The material described by Cu5H14(SO9)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to two equivalent O(8) and two equivalent O(9) atoms. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(5) and one O(8) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(7) and one O(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(6) and one O(9) atom. S(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra, and  a cornercorner with one Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(3), and one H(2) atom. In the third O site, O(3) is bonded to one Cu(1), two equivalent Cu(3), and one H(3) atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Cu(3), and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one H(4) and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one H(7) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one H(5) and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Cu(4), one H(4), and one H(5) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Cu(4), one H(6), and one H(7) atom. is represented by the CIF card [CIF]
data_Cu5H14(SO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.622
_cell_length_b   6.106
_cell_length_c   11.268
_cell_angle_alpha   88.457
_cell_angle_beta   103.668
_cell_angle_gamma   88.272
_symmetry_Int_Tables_number   1
_cell_volume   375.406
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.249  0.999  1.0
  Cu  Cu3  1  0.500  0.751  0.001  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  H  H5  1  0.849  0.254  0.824  1.0
  H  H6  1  0.151  0.746  0.176  1.0
  H  H7  1  0.748  0.504  0.170  1.0
  H  H8  1  0.252  0.496  0.830  1.0
  H  H9  1  0.768  0.004  0.166  1.0
  H  H10  1  0.232  0.996  0.834  1.0
  H  H11  1  0.132  0.874  0.418  1.0
  H  H12  1  0.868  0.126  0.582  1.0
  H  H13  1  0.267  0.838  0.565  1.0
  H  H14  1  0.733  0.162  0.435  1.0
  H  H15  1  0.659  0.757  0.362  1.0
  H  H16  1  0.341  0.243  0.638  1.0
  H  H17  1  0.556  0.517  0.368  1.0
  H  H18  1  0.444  0.483  0.632  1.0
  S  S19  1  0.298  0.172  0.281  1.0
  S  S20  1  0.702  0.828  0.719  1.0
  O  O21  1  0.841  0.260  0.909  1.0
  O  O22  1  0.159  0.740  0.091  1.0
  O  O23  1  0.712  0.500  0.081  1.0
  O  O24  1  0.288  0.500  0.919  1.0
  O  O25  1  0.716  0.996  0.076  1.0
  O  O26  1  0.284  0.004  0.924  1.0
  O  O27  1  0.257  0.230  0.147  1.0
  O  O28  1  0.743  0.770  0.853  1.0
  O  O29  1  0.099  0.025  0.297  1.0
  O  O30  1  0.901  0.975  0.703  1.0
  O  O31  1  0.295  0.376  0.350  1.0
  O  O32  1  0.705  0.624  0.650  1.0
  O  O33  1  0.542  0.052  0.324  1.0
  O  O34  1  0.458  0.948  0.676  1.0
  O  O35  1  0.149  0.777  0.493  1.0
  O  O36  1  0.851  0.223  0.507  1.0
  O  O37  1  0.708  0.599  0.363  1.0
  O  O38  1  0.292  0.401  0.637  1.0
[/CIF]
.
The material described by Cu5H14(SO9)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to two equivalent O(8) and two equivalent O(9) atoms. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(5) and one O(8) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(7) and one O(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(6) and one O(9) atom. S(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra, and  a cornercorner with one Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(3), and one H(2) atom. In the third O site, O(3) is bonded to one Cu(1), two equivalent Cu(3), and one H(3) atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Cu(3), and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one H(4) and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one H(7) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one H(5) and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Cu(4), one H(4), and one H(5) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Cu(4), one H(6), and one H(7) atom. is represented by the CIF card [CIF]
data_Cu5H14(SO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.622
_cell_length_b   6.106
_cell_length_c   11.268
_cell_angle_alpha   88.457
_cell_angle_beta   103.668
_cell_angle_gamma   88.272
_symmetry_Int_Tables_number   1
_cell_volume   375.406
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.249  0.999  1.0
  Cu  Cu3  1  0.500  0.751  0.001  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  H  H5  1  0.849  0.254  0.824  1.0
  H  H6  1  0.151  0.746  0.176  1.0
  H  H7  1  0.748  0.504  0.170  1.0
  H  H8  1  0.252  0.496  0.830  1.0
  H  H9  1  0.768  0.004  0.166  1.0
  H  H10  1  0.232  0.996  0.834  1.0
  H  H11  1  0.132  0.874  0.418  1.0
  H  H12  1  0.868  0.126  0.582  1.0
  H  H13  1  0.267  0.838  0.565  1.0
  H  H14  1  0.733  0.162  0.435  1.0
  H  H15  1  0.659  0.757  0.362  1.0
  H  H16  1  0.341  0.243  0.638  1.0
  H  H17  1  0.556  0.517  0.368  1.0
  H  H18  1  0.444  0.483  0.632  1.0
  S  S19  1  0.298  0.172  0.281  1.0
  S  S20  1  0.702  0.828  0.719  1.0
  O  O21  1  0.841  0.260  0.909  1.0
  O  O22  1  0.159  0.740  0.091  1.0
  O  O23  1  0.712  0.500  0.081  1.0
  O  O24  1  0.288  0.500  0.919  1.0
  O  O25  1  0.716  0.996  0.076  1.0
  O  O26  1  0.284  0.004  0.924  1.0
  O  O27  1  0.257  0.230  0.147  1.0
  O  O28  1  0.743  0.770  0.853  1.0
  O  O29  1  0.099  0.025  0.297  1.0
  O  O30  1  0.901  0.975  0.703  1.0
  O  O31  1  0.295  0.376  0.350  1.0
  O  O32  1  0.705  0.624  0.650  1.0
  O  O33  1  0.542  0.052  0.324  1.0
  O  O34  1  0.458  0.948  0.676  1.0
  O  O35  1  0.149  0.777  0.493  1.0
  O  O36  1  0.851  0.223  0.507  1.0
  O  O37  1  0.708  0.599  0.363  1.0
  O  O38  1  0.292  0.401  0.637  1.0
[/CIF]
.