The compound described by Ca7Cu17O24 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(3), one O(5), and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the second Ca site, Ca(2) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the third Ca site, Ca(3) is bonded to one O(10), one O(9), and four equivalent O(6) atoms to form distorted CaO6 octahedra that share  a cornercorner with one Ca(4)O6 octahedra,  a cornercorner with one Cu(6)O6 octahedra, and edges with two equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the fourth Ca site, Ca(4) is bonded to two equivalent O(10) and four equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(5), one O(8), and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(4), one O(7), and two equivalent O(1) atoms. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one O(2), one O(6), one O(8), and one O(9) atom. In the fifth Cu site, Cu(5) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(6), and one O(7) atom. In the sixth Cu site, Cu(6) is bonded to two equivalent O(9) and four equivalent O(8) atoms to form distorted CuO6 octahedra that share corners with two equivalent Ca(3)O6 octahedra and edges with two equivalent Cu(6)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2), one Cu(1), one Cu(3), and one Cu(5) atom to form distorted OCa2Cu3 square pyramids that share  a cornercorner with one O(2)Ca2Cu3 square pyramid, corners with five equivalent O(1)Ca2Cu3 square pyramids,  a cornercorner with one O(10)Ca2Cu2 tetrahedra,  a cornercorner with one O(3)Ca2Cu2 tetrahedra,  a cornercorner with one O(4)Ca2Cu2 tetrahedra,  an edgeedge with one O(1)Ca2Cu3 square pyramid,  an edgeedge with one O(7)Ca2Cu3 square pyramid,  an edgeedge with one O(3)Ca2Cu2 tetrahedra,  an edgeedge with one O(4)Ca2Cu2 tetrahedra, and  an edgeedge with one O(6)Ca2Cu3 trigonal bipyramid. In the second O site, O(2) is bonded to two equivalent Ca(1), one Cu(1), one Cu(2), and one Cu(4) atom to form distorted OCa2Cu3 square pyramids that share  a cornercorner with one O(1)Ca2Cu3 square pyramid, corners with five equivalent O(2)Ca2Cu3 square pyramids,  a cornercorner with one O(3)Ca2Cu2 tetrahedra,  a cornercorner with one O(5)Ca2Cu2 tetrahedra,  a cornercorner with one O(9)CaCu3 tetrahedra,  an edgeedge with one O(2)Ca2Cu3 square pyramid,  an edgeedge with one O(8)Cu5 square pyramid,  an edgeedge with one O(3)Ca2Cu2 tetrahedra,  an edgeedge with one O(5)Ca2Cu2 tetrahedra, and  an edgeedge with one O(6)Ca2Cu3 trigonal bipyramid. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Cu(1) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(1)Ca2Cu3 square pyramids, corners with two equivalent O(2)Ca2Cu3 square pyramids,  a cornercorner with one O(4)Ca2Cu2 tetrahedra,  a cornercorner with one O(5)Ca2Cu2 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids, edges with two equivalent O(1)Ca2Cu3 square pyramids, and edges with two equivalent O(2)Ca2Cu3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(2) and two equivalent Cu(3) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(7)Ca2Cu3 square pyramids, corners with four equivalent O(1)Ca2Cu3 square pyramids, corners with two equivalent O(3)Ca2Cu2 tetrahedra, and edges with four equivalent O(1)Ca2Cu3 square pyramids. In the fifth O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Cu(2) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(8)Cu5 square pyramids, corners with four equivalent O(2)Ca2Cu3 square pyramids, corners with two equivalent O(3)Ca2Cu2 tetrahedra, and edges with four equivalent O(2)Ca2Cu3 square pyramids. In the sixth O site, O(6) is bonded to two equivalent Ca(3), one Cu(1), one Cu(4), and one Cu(5) atom to form OCa2Cu3 trigonal bipyramids that share  a cornercorner with one O(7)Ca2Cu3 square pyramid,  a cornercorner with one O(8)Cu5 square pyramid,  a cornercorner with one O(10)Ca2Cu2 tetrahedra,  a cornercorner with one O(3)Ca2Cu2 tetrahedra,  a cornercorner with one O(9)CaCu3 tetrahedra, corners with four equivalent O(6)Ca2Cu3 trigonal bipyramids,  an edgeedge with one O(1)Ca2Cu3 square pyramid,  an edgeedge with one O(2)Ca2Cu3 square pyramid,  an edgeedge with one O(10)Ca2Cu2 tetrahedra,  an edgeedge with one O(9)CaCu3 tetrahedra, and  an edgeedge with one O(6)Ca2Cu3 trigonal bipyramid. In the seventh O site, O(7) is bonded to two equivalent Ca(4), one Cu(3), and two equivalent Cu(5) atoms to form distorted OCa2Cu3 square pyramids that share corners with four equivalent O(7)Ca2Cu3 square pyramids,  a cornercorner with one O(4)Ca2Cu2 tetrahedra, corners with two equivalent O(10)Ca2Cu2 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids,  an edgeedge with one O(7)Ca2Cu3 square pyramid, edges with two equivalent O(1)Ca2Cu3 square pyramids, and edges with two equivalent O(10)Ca2Cu2 tetrahedra. In the eighth O site, O(8) is bonded to one Cu(2), two equivalent Cu(4), and two equivalent Cu(6) atoms to form distorted OCu5 square pyramids that share corners with four equivalent O(8)Cu5 square pyramids,  a cornercorner with one O(5)Ca2Cu2 tetrahedra, corners with two equivalent O(9)CaCu3 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids,  an edgeedge with one O(8)Cu5 square pyramid, edges with two equivalent O(2)Ca2Cu3 square pyramids, and edges with two equivalent O(9)CaCu3 tetrahedra. In the ninth O site, O(9) is bonded to one Ca(3), one Cu(6), and two equivalent Cu(4) atoms to form distorted OCaCu3 tetrahedra that share corners with two equivalent O(2)Ca2Cu3 square pyramids, corners with two equivalent O(8)Cu5 square pyramids,  a cornercorner with one O(10)Ca2Cu2 tetrahedra,  a cornercorner with one O(9)CaCu3 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids, edges with two equivalent O(8)Cu5 square pyramids, and edges with two equivalent O(6)Ca2Cu3 trigonal bipyramids. In the tenth O site, O(10) is bonded to one Ca(3), one Ca(4), and two equivalent Cu(5) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(1)Ca2Cu3 square pyramids, corners with two equivalent O(7)Ca2Cu3 square pyramids,  a cornercorner with one O(10)Ca2Cu2 tetrahedra,  a cornercorner with one O(9)CaCu3 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids, edges with two equivalent O(7)Ca2Cu3 square pyramids, and edges with two equivalent O(6)Ca2Cu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca7Cu17O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.641
_cell_length_b   9.897
_cell_length_c   16.437
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   592.244
_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
  Ca  Ca0  1  0.351  0.000  0.625  1.0
  Ca  Ca1  1  0.359  0.000  0.874  1.0
  Ca  Ca2  1  0.359  0.000  0.126  1.0
  Ca  Ca3  1  0.351  0.000  0.375  1.0
  Ca  Ca4  1  0.632  0.500  0.747  1.0
  Ca  Ca5  1  0.646  0.500  0.000  1.0
  Ca  Ca6  1  0.632  0.500  0.253  1.0
  Cu  Cu7  1  0.858  0.832  0.252  1.0
  Cu  Cu8  1  0.842  0.832  0.500  1.0
  Cu  Cu9  1  0.857  0.835  0.000  1.0
  Cu  Cu10  1  0.858  0.832  0.748  1.0
  Cu  Cu11  1  0.858  0.168  0.748  1.0
  Cu  Cu12  1  0.857  0.165  0.000  1.0
  Cu  Cu13  1  0.858  0.168  0.252  1.0
  Cu  Cu14  1  0.842  0.168  0.500  1.0
  Cu  Cu15  1  0.146  0.340  0.621  1.0
  Cu  Cu16  1  0.147  0.336  0.874  1.0
  Cu  Cu17  1  0.147  0.336  0.126  1.0
  Cu  Cu18  1  0.146  0.340  0.379  1.0
  Cu  Cu19  1  0.539  0.500  0.500  1.0
  Cu  Cu20  1  0.146  0.660  0.621  1.0
  Cu  Cu21  1  0.147  0.664  0.874  1.0
  Cu  Cu22  1  0.147  0.664  0.126  1.0
  Cu  Cu23  1  0.146  0.660  0.379  1.0
  O  O24  1  0.888  0.831  0.126  1.0
  O  O25  1  0.886  0.829  0.378  1.0
  O  O26  1  0.888  0.831  0.874  1.0
  O  O27  1  0.886  0.829  0.622  1.0
  O  O28  1  0.611  0.000  0.749  1.0
  O  O29  1  0.600  0.000  0.000  1.0
  O  O30  1  0.594  0.000  0.500  1.0
  O  O31  1  0.611  0.000  0.251  1.0
  O  O32  1  0.888  0.169  0.874  1.0
  O  O33  1  0.886  0.171  0.622  1.0
  O  O34  1  0.888  0.169  0.126  1.0
  O  O35  1  0.886  0.171  0.378  1.0
  O  O36  1  0.114  0.337  0.745  1.0
  O  O37  1  0.116  0.332  0.000  1.0
  O  O38  1  0.114  0.337  0.255  1.0
  O  O39  1  0.086  0.335  0.500  1.0
  O  O40  1  0.436  0.500  0.614  1.0
  O  O41  1  0.407  0.500  0.875  1.0
  O  O42  1  0.407  0.500  0.125  1.0
  O  O43  1  0.436  0.500  0.386  1.0
  O  O44  1  0.114  0.663  0.745  1.0
  O  O45  1  0.116  0.668  0.000  1.0
  O  O46  1  0.114  0.663  0.255  1.0
  O  O47  1  0.086  0.665  0.500  1.0
[/CIF]
.
The compound described by Ca7Cu17O24 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(3), one O(5), and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the second Ca site, Ca(2) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the third Ca site, Ca(3) is bonded to one O(10), one O(9), and four equivalent O(6) atoms to form distorted CaO6 octahedra that share  a cornercorner with one Ca(4)O6 octahedra,  a cornercorner with one Cu(6)O6 octahedra, and edges with two equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the fourth Ca site, Ca(4) is bonded to two equivalent O(10) and four equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(5), one O(8), and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(4), one O(7), and two equivalent O(1) atoms. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one O(2), one O(6), one O(8), and one O(9) atom. In the fifth Cu site, Cu(5) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(6), and one O(7) atom. In the sixth Cu site, Cu(6) is bonded to two equivalent O(9) and four equivalent O(8) atoms to form distorted CuO6 octahedra that share corners with two equivalent Ca(3)O6 octahedra and edges with two equivalent Cu(6)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2), one Cu(1), one Cu(3), and one Cu(5) atom to form distorted OCa2Cu3 square pyramids that share  a cornercorner with one O(2)Ca2Cu3 square pyramid, corners with five equivalent O(1)Ca2Cu3 square pyramids,  a cornercorner with one O(10)Ca2Cu2 tetrahedra,  a cornercorner with one O(3)Ca2Cu2 tetrahedra,  a cornercorner with one O(4)Ca2Cu2 tetrahedra,  an edgeedge with one O(1)Ca2Cu3 square pyramid,  an edgeedge with one O(7)Ca2Cu3 square pyramid,  an edgeedge with one O(3)Ca2Cu2 tetrahedra,  an edgeedge with one O(4)Ca2Cu2 tetrahedra, and  an edgeedge with one O(6)Ca2Cu3 trigonal bipyramid. In the second O site, O(2) is bonded to two equivalent Ca(1), one Cu(1), one Cu(2), and one Cu(4) atom to form distorted OCa2Cu3 square pyramids that share  a cornercorner with one O(1)Ca2Cu3 square pyramid, corners with five equivalent O(2)Ca2Cu3 square pyramids,  a cornercorner with one O(3)Ca2Cu2 tetrahedra,  a cornercorner with one O(5)Ca2Cu2 tetrahedra,  a cornercorner with one O(9)CaCu3 tetrahedra,  an edgeedge with one O(2)Ca2Cu3 square pyramid,  an edgeedge with one O(8)Cu5 square pyramid,  an edgeedge with one O(3)Ca2Cu2 tetrahedra,  an edgeedge with one O(5)Ca2Cu2 tetrahedra, and  an edgeedge with one O(6)Ca2Cu3 trigonal bipyramid. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Cu(1) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(1)Ca2Cu3 square pyramids, corners with two equivalent O(2)Ca2Cu3 square pyramids,  a cornercorner with one O(4)Ca2Cu2 tetrahedra,  a cornercorner with one O(5)Ca2Cu2 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids, edges with two equivalent O(1)Ca2Cu3 square pyramids, and edges with two equivalent O(2)Ca2Cu3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(2) and two equivalent Cu(3) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(7)Ca2Cu3 square pyramids, corners with four equivalent O(1)Ca2Cu3 square pyramids, corners with two equivalent O(3)Ca2Cu2 tetrahedra, and edges with four equivalent O(1)Ca2Cu3 square pyramids. In the fifth O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Cu(2) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(8)Cu5 square pyramids, corners with four equivalent O(2)Ca2Cu3 square pyramids, corners with two equivalent O(3)Ca2Cu2 tetrahedra, and edges with four equivalent O(2)Ca2Cu3 square pyramids. In the sixth O site, O(6) is bonded to two equivalent Ca(3), one Cu(1), one Cu(4), and one Cu(5) atom to form OCa2Cu3 trigonal bipyramids that share  a cornercorner with one O(7)Ca2Cu3 square pyramid,  a cornercorner with one O(8)Cu5 square pyramid,  a cornercorner with one O(10)Ca2Cu2 tetrahedra,  a cornercorner with one O(3)Ca2Cu2 tetrahedra,  a cornercorner with one O(9)CaCu3 tetrahedra, corners with four equivalent O(6)Ca2Cu3 trigonal bipyramids,  an edgeedge with one O(1)Ca2Cu3 square pyramid,  an edgeedge with one O(2)Ca2Cu3 square pyramid,  an edgeedge with one O(10)Ca2Cu2 tetrahedra,  an edgeedge with one O(9)CaCu3 tetrahedra, and  an edgeedge with one O(6)Ca2Cu3 trigonal bipyramid. In the seventh O site, O(7) is bonded to two equivalent Ca(4), one Cu(3), and two equivalent Cu(5) atoms to form distorted OCa2Cu3 square pyramids that share corners with four equivalent O(7)Ca2Cu3 square pyramids,  a cornercorner with one O(4)Ca2Cu2 tetrahedra, corners with two equivalent O(10)Ca2Cu2 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids,  an edgeedge with one O(7)Ca2Cu3 square pyramid, edges with two equivalent O(1)Ca2Cu3 square pyramids, and edges with two equivalent O(10)Ca2Cu2 tetrahedra. In the eighth O site, O(8) is bonded to one Cu(2), two equivalent Cu(4), and two equivalent Cu(6) atoms to form distorted OCu5 square pyramids that share corners with four equivalent O(8)Cu5 square pyramids,  a cornercorner with one O(5)Ca2Cu2 tetrahedra, corners with two equivalent O(9)CaCu3 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids,  an edgeedge with one O(8)Cu5 square pyramid, edges with two equivalent O(2)Ca2Cu3 square pyramids, and edges with two equivalent O(9)CaCu3 tetrahedra. In the ninth O site, O(9) is bonded to one Ca(3), one Cu(6), and two equivalent Cu(4) atoms to form distorted OCaCu3 tetrahedra that share corners with two equivalent O(2)Ca2Cu3 square pyramids, corners with two equivalent O(8)Cu5 square pyramids,  a cornercorner with one O(10)Ca2Cu2 tetrahedra,  a cornercorner with one O(9)CaCu3 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids, edges with two equivalent O(8)Cu5 square pyramids, and edges with two equivalent O(6)Ca2Cu3 trigonal bipyramids. In the tenth O site, O(10) is bonded to one Ca(3), one Ca(4), and two equivalent Cu(5) atoms to form distorted OCa2Cu2 tetrahedra that share corners with two equivalent O(1)Ca2Cu3 square pyramids, corners with two equivalent O(7)Ca2Cu3 square pyramids,  a cornercorner with one O(10)Ca2Cu2 tetrahedra,  a cornercorner with one O(9)CaCu3 tetrahedra, corners with two equivalent O(6)Ca2Cu3 trigonal bipyramids, edges with two equivalent O(7)Ca2Cu3 square pyramids, and edges with two equivalent O(6)Ca2Cu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca7Cu17O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.641
_cell_length_b   9.897
_cell_length_c   16.437
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   592.244
_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
  Ca  Ca0  1  0.351  0.000  0.625  1.0
  Ca  Ca1  1  0.359  0.000  0.874  1.0
  Ca  Ca2  1  0.359  0.000  0.126  1.0
  Ca  Ca3  1  0.351  0.000  0.375  1.0
  Ca  Ca4  1  0.632  0.500  0.747  1.0
  Ca  Ca5  1  0.646  0.500  0.000  1.0
  Ca  Ca6  1  0.632  0.500  0.253  1.0
  Cu  Cu7  1  0.858  0.832  0.252  1.0
  Cu  Cu8  1  0.842  0.832  0.500  1.0
  Cu  Cu9  1  0.857  0.835  0.000  1.0
  Cu  Cu10  1  0.858  0.832  0.748  1.0
  Cu  Cu11  1  0.858  0.168  0.748  1.0
  Cu  Cu12  1  0.857  0.165  0.000  1.0
  Cu  Cu13  1  0.858  0.168  0.252  1.0
  Cu  Cu14  1  0.842  0.168  0.500  1.0
  Cu  Cu15  1  0.146  0.340  0.621  1.0
  Cu  Cu16  1  0.147  0.336  0.874  1.0
  Cu  Cu17  1  0.147  0.336  0.126  1.0
  Cu  Cu18  1  0.146  0.340  0.379  1.0
  Cu  Cu19  1  0.539  0.500  0.500  1.0
  Cu  Cu20  1  0.146  0.660  0.621  1.0
  Cu  Cu21  1  0.147  0.664  0.874  1.0
  Cu  Cu22  1  0.147  0.664  0.126  1.0
  Cu  Cu23  1  0.146  0.660  0.379  1.0
  O  O24  1  0.888  0.831  0.126  1.0
  O  O25  1  0.886  0.829  0.378  1.0
  O  O26  1  0.888  0.831  0.874  1.0
  O  O27  1  0.886  0.829  0.622  1.0
  O  O28  1  0.611  0.000  0.749  1.0
  O  O29  1  0.600  0.000  0.000  1.0
  O  O30  1  0.594  0.000  0.500  1.0
  O  O31  1  0.611  0.000  0.251  1.0
  O  O32  1  0.888  0.169  0.874  1.0
  O  O33  1  0.886  0.171  0.622  1.0
  O  O34  1  0.888  0.169  0.126  1.0
  O  O35  1  0.886  0.171  0.378  1.0
  O  O36  1  0.114  0.337  0.745  1.0
  O  O37  1  0.116  0.332  0.000  1.0
  O  O38  1  0.114  0.337  0.255  1.0
  O  O39  1  0.086  0.335  0.500  1.0
  O  O40  1  0.436  0.500  0.614  1.0
  O  O41  1  0.407  0.500  0.875  1.0
  O  O42  1  0.407  0.500  0.125  1.0
  O  O43  1  0.436  0.500  0.386  1.0
  O  O44  1  0.114  0.663  0.745  1.0
  O  O45  1  0.116  0.668  0.000  1.0
  O  O46  1  0.114  0.663  0.255  1.0
  O  O47  1  0.086  0.665  0.500  1.0
[/CIF]
.