9)Cu3Si tetrahedra,  an edgeedge with one O(14)Cu3Sb tetrahedra, and  an edgeedge with one O(4)Cu3Si tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Cu(2), one Cu(4), and one Si(1) atom. In the twelfth O site, O(12) is bonded to one Y(1), one Cu(11), one Cu(4), and one Cu(7) atom to form OYCu3 tetrahedra that share  a cornercorner with one O(10)Cu3Sb tetrahedra and  an edgeedge with one O(1)YCu3 tetrahedra. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Y(4), one Cu(13), and one Sb(2) atom. In the fourteenth O site, O(14) is bonded to one Cu(2), one Cu(8), one Cu(9), and one Sb(1) atom to form distorted OCu3Sb tetrahedra that share  a cornercorner with one O(10)Cu3Sb tetrahedra,  a cornercorner with one O(17)Cu3Sb tetrahedra,  a cornercorner with one O(18)Cu3Sb tetrahedra,  a cornercorner with one O(1)YCu3 tetrahedra, corners with two equivalent O(4)Cu3Si tetrahedra,  an edgeedge with one O(10)Cu3Sb tetrahedra, and  an edgeedge with one O(9)Cu3Si tetrahedra. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Cu(11), one Cu(7), and one Si(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Cu(5), one Cu(7), and one Si(2) atom. In the seventeenth O site, O(17) is bonded to one Cu(12), one Cu(5), one Cu(8), and one Sb(2) atom to form distorted OCu3Sb tetrahedra that share  a cornercorner with one O(10)Cu3Sb tetrahedra,  a cornercorner with one O(14)Cu3Sb tetrahedra,  a cornercorner with one O(18)Cu3Sb tetrahedra,  a cornercorner with one O(6)YCu3 tetrahedra, corners with two equivalent O(9)Cu3Si tetrahedra,  an edgeedge with one O(18)Cu3Sb tetrahedra, and  an edgeedge with one O(4)Cu3Si tetrahedra. In the eighteenth O site, O(18) is bonded to one Cu(10), one Cu(12), one Cu(8), and one Sb(2) atom to form distorted OCu3Sb tetrahedra that share  a cornercorner with one O(10)Cu3Sb tetrahedra,  a cornercorner with one O(14)Cu3Sb tetrahedra,  a cornercorner with one O(17)Cu3Sb tetrahedra,  a cornercorner with one O(27)YCu3 tetrahedra, corners with two equivalent O(4)Cu3Si tetrahedra,  an edgeedge with one O(17)Cu3Sb tetrahedra, and  an edgeedge with one O(9)Cu3Si tetrahedra. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Y(2), one Cu(6), and one Sb(1) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Cu(4), one Cu(6), one Cu(9), and one Sb(1) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Cu(1), one Cu(12), one Cu(13), and one Sb(2) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Cu(10), one Cu(3), and one Si(1) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Cu(12), one Cu(13), one Cu(3), and one Sb(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Y(2), one Y(3), one Y(4), and one Cu(3) atom. In the twenty-fifth O site, O(25) is bonded in a trigonal planar geometry to one Cu(1), one Cu(5), and one Si(2) atom. In the twenty-sixth O site, O(26) is bonded in a rectangular see-saw-like geometry to one Cu(11), one Cu(6), one Cu(9), and one Sb(1) atom. In the twenty-seventh O site, O(27) is bonded to one Y(3), one Cu(1), one Cu(10), and one Cu(3) atom to form OYCu3 tetrahedra that share  a cornercorner with one O(18)Cu3Sb tetrahedra and  an edgeedge with one O(6)YCu3 tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one Y(4), and one Cu(11) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y4Cu13Si2(SbO14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.491
_cell_length_b   9.056
_cell_length_c   12.585
_cell_angle_alpha   88.559
_cell_angle_beta   77.411
_cell_angle_gamma   83.285
_symmetry_Int_Tables_number   1
_cell_volume   606.529
_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
  Y  Y0  1  0.086  0.653  0.408  1.0
  Y  Y1  1  0.510  0.347  0.407  1.0
  Y  Y2  1  0.917  0.346  0.592  1.0
  Y  Y3  1  0.493  0.653  0.593  1.0
  Cu  Cu4  1  0.920  0.637  0.744  1.0
  Cu  Cu5  1  0.659  0.325  0.119  1.0
  Cu  Cu6  1  0.334  0.362  0.744  1.0
  Cu  Cu7  1  0.080  0.364  0.255  1.0
  Cu  Cu8  1  0.340  0.674  0.881  1.0
  Cu  Cu9  1  0.309  0.001  0.380  1.0
  Cu  Cu10  1  0.222  0.674  0.119  1.0
  Cu  Cu11  1  0.002  1.000  0.000  1.0
  Cu  Cu12  1  0.431  0.999  0.142  1.0
  Cu  Cu13  1  0.778  0.324  0.881  1.0
  Cu  Cu14  1  0.663  0.638  0.255  1.0
  Cu  Cu15  1  0.574  0.998  0.856  1.0
  Cu  Cu16  1  0.686  0.002  0.619  1.0
  Si  Si17  1  0.238  0.290  1.000  1.0
  Si  Si18  1  0.763  0.710  1.000  1.0
  Sb  Sb19  1  0.865  1.000  0.271  1.0
  Sb  Sb20  1  0.135  0.999  0.728  1.0
  O  O21  1  0.700  0.417  0.249  1.0
  O  O22  1  0.107  0.389  0.421  1.0
  O  O23  1  0.941  0.341  0.000  1.0
  O  O24  1  0.290  0.107  0.999  1.0
  O  O25  1  0.896  0.611  0.580  1.0
  O  O26  1  0.297  0.583  0.752  1.0
  O  O27  1  0.975  0.103  0.612  1.0
  O  O28  1  0.025  0.896  0.387  1.0
  O  O29  1  0.716  0.893  0.999  1.0
  O  O30  1  0.134  0.897  0.148  1.0
  O  O31  1  0.307  0.356  0.108  1.0
  O  O32  1  0.049  0.585  0.249  1.0
  O  O33  1  0.410  0.897  0.612  1.0
  O  O34  1  0.719  0.104  0.148  1.0
  O  O35  1  0.584  0.645  0.108  1.0
  O  O36  1  0.059  0.656  0.000  1.0
  O  O37  1  0.283  0.896  0.851  1.0
  O  O38  1  0.866  0.104  0.850  1.0
  O  O39  1  0.588  0.103  0.388  1.0
  O  O40  1  0.115  0.146  0.277  1.0
  O  O41  1  0.878  0.854  0.728  1.0
  O  O42  1  0.415  0.357  0.891  1.0
  O  O43  1  0.392  0.146  0.724  1.0
  O  O44  1  0.528  0.389  0.579  1.0
  O  O45  1  0.692  0.642  0.892  1.0
  O  O46  1  0.607  0.855  0.274  1.0
  O  O47  1  0.950  0.418  0.752  1.0
  O  O48  1  0.475  0.612  0.421  1.0
[/CIF]
.
The compound described by Y4Cu13Si2(SbO14)2 crystallizes in the triclinic P1 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(12), one O(2), one O(28), one O(5), and one O(8) atom to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, corners with two equivalent Y(4)O5 trigonal bipyramids, corners with two equivalent Cu(11)O5 trigonal bipyramids,  an edgeedge with one Y(2)O5 trigonal bipyramid,  an edgeedge with one Y(3)O5 trigonal bipyramid, and  an edgeedge with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the second Y site, Y(2) is bonded to one O(1), one O(19), one O(2), one O(24), and one O(28) atom to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(3)O5 trigonal bipyramid, corners with two equivalent Y(3)O5 trigonal bipyramids, corners with two equivalent Cu(4)O5 trigonal bipyramids,  an edgeedge with one Y(1)O5 trigonal bipyramid,  an edgeedge with one Y(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the third Y site, Y(3) is bonded to one O(2), one O(24), one O(27), one O(5), and one O(7) atom to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Cu(4)O5 trigonal bipyramid, corners with two equivalent Y(2)O5 trigonal bipyramids, corners with two equivalent Cu(3)O5 trigonal bipyramids,  an edgeedge with one Y(1)O5 trigonal bipyramid,  an edgeedge with one Y(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the fourth Y site, Y(4) is bonded to one O(13), one O(24), one O(28), one O(5), and one O(6) atom to form distorted YO5 trigonal bipyramids that share  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(11)O5 trigonal bipyramid, corners with two equivalent Y(1)O5 trigonal bipyramids, corners with two equivalent Cu(1)O5 trigonal bipyramids,  an edgeedge with one Y(2)O5 trigonal bipyramid,  an edgeedge with one Y(3)O5 trigonal bipyramid, and  an edgeedge with one Cu(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are thirteen inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(21), one O(25), one O(27), one O(5), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Cu(5)O4 tetrahedra,  a cornercorner with one Y(1)O5 trigonal bipyramid, corners with two equivalent Y(4)O5 trigonal bipyramids,  an edgeedge with one Y(3)O5 trigonal bipyramid, and  an edgeedge with one Cu(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-61°. In the second Cu site, Cu(2) is bonded to one O(1), one O(11), one O(14), and one O(3) atom to form CuO4 tetrahedra that share  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Cu(9)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(10)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra,  a cornercorner with one Y(2)O5 trigonal bipyramid,  a cornercorner with one Cu(11)O5 trigonal bipyramid, and corners with two equivalent Cu(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-72°. In the third Cu site, Cu(3) is bonded to one O(22), one O(23), one O(24), one O(27), and one O(6) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Cu(10)O4 tetrahedra,  a cornercorner with one Y(2)O5 trigonal bipyramid, corners with two equivalent Y(3)O5 trigonal bipyramids,  an edgeedge with one Y(4)O5 trigonal bipyramid, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-62°. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(11), one O(12), one O(2), and one O(20) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(9)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Y(3)O5 trigonal bipyramid, corners with two equivalent Y(2)O5 trigonal bipyramids,  an edgeedge with one Y(1)O5 trigonal bipyramid, and  an edgeedge with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-63°. In the fifth Cu site, Cu(5) is bonded to one O(16), one O(17), one O(25), and one O(6) atom to form CuO4 tetrahedra that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(7)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  a cornercorner with one Y(4)O5 trigonal bipyramid,  a cornercorner with one Cu(3)O5 trigonal bipyramid, and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-73°. In the sixth Cu site, Cu(6) is bonded in a distorted see-saw-like geometry to one O(19), one O(20), one O(26), and one O(8) atom. In the seventh Cu site, Cu(7) is bonded to one O(10), one O(12), one O(15), and one O(16) atom to form CuO4 tetrahedra that share  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Cu(9)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  a cornercorner with one Y(1)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid, and corners with two equivalent Cu(11)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-73°. In the eighth Cu site, Cu(8) is bonded to one O(10), one O(14), one O(17), one O(18), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  an edgeedge with one Sb(1)O6 octahedra,  an edgeedge with one Sb(2)O6 octahedra, edges with two equivalent Cu(12)O6 octahedra, and edges with two equivalent Cu(9)O6 octahedra. In the ninth Cu site, Cu(9) is bonded to one O(10), one O(14), one O(20), one O(26), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Cu(11)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid,  an edgeedge with one Cu(12)O6 octahedra, edges with two equivalent Cu(8)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. In the tenth Cu site, Cu(10) is bonded to one O(18), one O(22), one O(27), and one O(3) atom to form CuO4 tetrahedra that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  a cornercorner with one Cu(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra,  a cornercorner with one Y(3)O5 trigonal bipyramid,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and corners with two equivalent Cu(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-73°. In the eleventh Cu site, Cu(11) is bonded to one O(1), one O(12), one O(15), one O(26), and one O(28) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(9)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra,  a cornercorner with one Y(4)O5 trigonal bipyramid, corners with two equivalent Y(1)O5 trigonal bipyramids,  an edgeedge with one Y(2)O5 trigonal bipyramid, and  an edgeedge with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-62°. In the twelfth Cu site, Cu(12) is bonded to one O(17), one O(18), one O(21), one O(23), one O(4), and one O(9) atom to form distorted CuO6 octahedra that share  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(3)O5 trigonal bipyramid,  an edgeedge with one Cu(9)O6 octahedra, edges with two equivalent Cu(8)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. In the thirteenth Cu site, Cu(13) is bonded in a distorted see-saw-like geometry to one O(13), one O(21), one O(23), and one O(7) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(22), one O(3), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Cu(9)O6 octahedra, corners with two equivalent Cu(10)O4 tetrahedra, corners with two equivalent Cu(2)O4 tetrahedra,  a cornercorner with one Cu(3)O5 trigonal bipyramid, and  a cornercorner with one Cu(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. In the second Si site, Si(2) is bonded to one O(15), one O(16), one O(25), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Cu(12)O6 octahedra,  a cornercorner with one Cu(8)O6 octahedra,  a cornercorner with one Cu(9)O6 octahedra, corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(7)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(11)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 63-64°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(10), one O(14), one O(19), one O(20), one O(26), and one O(8) atom to form SbO6 octahedra that share  a cornercorner with one Cu(2)O4 tetrahedra,  a cornercorner with one Cu(7)O4 tetrahedra,  a cornercorner with one Y(1)O5 trigonal bipyramid,  a cornercorner with one Y(2)O5 trigonal bipyramid,  a cornercorner with one Cu(11)O5 trigonal bipyramid,  a cornercorner with one Cu(4)O5 trigonal bipyramid,  an edgeedge with one Cu(8)O6 octahedra, and edges with two equivalent Cu(9)O6 octahedra. In the second Sb site, Sb(2) is bonded to one O(13), one O(17), one O(18), one O(21), one O(23), and one O(7) atom to form SbO6 octahedra that share  a cornercorner with one Cu(10)O4 tetrahedra,  a cornercorner with one Cu(5)O4 tetrahedra,  a cornercorner with one Y(3)O5 trigonal bipyramid,  a cornercorner with one Y(4)O5 trigonal bipyramid,  a cornercorner with one Cu(1)O5 trigonal bipyramid,  a cornercorner with one Cu(3)O5 trigonal bipyramid,  an edgeedge with one Cu(8)O6 octahedra, and edges with two equivalent Cu(12)O6 octahedra. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded to one Y(2), one Cu(11), one Cu(2), and one Cu(4) atom to form OYCu3 tetrahedra that share  a cornercorner with one O(14)Cu3Sb tetrahedra and  an edgeedge with one O(12)YCu3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one Y(3), and one Cu(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(10), one Cu(2), and one Si(1) atom. In the fourth O site, O(4) is bonded to one Cu(12), one Cu(8), one Cu(9), and one Si(1) atom to form distorted OCu3Si tetrahedra that share  a cornercorner with one O(9)Cu3Si tetrahedra, corners with two equivalent O(14)Cu3Sb tetrahedra, corners with two equivalent O(18)Cu3Sb tetrahedra,  an edgeedge with one O(10)Cu3Sb tetrahedra,  an edgeedge with one O(17)Cu3Sb tetrahedra, and  an edgeedge with one O(9)Cu3Si tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(3), one Y(4), and one Cu(1) atom. In the sixth O site, O(6) is bonded to one Y(4), one Cu(1), one Cu(3), and one Cu(5) atom to form OYCu3 tetrahedra that share  a cornercorner with one O(17)Cu3Sb tetrahedra and  an edgeedge with one O(27)YCu3 tetrahedra. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Y(3), one Cu(13), and one Sb(2) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Y(1), one Cu(6), and one Sb(1) atom. In the ninth O site, O(9) is bonded to one Cu(12), one Cu(8), one Cu(9), and one Si(2) atom to form distorted OCu3Si tetrahedra that share  a cornercorner with one O(4)Cu3Si tetrahedra, corners with two equivalent O(10)Cu3Sb tetrahedra, corners with two equivalent O(17)Cu3Sb tetrahedra,  an edgeedge with one O(14)Cu3Sb tetrahedra,  an edgeedge with one O(18)Cu3Sb tetrahedra, and  an edgeedge with one O(4)Cu3Si tetrahedra. In the tenth O site, O(10) is bonded to one Cu(7), one Cu(8), one Cu(9), and one Sb(1) atom to form distorted OCu3Sb tetrahedra that share  a cornercorner with one O(14)Cu3Sb tetrahedra,  a cornercorner with one O(17)Cu3Sb tetrahedra,  a cornercorner with one O(18)Cu3Sb tetrahedra,  a cornercorner with one O(12)YCu3 tetrahedra, corners with two equivalent O(9)Cu3Si tetrahedra,  an edgeedge with one O(14)Cu3Sb tetrahedra, and  an edgeedge with one O(4)Cu3Si tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Cu(2), one Cu(4), and one Si(1) atom. In the twelfth O site, O(12) is bonded to one Y(1), one Cu(11), one Cu(4), and one Cu(7) atom to form OYCu3 tetrahedra that share  a cornercorner with one O(10)Cu3Sb tetrahedra and  an edgeedge with one O(1)YCu3 tetrahedra. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Y(4), one Cu(13), and one Sb(2) atom. In the fourteenth O site, O(14) is bonded to one Cu(2), one Cu(8), one Cu(9), and one Sb(1) atom to form distorted OCu3Sb tetrahedra that share  a cornercorner with one O(10)Cu3Sb tetrahedra,  a cornercorner with one O(17)Cu3Sb tetrahedra,  a cornercorner with one O(18)Cu3Sb tetrahedra,  a cornercorner with one O(1)YCu3 tetrahedra, corners with two equivalent O(4)Cu3Si tetrahedra,  an edgeedge with one O(10)Cu3Sb tetrahedra, and  an edgeedge with one O(9)Cu3Si tetrahedra. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Cu(11), one Cu(7), and one Si(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Cu(5), one Cu(7), and one Si(2) atom. In the seventeenth O site, O(17) is bonded to one Cu(12), one Cu(5), one Cu(8), and one Sb(2) atom to form distorted OCu3Sb tetrahedra that share  a cornercorner with one O(10)Cu3Sb tetrahedra,  a cornercorner with one O(14)Cu3Sb tetrahedra,  a cornercorner with one O(18)Cu3Sb tetrahedra,  a cornercorner with one O(6)YCu3 tetrahedra, corners with two equivalent O(9)Cu3Si tetrahedra,  an edgeedge with one O(18)Cu3Sb tetrahedra, and  an edgeedge with one O(4)Cu3Si tetrahedra. In the eighteenth O site, O(18) is bonded to one Cu(10), one Cu(12), one Cu(8), and one Sb(2) atom to form distorted OCu3Sb tetrahedra that share  a cornercorner with one O(10)Cu3Sb tetrahedra,  a cornercorner with one O(14)Cu3Sb tetrahedra,  a cornercorner with one O(17)Cu3Sb tetrahedra,  a cornercorner with one O(27)YCu3 tetrahedra, corners with two equivalent O(4)Cu3Si tetrahedra,  an edgeedge with one O(17)Cu3Sb tetrahedra, and  an edgeedge with one O(9)Cu3Si tetrahedra. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Y(2), one Cu(6), and one Sb(1) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Cu(4), one Cu(6), one Cu(9), and one Sb(1) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Cu(1), one Cu(12), one Cu(13), and one Sb(2) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Cu(10), one Cu(3), and one Si(1) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Cu(12), one Cu(13), one Cu(3), and one Sb(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Y(2), one Y(3), one Y(4), and one Cu(3) atom. In the twenty-fifth O site, O(25) is bonded in a trigonal planar geometry to one Cu(1), one Cu(5), and one Si(2) atom. In the twenty-sixth O site, O(26) is bonded in a rectangular see-saw-like geometry to one Cu(11), one Cu(6), one Cu(9), and one Sb(1) atom. In the twenty-seventh O site, O(27) is bonded to one Y(3), one Cu(1), one Cu(10), and one Cu(3) atom to form OYCu3 tetrahedra that share  a cornercorner with one O(18)Cu3Sb tetrahedra and  an edgeedge with one O(6)YCu3 tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one Y(4), and one Cu(11) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y4Cu13Si2(SbO14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.491
_cell_length_b   9.056
_cell_length_c   12.585
_cell_angle_alpha   88.559
_cell_angle_beta   77.411
_cell_angle_gamma   83.285
_symmetry_Int_Tables_number   1
_cell_volume   606.529
_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
  Y  Y0  1  0.086  0.653  0.408  1.0
  Y  Y1  1  0.510  0.347  0.407  1.0
  Y  Y2  1  0.917  0.346  0.592  1.0
  Y  Y3  1  0.493  0.653  0.593  1.0
  Cu  Cu4  1  0.920  0.637  0.744  1.0
  Cu  Cu5  1  0.659  0.325  0.119  1.0
  Cu  Cu6  1  0.334  0.362  0.744  1.0
  Cu  Cu7  1  0.080  0.364  0.255  1.0
  Cu  Cu8  1  0.340  0.674  0.881  1.0
  Cu  Cu9  1  0.309  0.001  0.380  1.0
  Cu  Cu10  1  0.222  0.674  0.119  1.0
  Cu  Cu11  1  0.002  1.000  0.000  1.0
  Cu  Cu12  1  0.431  0.999  0.142  1.0
  Cu  Cu13  1  0.778  0.324  0.881  1.0
  Cu  Cu14  1  0.663  0.638  0.255  1.0
  Cu  Cu15  1  0.574  0.998  0.856  1.0
  Cu  Cu16  1  0.686  0.002  0.619  1.0
  Si  Si17  1  0.238  0.290  1.000  1.0
  Si  Si18  1  0.763  0.710  1.000  1.0
  Sb  Sb19  1  0.865  1.000  0.271  1.0
  Sb  Sb20  1  0.135  0.999  0.728  1.0
  O  O21  1  0.700  0.417  0.249  1.0
  O  O22  1  0.107  0.389  0.421  1.0
  O  O23  1  0.941  0.341  0.000  1.0
  O  O24  1  0.290  0.107  0.999  1.0
  O  O25  1  0.896  0.611  0.580  1.0
  O  O26  1  0.297  0.583  0.752  1.0
  O  O27  1  0.975  0.103  0.612  1.0
  O  O28  1  0.025  0.896  0.387  1.0
  O  O29  1  0.716  0.893  0.999  1.0
  O  O30  1  0.134  0.897  0.148  1.0
  O  O31  1  0.307  0.356  0.108  1.0
  O  O32  1  0.049  0.585  0.249  1.0
  O  O33  1  0.410  0.897  0.612  1.0
  O  O34  1  0.719  0.104  0.148  1.0
  O  O35  1  0.584  0.645  0.108  1.0
  O  O36  1  0.059  0.656  0.000  1.0
  O  O37  1  0.283  0.896  0.851  1.0
  O  O38  1  0.866  0.104  0.850  1.0
  O  O39  1  0.588  0.103  0.388  1.0
  O  O40  1  0.115  0.146  0.277  1.0
  O  O41  1  0.878  0.854  0.728  1.0
  O  O42  1  0.415  0.357  0.891  1.0
  O  O43  1  0.392  0.146  0.724  1.0
  O  O44  1  0.528  0.389  0.579  1.0
  O  O45  1  0.692  0.642  0.892  1.0
  O  O46  1  0.607  0.855  0.274  1.0
  O  O47  1  0.950  0.418  0.752  1.0
  O  O48  1  0.475  0.612  0.421  1.0
[/CIF]
.