The material structure described by Al2O3 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(21), and one O(3) atom to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the second Al site, Al(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form AlO6 octahedra that share corners with three equivalent Al(10)O6 octahedra, corners with two equivalent Al(1)O4 tetrahedra,  a cornercorner with one Al(15)O4 trigonal pyramid,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the third Al site, Al(3) is bonded to one O(12), one O(18), one O(2), one O(6), one O(8), and one O(9) atom to form edge-sharing AlO6 octahedra. In the fourth Al site, Al(4) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O4 tetrahedra,  a cornercorner with one Al(15)O4 trigonal pyramid,  an edgeedge with one Al(10)O6 octahedra,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. In the fifth Al site, Al(5) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O4 tetrahedra,  a cornercorner with one Al(15)O4 trigonal pyramid,  an edgeedge with one Al(10)O6 octahedra,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(13), one O(15), one O(19), and one O(7) atom to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the seventh Al site, Al(7) is bonded to one O(11), one O(14), one O(16), one O(18), one O(7), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Al(6)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra,  an edgeedge with one Al(10)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra,  an edgeedge with one Al(8)O6 octahedra, and edges with two equivalent Al(11)O6 octahedra. In the eighth Al site, Al(8) is bonded to one O(13), one O(14), one O(15), one O(16), one O(19), and one O(20) atom to form AlO6 octahedra that share corners with three equivalent Al(13)O4 tetrahedra, corners with three equivalent Al(6)O4 tetrahedra,  an edgeedge with one Al(11)O6 octahedra,  an edgeedge with one Al(12)O6 octahedra,  an edgeedge with one Al(14)O6 octahedra, and  an edgeedge with one Al(7)O6 octahedra. In the ninth Al site, Al(9) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(18), one O(2), one O(5), and one O(6) atom. In the tenth Al site, Al(10) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the eleventh Al site, Al(11) is bonded to one O(11), one O(14), one O(18), one O(20), one O(6), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Al(6)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra,  an edgeedge with one Al(10)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra,  an edgeedge with one Al(8)O6 octahedra, and edges with two equivalent Al(7)O6 octahedra. In the twelfth Al site, Al(12) is bonded to one O(15), one O(17), one O(19), one O(21), one O(22), and one O(23) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(13)O4 tetrahedra, corners with two equivalent Al(6)O4 tetrahedra, corners with two equivalent Al(15)O4 trigonal pyramids,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(8)O6 octahedra, and edges with two equivalent Al(14)O6 octahedra. In the thirteenth Al site, Al(13) is bonded to one O(14), one O(16), one O(20), and one O(23) atom to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the fourteenth Al site, Al(14) is bonded to one O(13), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(13)O4 tetrahedra, corners with two equivalent Al(6)O4 tetrahedra, corners with two equivalent Al(15)O4 trigonal pyramids,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(8)O6 octahedra, and edges with two equivalent Al(12)O6 octahedra. In the fifteenth Al site, Al(15) is bonded to one O(17), one O(22), one O(24), and one O(4) atom to form corner-sharing AlO4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 40-67°. In the sixteenth Al site, Al(16) is bonded to one O(1), one O(10), one O(17), one O(22), one O(24), and one O(3) atom to form AlO6 octahedra that share corners with three equivalent Al(1)O4 tetrahedra, corners with three equivalent Al(15)O4 trigonal pyramids,  an edgeedge with one Al(12)O6 octahedra,  an edgeedge with one Al(14)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, and  an edgeedge with one Al(5)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(16), one Al(2), and one Al(5) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Al(3), one Al(4), one Al(5), and one Al(9) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(16), one Al(2), and one Al(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Al(15), one Al(2), one Al(4), and one Al(5) atom. In the fifth O site, O(5) is bonded to one Al(10), one Al(2), one Al(4), one Al(5), and one Al(9) atom to form edge-sharing OAl5 square pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Al(10), one Al(11), one Al(3), and one Al(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Al(11), one Al(6), and one Al(7) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Al(10), one Al(2), one Al(3), and one Al(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Al(10), one Al(3), and one Al(7) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Al(1), one Al(16), one Al(4), and one Al(5) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Al(10), one Al(11), one Al(7), and one Al(9) atom. In the twelfth O site, O(12) is bonded to one Al(10), one Al(2), one Al(3), one Al(5), and one Al(9) atom to form distorted edge-sharing OAl5 square pyramids. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Al(14), one Al(6), and one Al(8) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal pyramidal geometry to one Al(11), one Al(13), one Al(7), and one Al(8) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Al(12), one Al(6), and one Al(8) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Al(13), one Al(7), and one Al(8) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Al(12), one Al(14), one Al(15), and one Al(16) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Al(11), one Al(3), one Al(7), and one Al(9) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Al(12), one Al(14), one Al(6), and one Al(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Al(11), one Al(13), and one Al(8) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Al(1), one Al(12), and one Al(14) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Al(12), one Al(15), and one Al(16) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Al(12), one Al(13), and one Al(14) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Al(14), one Al(15), and one Al(16) atom. is represented by the CIF card [CIF]
data_Al2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.655
_cell_length_b   5.658
_cell_length_c   13.642
_cell_angle_alpha   92.171
_cell_angle_beta   89.354
_cell_angle_gamma   119.645
_symmetry_Int_Tables_number   1
_cell_volume   379.059
_cell_formula_units_Z   8
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
  Al  Al0  1  0.817  0.154  0.962  1.0
  Al  Al1  1  0.313  0.137  0.834  1.0
  Al  Al2  1  0.123  0.792  0.660  1.0
  Al  Al3  1  0.304  0.642  0.839  1.0
  Al  Al4  1  0.815  0.631  0.834  1.0
  Al  Al5  1  0.654  0.844  0.287  1.0
  Al  Al6  1  0.942  0.940  0.490  1.0
  Al  Al7  1  0.316  0.164  0.334  1.0
  Al  Al8  1  0.145  0.321  0.644  1.0
  Al  Al9  1  0.642  0.818  0.667  1.0
  Al  Al10  1  0.499  0.023  0.495  1.0
  Al  Al11  1  0.666  0.328  0.173  1.0
  Al  Al12  1  0.979  0.465  0.380  1.0
  Al  Al13  1  0.134  0.324  0.172  1.0
  Al  Al14  1  0.146  0.822  0.063  1.0
  Al  Al15  1  0.492  0.507  0.014  1.0
  O  O16  1  0.636  0.322  0.911  1.0
  O  O17  1  0.003  0.497  0.752  1.0
  O  O18  1  0.166  0.321  0.913  1.0
  O  O19  1  0.142  0.815  0.914  1.0
  O  O20  1  0.469  0.482  0.758  1.0
  O  O21  1  0.318  0.657  0.597  1.0
  O  O22  1  0.636  0.836  0.420  1.0
  O  O23  1  0.446  0.944  0.758  1.0
  O  O24  1  0.816  0.680  0.591  1.0
  O  O25  1  0.636  0.792  0.916  1.0
  O  O26  1  0.803  0.119  0.590  1.0
  O  O27  1  0.979  0.954  0.756  1.0
  O  O28  1  0.005  0.020  0.250  1.0
  O  O29  1  0.158  0.828  0.422  1.0
  O  O30  1  0.488  0.024  0.249  1.0
  O  O31  1  0.128  0.274  0.423  1.0
  O  O32  1  0.331  0.184  0.084  1.0
  O  O33  1  0.278  0.108  0.589  1.0
  O  O34  1  0.473  0.479  0.248  1.0
  O  O35  1  0.631  0.309  0.419  1.0
  O  O36  1  0.824  0.172  0.088  1.0
  O  O37  1  0.797  0.627  0.084  1.0
  O  O38  1  0.978  0.480  0.249  1.0
  O  O39  1  0.302  0.629  0.082  1.0
[/CIF]
.
The material structure described by Al2O3 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(21), and one O(3) atom to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the second Al site, Al(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form AlO6 octahedra that share corners with three equivalent Al(10)O6 octahedra, corners with two equivalent Al(1)O4 tetrahedra,  a cornercorner with one Al(15)O4 trigonal pyramid,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Al(4)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the third Al site, Al(3) is bonded to one O(12), one O(18), one O(2), one O(6), one O(8), and one O(9) atom to form edge-sharing AlO6 octahedra. In the fourth Al site, Al(4) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O4 tetrahedra,  a cornercorner with one Al(15)O4 trigonal pyramid,  an edgeedge with one Al(10)O6 octahedra,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(5)O6 octahedra. In the fifth Al site, Al(5) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O4 tetrahedra,  a cornercorner with one Al(15)O4 trigonal pyramid,  an edgeedge with one Al(10)O6 octahedra,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and edges with two equivalent Al(4)O6 octahedra. In the sixth Al site, Al(6) is bonded to one O(13), one O(15), one O(19), and one O(7) atom to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the seventh Al site, Al(7) is bonded to one O(11), one O(14), one O(16), one O(18), one O(7), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Al(6)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra,  an edgeedge with one Al(10)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra,  an edgeedge with one Al(8)O6 octahedra, and edges with two equivalent Al(11)O6 octahedra. In the eighth Al site, Al(8) is bonded to one O(13), one O(14), one O(15), one O(16), one O(19), and one O(20) atom to form AlO6 octahedra that share corners with three equivalent Al(13)O4 tetrahedra, corners with three equivalent Al(6)O4 tetrahedra,  an edgeedge with one Al(11)O6 octahedra,  an edgeedge with one Al(12)O6 octahedra,  an edgeedge with one Al(14)O6 octahedra, and  an edgeedge with one Al(7)O6 octahedra. In the ninth Al site, Al(9) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(18), one O(2), one O(5), and one O(6) atom. In the tenth Al site, Al(10) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the eleventh Al site, Al(11) is bonded to one O(11), one O(14), one O(18), one O(20), one O(6), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Al(6)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra,  an edgeedge with one Al(10)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra,  an edgeedge with one Al(8)O6 octahedra, and edges with two equivalent Al(7)O6 octahedra. In the twelfth Al site, Al(12) is bonded to one O(15), one O(17), one O(19), one O(21), one O(22), and one O(23) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(13)O4 tetrahedra, corners with two equivalent Al(6)O4 tetrahedra, corners with two equivalent Al(15)O4 trigonal pyramids,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(8)O6 octahedra, and edges with two equivalent Al(14)O6 octahedra. In the thirteenth Al site, Al(13) is bonded to one O(14), one O(16), one O(20), and one O(23) atom to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the fourteenth Al site, Al(14) is bonded to one O(13), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form AlO6 octahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(13)O4 tetrahedra, corners with two equivalent Al(6)O4 tetrahedra, corners with two equivalent Al(15)O4 trigonal pyramids,  an edgeedge with one Al(16)O6 octahedra,  an edgeedge with one Al(8)O6 octahedra, and edges with two equivalent Al(12)O6 octahedra. In the fifteenth Al site, Al(15) is bonded to one O(17), one O(22), one O(24), and one O(4) atom to form corner-sharing AlO4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 40-67°. In the sixteenth Al site, Al(16) is bonded to one O(1), one O(10), one O(17), one O(22), one O(24), and one O(3) atom to form AlO6 octahedra that share corners with three equivalent Al(1)O4 tetrahedra, corners with three equivalent Al(15)O4 trigonal pyramids,  an edgeedge with one Al(12)O6 octahedra,  an edgeedge with one Al(14)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Al(4)O6 octahedra, and  an edgeedge with one Al(5)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(16), one Al(2), and one Al(5) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Al(3), one Al(4), one Al(5), and one Al(9) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(16), one Al(2), and one Al(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Al(15), one Al(2), one Al(4), and one Al(5) atom. In the fifth O site, O(5) is bonded to one Al(10), one Al(2), one Al(4), one Al(5), and one Al(9) atom to form edge-sharing OAl5 square pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Al(10), one Al(11), one Al(3), and one Al(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Al(11), one Al(6), and one Al(7) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Al(10), one Al(2), one Al(3), and one Al(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Al(10), one Al(3), and one Al(7) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Al(1), one Al(16), one Al(4), and one Al(5) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Al(10), one Al(11), one Al(7), and one Al(9) atom. In the twelfth O site, O(12) is bonded to one Al(10), one Al(2), one Al(3), one Al(5), and one Al(9) atom to form distorted edge-sharing OAl5 square pyramids. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Al(14), one Al(6), and one Al(8) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal pyramidal geometry to one Al(11), one Al(13), one Al(7), and one Al(8) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Al(12), one Al(6), and one Al(8) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Al(13), one Al(7), and one Al(8) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Al(12), one Al(14), one Al(15), and one Al(16) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Al(11), one Al(3), one Al(7), and one Al(9) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Al(12), one Al(14), one Al(6), and one Al(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Al(11), one Al(13), and one Al(8) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Al(1), one Al(12), and one Al(14) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Al(12), one Al(15), and one Al(16) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Al(12), one Al(13), and one Al(14) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Al(14), one Al(15), and one Al(16) atom. is represented by the CIF card [CIF]
data_Al2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.655
_cell_length_b   5.658
_cell_length_c   13.642
_cell_angle_alpha   92.171
_cell_angle_beta   89.354
_cell_angle_gamma   119.645
_symmetry_Int_Tables_number   1
_cell_volume   379.059
_cell_formula_units_Z   8
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
  Al  Al0  1  0.817  0.154  0.962  1.0
  Al  Al1  1  0.313  0.137  0.834  1.0
  Al  Al2  1  0.123  0.792  0.660  1.0
  Al  Al3  1  0.304  0.642  0.839  1.0
  Al  Al4  1  0.815  0.631  0.834  1.0
  Al  Al5  1  0.654  0.844  0.287  1.0
  Al  Al6  1  0.942  0.940  0.490  1.0
  Al  Al7  1  0.316  0.164  0.334  1.0
  Al  Al8  1  0.145  0.321  0.644  1.0
  Al  Al9  1  0.642  0.818  0.667  1.0
  Al  Al10  1  0.499  0.023  0.495  1.0
  Al  Al11  1  0.666  0.328  0.173  1.0
  Al  Al12  1  0.979  0.465  0.380  1.0
  Al  Al13  1  0.134  0.324  0.172  1.0
  Al  Al14  1  0.146  0.822  0.063  1.0
  Al  Al15  1  0.492  0.507  0.014  1.0
  O  O16  1  0.636  0.322  0.911  1.0
  O  O17  1  0.003  0.497  0.752  1.0
  O  O18  1  0.166  0.321  0.913  1.0
  O  O19  1  0.142  0.815  0.914  1.0
  O  O20  1  0.469  0.482  0.758  1.0
  O  O21  1  0.318  0.657  0.597  1.0
  O  O22  1  0.636  0.836  0.420  1.0
  O  O23  1  0.446  0.944  0.758  1.0
  O  O24  1  0.816  0.680  0.591  1.0
  O  O25  1  0.636  0.792  0.916  1.0
  O  O26  1  0.803  0.119  0.590  1.0
  O  O27  1  0.979  0.954  0.756  1.0
  O  O28  1  0.005  0.020  0.250  1.0
  O  O29  1  0.158  0.828  0.422  1.0
  O  O30  1  0.488  0.024  0.249  1.0
  O  O31  1  0.128  0.274  0.423  1.0
  O  O32  1  0.331  0.184  0.084  1.0
  O  O33  1  0.278  0.108  0.589  1.0
  O  O34  1  0.473  0.479  0.248  1.0
  O  O35  1  0.631  0.309  0.419  1.0
  O  O36  1  0.824  0.172  0.088  1.0
  O  O37  1  0.797  0.627  0.084  1.0
  O  O38  1  0.978  0.480  0.249  1.0
  O  O39  1  0.302  0.629  0.082  1.0
[/CIF]
.