The crystal structure described by Cu3B6H2O13 crystallizes in the orthorhombic Fdd2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(6) atoms to form CuO5 square pyramids that share corners with two equivalent B(1)O4 tetrahedra, corners with two equivalent B(3)O4 tetrahedra, and corners with four equivalent B(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(7) atom. There are three inequivalent B sites. In the first B site, B(3) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form BO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. In the second B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid, corners with two equivalent B(2)O4 tetrahedra, and corners with two equivalent B(3)O4 tetrahedra. In the third B site, B(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form BO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(3)O4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(5) atom. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to one Cu(2), one B(1), and one B(3) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one B(1), and one B(2) atom. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent H(1) atoms. In the fourth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one B(2), and one B(3) atom. In the fifth O site, O(7) is bonded in a distorted trigonal planar geometry to one Cu(2), one B(2), and one B(3) atom. In the sixth O site, O(2) is bonded in a trigonal planar geometry to one Cu(2), one B(1), and one B(3) atom. In the seventh O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one B(1), and one B(2) atom. is represented by the CIF file [CIF]
data_Cu3B6H2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.671
_cell_length_b   8.820
_cell_length_c   8.637
_cell_angle_alpha   83.900
_cell_angle_beta   48.720
_cell_angle_gamma   47.380
_symmetry_Int_Tables_number   1
_cell_volume   387.427
_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
  Cu  Cu0  1  0.989  0.511  0.511  1.0
  Cu  Cu1  1  0.739  0.261  0.261  1.0
  Cu  Cu2  1  0.460  0.382  0.862  1.0
  Cu  Cu3  1  0.296  0.862  0.382  1.0
  Cu  Cu4  1  0.388  0.954  0.790  1.0
  Cu  Cu5  1  0.868  0.790  0.954  1.0
  B  B6  1  0.995  0.841  0.540  1.0
  B  B7  1  0.624  0.540  0.841  1.0
  B  B8  1  0.710  0.626  0.255  1.0
  B  B9  1  0.409  0.255  0.626  1.0
  B  B10  1  0.879  0.875  0.366  1.0
  B  B11  1  0.880  0.366  0.875  1.0
  B  B12  1  0.884  0.370  0.371  1.0
  B  B13  1  0.375  0.371  0.370  1.0
  B  B14  1  0.346  0.114  0.487  1.0
  B  B15  1  0.053  0.487  0.114  1.0
  B  B16  1  0.763  0.197  0.904  1.0
  B  B17  1  0.136  0.904  0.197  1.0
  H  H18  1  0.332  0.755  0.713  1.0
  H  H19  1  0.201  0.713  0.755  1.0
  H  H20  1  0.537  0.049  0.918  1.0
  H  H21  1  0.495  0.918  0.049  1.0
  O  O22  1  0.168  0.563  0.416  1.0
  O  O23  1  0.853  0.416  0.563  1.0
  O  O24  1  0.834  0.397  0.082  1.0
  O  O25  1  0.687  0.082  0.397  1.0
  O  O26  1  0.136  0.866  0.368  1.0
  O  O27  1  0.629  0.368  0.866  1.0
  O  O28  1  0.882  0.621  0.114  1.0
  O  O29  1  0.384  0.114  0.621  1.0
  O  O30  1  0.881  0.954  0.784  1.0
  O  O31  1  0.381  0.784  0.954  1.0
  O  O32  1  0.466  0.869  0.369  1.0
  O  O33  1  0.296  0.369  0.869  1.0
  O  O34  1  0.784  0.990  0.596  1.0
  O  O35  1  0.630  0.596  0.990  1.0
  O  O36  1  0.654  0.620  0.466  1.0
  O  O37  1  0.260  0.466  0.620  1.0
  O  O38  1  0.361  0.639  0.639  1.0
  O  O39  1  0.611  0.889  0.889  1.0
  O  O40  1  0.067  0.337  0.665  1.0
  O  O41  1  0.931  0.665  0.337  1.0
  O  O42  1  0.585  0.319  0.183  1.0
  O  O43  1  0.913  0.183  0.319  1.0
  O  O44  1  0.481  0.128  0.277  1.0
  O  O45  1  0.114  0.277  0.128  1.0
  O  O46  1  0.973  0.136  0.769  1.0
  O  O47  1  0.122  0.769  0.136  1.0
[/CIF]
.
The crystal structure described by Cu3B6H2O13 crystallizes in the orthorhombic Fdd2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(6) atoms to form CuO5 square pyramids that share corners with two equivalent B(1)O4 tetrahedra, corners with two equivalent B(3)O4 tetrahedra, and corners with four equivalent B(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(7) atom. There are three inequivalent B sites. In the first B site, B(3) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form BO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. In the second B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share  a cornercorner with one Cu(1)O5 square pyramid, corners with two equivalent B(2)O4 tetrahedra, and corners with two equivalent B(3)O4 tetrahedra. In the third B site, B(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form BO4 tetrahedra that share corners with two equivalent Cu(1)O5 square pyramids, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(3)O4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(5) atom. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to one Cu(2), one B(1), and one B(3) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one B(1), and one B(2) atom. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent H(1) atoms. In the fourth O site, O(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one B(2), and one B(3) atom. In the fifth O site, O(7) is bonded in a distorted trigonal planar geometry to one Cu(2), one B(2), and one B(3) atom. In the sixth O site, O(2) is bonded in a trigonal planar geometry to one Cu(2), one B(1), and one B(3) atom. In the seventh O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one B(1), and one B(2) atom. is represented by the CIF file [CIF]
data_Cu3B6H2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.671
_cell_length_b   8.820
_cell_length_c   8.637
_cell_angle_alpha   83.900
_cell_angle_beta   48.720
_cell_angle_gamma   47.380
_symmetry_Int_Tables_number   1
_cell_volume   387.427
_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
  Cu  Cu0  1  0.989  0.511  0.511  1.0
  Cu  Cu1  1  0.739  0.261  0.261  1.0
  Cu  Cu2  1  0.460  0.382  0.862  1.0
  Cu  Cu3  1  0.296  0.862  0.382  1.0
  Cu  Cu4  1  0.388  0.954  0.790  1.0
  Cu  Cu5  1  0.868  0.790  0.954  1.0
  B  B6  1  0.995  0.841  0.540  1.0
  B  B7  1  0.624  0.540  0.841  1.0
  B  B8  1  0.710  0.626  0.255  1.0
  B  B9  1  0.409  0.255  0.626  1.0
  B  B10  1  0.879  0.875  0.366  1.0
  B  B11  1  0.880  0.366  0.875  1.0
  B  B12  1  0.884  0.370  0.371  1.0
  B  B13  1  0.375  0.371  0.370  1.0
  B  B14  1  0.346  0.114  0.487  1.0
  B  B15  1  0.053  0.487  0.114  1.0
  B  B16  1  0.763  0.197  0.904  1.0
  B  B17  1  0.136  0.904  0.197  1.0
  H  H18  1  0.332  0.755  0.713  1.0
  H  H19  1  0.201  0.713  0.755  1.0
  H  H20  1  0.537  0.049  0.918  1.0
  H  H21  1  0.495  0.918  0.049  1.0
  O  O22  1  0.168  0.563  0.416  1.0
  O  O23  1  0.853  0.416  0.563  1.0
  O  O24  1  0.834  0.397  0.082  1.0
  O  O25  1  0.687  0.082  0.397  1.0
  O  O26  1  0.136  0.866  0.368  1.0
  O  O27  1  0.629  0.368  0.866  1.0
  O  O28  1  0.882  0.621  0.114  1.0
  O  O29  1  0.384  0.114  0.621  1.0
  O  O30  1  0.881  0.954  0.784  1.0
  O  O31  1  0.381  0.784  0.954  1.0
  O  O32  1  0.466  0.869  0.369  1.0
  O  O33  1  0.296  0.369  0.869  1.0
  O  O34  1  0.784  0.990  0.596  1.0
  O  O35  1  0.630  0.596  0.990  1.0
  O  O36  1  0.654  0.620  0.466  1.0
  O  O37  1  0.260  0.466  0.620  1.0
  O  O38  1  0.361  0.639  0.639  1.0
  O  O39  1  0.611  0.889  0.889  1.0
  O  O40  1  0.067  0.337  0.665  1.0
  O  O41  1  0.931  0.665  0.337  1.0
  O  O42  1  0.585  0.319  0.183  1.0
  O  O43  1  0.913  0.183  0.319  1.0
  O  O44  1  0.481  0.128  0.277  1.0
  O  O45  1  0.114  0.277  0.128  1.0
  O  O46  1  0.973  0.136  0.769  1.0
  O  O47  1  0.122  0.769  0.136  1.0
[/CIF]
.