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 in a 5-coordinate geometry to one O(10), one O(13), one O(22), one O(4), and one O(6) atom. In the second Al site, Al(2) is bonded to one O(1), one O(10), one O(2), one O(20), one O(4), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(6)O6 octahedra,  a cornercorner with one Al(4)O4 tetrahedra,  a cornercorner with one Al(7)O5 trigonal bipyramid,  an edgeedge with one Al(3)O6 octahedra, and  an edgeedge with one Al(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the third Al site, Al(3) is bonded to one O(11), one O(14), one O(18), one O(20), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Al(12)O4 tetrahedra, corners with two equivalent Al(7)O5 trigonal bipyramids,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Al(6)O6 octahedra, and  an edgeedge with one Al(7)O5 trigonal bipyramid. In the fourth Al site, Al(4) is bonded to one O(1), one O(13), one O(3), and one O(6) atom to form distorted AlO4 tetrahedra that share  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(16)O4 tetrahedra, and  an edgeedge with one Al(6)O6 octahedra. The corner-sharing octahedral tilt angles are 78°. In the fifth Al site, Al(5) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(8), and one O(9) atom. In the sixth Al site, Al(6) is bonded to one O(1), one O(13), one O(18), one O(2), one O(4), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Al(7)O5 trigonal bipyramid,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, and  an edgeedge with one Al(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the seventh Al site, Al(7) is bonded to one O(14), one O(18), one O(20), one O(7), and one O(8) atom to form distorted AlO5 trigonal bipyramids that share  a cornercorner with one Al(11)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one Al(12)O4 tetrahedra, and  an edgeedge with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-74°. In the eighth Al site, Al(8) is bonded to one O(12), one O(19), one O(21), one O(23), and one O(24) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Al(16)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra,  a cornercorner with one Al(14)O5 trigonal bipyramid,  an edgeedge with one Al(11)O6 octahedra, and  an edgeedge with one Al(14)O5 trigonal bipyramid. In the ninth Al site, Al(9) is bonded in a 4-coordinate geometry to one O(11), one O(17), one O(24), and one O(5) atom. In the tenth Al site, Al(10) is bonded in a 5-coordinate geometry to one O(14), one O(18), one O(20), one O(5), and one O(8) atom. In the eleventh Al site, Al(11) is bonded to one O(16), one O(17), one O(23), one O(24), one O(5), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Al(12)O4 tetrahedra,  a cornercorner with one Al(13)O4 tetrahedra,  a cornercorner with one Al(14)O5 trigonal bipyramid,  a cornercorner with one Al(7)O5 trigonal bipyramid,  an edgeedge with one Al(12)O4 tetrahedra, and  an edgeedge with one Al(8)O5 trigonal bipyramid. In the twelfth Al site, Al(12) is bonded to one O(11), one O(16), one O(17), and one O(7) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(11)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(14)O5 trigonal bipyramid,  a cornercorner with one Al(7)O5 trigonal bipyramid, and  an edgeedge with one Al(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-70°. In the thirteenth Al site, Al(13) is bonded to one O(15), one O(21), one O(22), and one O(23) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(11)O6 octahedra, corners with two equivalent Al(16)O4 tetrahedra, corners with two equivalent Al(14)O5 trigonal bipyramids, and corners with two equivalent Al(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. In the fourteenth Al site, Al(14) is bonded to one O(12), one O(15), one O(16), one O(19), and one O(21) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Al(11)O6 octahedra,  a cornercorner with one Al(12)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra, corners with two equivalent Al(16)O4 tetrahedra,  a cornercorner with one Al(8)O5 trigonal bipyramid, and  an edgeedge with one Al(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. In the fifteenth Al site, Al(15) is bonded in a distorted see-saw-like geometry to one O(10), one O(12), one O(3), and one O(6) atom. In the sixteenth Al site, Al(16) is bonded to one O(15), one O(19), one O(22), and one O(3) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(4)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra,  a cornercorner with one Al(8)O5 trigonal bipyramid, and corners with two equivalent Al(14)O5 trigonal bipyramids. 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(2), one Al(4), one Al(5), and one Al(6) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Al(2), one Al(5), and one Al(6) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Al(15), one Al(16), and one Al(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(2), one Al(5), and one Al(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Al(10), one Al(11), and one Al(9) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Al(1), one Al(15), and one Al(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Al(11), one Al(12), and one Al(7) atom. In the eighth O site, O(8) is bonded in a trigonal pyramidal geometry to one Al(10), one Al(3), one Al(5), and one Al(7) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Al(2), one Al(3), one Al(5), and one Al(6) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(15), and one Al(2) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Al(12), one Al(3), and one Al(9) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Al(14), one Al(15), and one Al(8) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Al(1), one Al(4), and one Al(6) atom. In the fourteenth O site, O(14) is bonded in a T-shaped geometry to one Al(10), one Al(3), and one Al(7) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Al(13), one Al(14), and one Al(16) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Al(11), one Al(12), and one Al(14) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Al(11), one Al(12), and one Al(9) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Al(10), one Al(3), one Al(6), and one Al(7) atom. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Al(14), one Al(16), and one Al(8) atom. In the twentieth O site, O(20) is bonded in a see-saw-like geometry to one Al(10), one Al(2), one Al(3), and one Al(7) atom. In the twenty-first O site, O(21) is bonded in a trigonal non-coplanar geometry to one Al(13), one Al(14), and one Al(8) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(13), and one Al(16) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Al(11), one Al(13), and one Al(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Al(11), one Al(8), and one Al(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   6.134
_cell_length_c   18.732
_cell_angle_alpha   95.706
_cell_angle_beta   121.699
_cell_angle_gamma   120.022
_symmetry_Int_Tables_number   1
_cell_volume   412.259
_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  0.017  0.029  0.907  1.0
  Al  Al1  1  0.252  0.488  0.733  1.0
  Al  Al2  1  0.994  0.053  0.573  1.0
  Al  Al3  1  0.489  0.019  0.879  1.0
  Al  Al4  1  0.911  0.946  0.716  1.0
  Al  Al5  1  0.527  0.058  0.738  1.0
  Al  Al6  1  0.659  0.484  0.558  1.0
  Al  Al7  1  0.006  0.953  0.182  1.0
  Al  Al8  1  0.616  0.532  0.380  1.0
  Al  Al9  1  0.400  0.958  0.551  1.0
  Al  Al10  1  0.114  0.989  0.345  1.0
  Al  Al11  1  0.794  0.084  0.392  1.0
  Al  Al12  1  0.464  0.363  0.151  1.0
  Al  Al13  1  0.341  0.798  0.158  1.0
  Al  Al14  1  0.545  0.597  0.948  1.0
  Al  Al15  1  0.641  0.100  0.061  1.0
  O  O16  1  0.156  0.796  0.750  1.0
  O  O17  1  0.898  0.240  0.737  1.0
  O  O18  1  0.442  0.848  0.948  1.0
  O  O19  1  0.624  0.795  0.746  1.0
  O  O20  1  0.077  0.782  0.419  1.0
  O  O21  1  0.356  0.216  0.896  1.0
  O  O22  1  0.257  0.299  0.434  1.0
  O  O23  1  0.622  0.785  0.585  1.0
  O  O24  1  0.317  0.224  0.720  1.0
  O  O25  1  0.637  0.693  0.873  1.0
  O  O26  1  0.680  0.841  0.440  1.0
  O  O27  1  0.868  0.701  0.069  1.0
  O  O28  1  0.869  0.233  0.886  1.0
  O  O29  1  0.405  0.261  0.587  1.0
  O  O30  1  0.100  0.382  0.109  1.0
  O  O31  1  0.620  0.851  0.280  1.0
  O  O32  1  0.629  0.247  0.407  1.0
  O  O33  1  0.108  0.798  0.591  1.0
  O  O34  1  0.549  0.859  0.105  1.0
  O  O35  1  0.869  0.281  0.592  1.0
  O  O36  1  0.446  0.151  0.207  1.0
  O  O37  1  0.347  0.174  0.040  1.0
  O  O38  1  0.916  0.708  0.230  1.0
  O  O39  1  0.162  0.244  0.274  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 in a 5-coordinate geometry to one O(10), one O(13), one O(22), one O(4), and one O(6) atom. In the second Al site, Al(2) is bonded to one O(1), one O(10), one O(2), one O(20), one O(4), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(6)O6 octahedra,  a cornercorner with one Al(4)O4 tetrahedra,  a cornercorner with one Al(7)O5 trigonal bipyramid,  an edgeedge with one Al(3)O6 octahedra, and  an edgeedge with one Al(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the third Al site, Al(3) is bonded to one O(11), one O(14), one O(18), one O(20), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share  a cornercorner with one Al(12)O4 tetrahedra, corners with two equivalent Al(7)O5 trigonal bipyramids,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Al(6)O6 octahedra, and  an edgeedge with one Al(7)O5 trigonal bipyramid. In the fourth Al site, Al(4) is bonded to one O(1), one O(13), one O(3), and one O(6) atom to form distorted AlO4 tetrahedra that share  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(16)O4 tetrahedra, and  an edgeedge with one Al(6)O6 octahedra. The corner-sharing octahedral tilt angles are 78°. In the fifth Al site, Al(5) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(8), and one O(9) atom. In the sixth Al site, Al(6) is bonded to one O(1), one O(13), one O(18), one O(2), one O(4), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Al(7)O5 trigonal bipyramid,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, and  an edgeedge with one Al(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the seventh Al site, Al(7) is bonded to one O(14), one O(18), one O(20), one O(7), and one O(8) atom to form distorted AlO5 trigonal bipyramids that share  a cornercorner with one Al(11)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(6)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one Al(12)O4 tetrahedra, and  an edgeedge with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-74°. In the eighth Al site, Al(8) is bonded to one O(12), one O(19), one O(21), one O(23), and one O(24) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Al(16)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra,  a cornercorner with one Al(14)O5 trigonal bipyramid,  an edgeedge with one Al(11)O6 octahedra, and  an edgeedge with one Al(14)O5 trigonal bipyramid. In the ninth Al site, Al(9) is bonded in a 4-coordinate geometry to one O(11), one O(17), one O(24), and one O(5) atom. In the tenth Al site, Al(10) is bonded in a 5-coordinate geometry to one O(14), one O(18), one O(20), one O(5), and one O(8) atom. In the eleventh Al site, Al(11) is bonded to one O(16), one O(17), one O(23), one O(24), one O(5), and one O(7) atom to form distorted AlO6 octahedra that share  a cornercorner with one Al(12)O4 tetrahedra,  a cornercorner with one Al(13)O4 tetrahedra,  a cornercorner with one Al(14)O5 trigonal bipyramid,  a cornercorner with one Al(7)O5 trigonal bipyramid,  an edgeedge with one Al(12)O4 tetrahedra, and  an edgeedge with one Al(8)O5 trigonal bipyramid. In the twelfth Al site, Al(12) is bonded to one O(11), one O(16), one O(17), and one O(7) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(11)O6 octahedra,  a cornercorner with one Al(3)O6 octahedra,  a cornercorner with one Al(14)O5 trigonal bipyramid,  a cornercorner with one Al(7)O5 trigonal bipyramid, and  an edgeedge with one Al(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-70°. In the thirteenth Al site, Al(13) is bonded to one O(15), one O(21), one O(22), and one O(23) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(11)O6 octahedra, corners with two equivalent Al(16)O4 tetrahedra, corners with two equivalent Al(14)O5 trigonal bipyramids, and corners with two equivalent Al(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. In the fourteenth Al site, Al(14) is bonded to one O(12), one O(15), one O(16), one O(19), and one O(21) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Al(11)O6 octahedra,  a cornercorner with one Al(12)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra, corners with two equivalent Al(16)O4 tetrahedra,  a cornercorner with one Al(8)O5 trigonal bipyramid, and  an edgeedge with one Al(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. In the fifteenth Al site, Al(15) is bonded in a distorted see-saw-like geometry to one O(10), one O(12), one O(3), and one O(6) atom. In the sixteenth Al site, Al(16) is bonded to one O(15), one O(19), one O(22), and one O(3) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(4)O4 tetrahedra, corners with two equivalent Al(13)O4 tetrahedra,  a cornercorner with one Al(8)O5 trigonal bipyramid, and corners with two equivalent Al(14)O5 trigonal bipyramids. 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(2), one Al(4), one Al(5), and one Al(6) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Al(2), one Al(5), and one Al(6) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Al(15), one Al(16), and one Al(4) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(2), one Al(5), and one Al(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Al(10), one Al(11), and one Al(9) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Al(1), one Al(15), and one Al(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Al(11), one Al(12), and one Al(7) atom. In the eighth O site, O(8) is bonded in a trigonal pyramidal geometry to one Al(10), one Al(3), one Al(5), and one Al(7) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Al(2), one Al(3), one Al(5), and one Al(6) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(15), and one Al(2) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Al(12), one Al(3), and one Al(9) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Al(14), one Al(15), and one Al(8) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Al(1), one Al(4), and one Al(6) atom. In the fourteenth O site, O(14) is bonded in a T-shaped geometry to one Al(10), one Al(3), and one Al(7) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Al(13), one Al(14), and one Al(16) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Al(11), one Al(12), and one Al(14) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Al(11), one Al(12), and one Al(9) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Al(10), one Al(3), one Al(6), and one Al(7) atom. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Al(14), one Al(16), and one Al(8) atom. In the twentieth O site, O(20) is bonded in a see-saw-like geometry to one Al(10), one Al(2), one Al(3), and one Al(7) atom. In the twenty-first O site, O(21) is bonded in a trigonal non-coplanar geometry to one Al(13), one Al(14), and one Al(8) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(13), and one Al(16) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Al(11), one Al(13), and one Al(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Al(11), one Al(8), and one Al(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   6.134
_cell_length_c   18.732
_cell_angle_alpha   95.706
_cell_angle_beta   121.699
_cell_angle_gamma   120.022
_symmetry_Int_Tables_number   1
_cell_volume   412.259
_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  0.017  0.029  0.907  1.0
  Al  Al1  1  0.252  0.488  0.733  1.0
  Al  Al2  1  0.994  0.053  0.573  1.0
  Al  Al3  1  0.489  0.019  0.879  1.0
  Al  Al4  1  0.911  0.946  0.716  1.0
  Al  Al5  1  0.527  0.058  0.738  1.0
  Al  Al6  1  0.659  0.484  0.558  1.0
  Al  Al7  1  0.006  0.953  0.182  1.0
  Al  Al8  1  0.616  0.532  0.380  1.0
  Al  Al9  1  0.400  0.958  0.551  1.0
  Al  Al10  1  0.114  0.989  0.345  1.0
  Al  Al11  1  0.794  0.084  0.392  1.0
  Al  Al12  1  0.464  0.363  0.151  1.0
  Al  Al13  1  0.341  0.798  0.158  1.0
  Al  Al14  1  0.545  0.597  0.948  1.0
  Al  Al15  1  0.641  0.100  0.061  1.0
  O  O16  1  0.156  0.796  0.750  1.0
  O  O17  1  0.898  0.240  0.737  1.0
  O  O18  1  0.442  0.848  0.948  1.0
  O  O19  1  0.624  0.795  0.746  1.0
  O  O20  1  0.077  0.782  0.419  1.0
  O  O21  1  0.356  0.216  0.896  1.0
  O  O22  1  0.257  0.299  0.434  1.0
  O  O23  1  0.622  0.785  0.585  1.0
  O  O24  1  0.317  0.224  0.720  1.0
  O  O25  1  0.637  0.693  0.873  1.0
  O  O26  1  0.680  0.841  0.440  1.0
  O  O27  1  0.868  0.701  0.069  1.0
  O  O28  1  0.869  0.233  0.886  1.0
  O  O29  1  0.405  0.261  0.587  1.0
  O  O30  1  0.100  0.382  0.109  1.0
  O  O31  1  0.620  0.851  0.280  1.0
  O  O32  1  0.629  0.247  0.407  1.0
  O  O33  1  0.108  0.798  0.591  1.0
  O  O34  1  0.549  0.859  0.105  1.0
  O  O35  1  0.869  0.281  0.592  1.0
  O  O36  1  0.446  0.151  0.207  1.0
  O  O37  1  0.347  0.174  0.040  1.0
  O  O38  1  0.916  0.708  0.230  1.0
  O  O39  1  0.162  0.244  0.274  1.0
[/CIF]
.