data_Al2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   8.32
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2O3
_chemical_formula_sum   'Al16 O24'
_cell_volume   359.87
_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  0.89  0.49  0.04  1.0
  Al  Al1  1  0.31  0.98  0.04  1.0
  Al  Al2  1  0.29  0.27  0.74  1.0
  Al  Al3  1  0.86  0.89  0.74  1.0
  Al  Al4  1  0.95  0.44  0.53  1.0
  Al  Al5  1  0.52  0.03  0.53  1.0
  Al  Al6  1  0.59  0.41  0.42  1.0
  Al  Al7  1  0.01  0.06  0.42  1.0
  Al  Al8  1  0.54  0.33  0.5  1.0
  Al  Al9  1  0.96  0.83  0.5  1.0
  Al  Al10  1  0.98  0.42  0.21  1.0
  Al  Al11  1  0.56  0.05  0.21  1.0
  Al  Al12  1  0.32  0.28  0.99  1.0
  Al  Al13  1  0.9  0.87  0.99  1.0
  Al  Al14  1  0.84  0.25  0.88  1.0
  Al  Al15  1  0.26  0.91  0.88  1.0
  O  O16  1  0.52  0.61  0.11  1.0
  O  O17  1  0.09  0.86  0.11  1.0
  O  O18  1  0.74  0.26  0.16  1.0
  O  O19  1  0.32  0.21  0.16  1.0
  O  O20  1  0.1  0.4  0.21  1.0
  O  O21  1  0.52  0.76  0.21  1.0
  O  O22  1  0.76  0.56  0.3  1.0
  O  O23  1  0.18  0.91  0.3  1.0
  O  O24  1  0.19  0.34  0.52  1.0
  O  O25  1  0.77  0.82  0.52  1.0
  O  O26  1  0.19  0.16  0.57  1.0
  O  O27  1  0.76  0.31  0.57  1.0
  O  O28  1  0.75  0.46  0.58  1.0
  O  O29  1  0.33  0.7  0.58  1.0
  O  O30  1  0.53  0.1  0.63  1.0
  O  O31  1  0.11  0.06  0.63  1.0
  O  O32  1  0.33  0.56  0.68  1.0
  O  O33  1  0.75  0.92  0.68  1.0
  O  O34  1  0.66  0.4  0.77  1.0
  O  O35  1  0.09  0.76  0.77  1.0
  O  O36  1  0.08  0.5  0.99  1.0
  O  O37  1  0.66  0.97  0.99  1.0
  O  O38  1  0.08  0.0  0.03  1.0
  O  O39  1  0.66  0.15  0.03  1.0

data_Al2O3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.85
_cell_length_b   8.32
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2O3
_chemical_formula_sum   'Al16 O24'
_cell_volume   359.87
_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  0.01  0.06  0.42  1.0
  Al  Al1  1  0.26  0.91  0.88  1.0
  Al  Al2  1  0.29  0.27  0.74  1.0
  Al  Al3  1  0.31  0.98  0.04  1.0
  Al  Al4  1  0.32  0.28  0.99  1.0
  Al  Al5  1  0.52  0.03  0.53  1.0
  Al  Al6  1  0.54  0.33  0.5  1.0
  Al  Al7  1  0.56  0.05  0.21  1.0
  Al  Al8  1  0.59  0.41  0.42  1.0
  Al  Al9  1  0.84  0.25  0.88  1.0
  Al  Al10  1  0.86  0.89  0.74  1.0
  Al  Al11  1  0.89  0.49  0.04  1.0
  Al  Al12  1  0.9  0.87  0.99  1.0
  Al  Al13  1  0.95  0.44  0.53  1.0
  Al  Al14  1  0.96  0.83  0.5  1.0
  Al  Al15  1  0.98  0.42  0.21  1.0
  O  O16  1  0.08  0.5  0.99  1.0
  O  O17  1  0.08  0.0  0.03  1.0
  O  O18  1  0.09  0.76  0.77  1.0
  O  O19  1  0.09  0.86  0.11  1.0
  O  O20  1  0.1  0.4  0.21  1.0
  O  O21  1  0.11  0.06  0.63  1.0
  O  O22  1  0.18  0.91  0.3  1.0
  O  O23  1  0.19  0.16  0.57  1.0
  O  O24  1  0.19  0.34  0.52  1.0
  O  O25  1  0.32  0.21  0.16  1.0
  O  O26  1  0.33  0.56  0.68  1.0
  O  O27  1  0.33  0.7  0.58  1.0
  O  O28  1  0.52  0.61  0.11  1.0
  O  O29  1  0.52  0.76  0.21  1.0
  O  O30  1  0.53  0.1  0.63  1.0
  O  O31  1  0.66  0.97  0.99  1.0
  O  O32  1  0.66  0.15  0.03  1.0
  O  O33  1  0.66  0.4  0.77  1.0
  O  O34  1  0.74  0.26  0.16  1.0
  O  O35  1  0.75  0.92  0.68  1.0
  O  O36  1  0.75  0.46  0.58  1.0
  O  O37  1  0.76  0.56  0.3  1.0
  O  O38  1  0.76  0.31  0.57  1.0
  O  O39  1  0.77  0.82  0.52  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O O O O O O O O O O
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 distorted single-bond geometry to one O(1), one O(21), and one O(3) atom. The Al(1)-O(1) bond length is 2.18 Å. The Al(1)-O(21) bond length is 1.05 Å. The Al(1)-O(3) bond length is 2.31 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one O(2), one O(22), and one O(23) atom. The Al(2)-O(2) bond length is 1.62 Å. The Al(2)-O(22) bond length is 1.75 Å. The Al(2)-O(23) bond length is 1.11 Å. In the third Al site, Al(3) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(16), one O(17), one O(19), and one O(9) atom. The Al(3)-O(11) bond length is 1.84 Å. The Al(3)-O(15) bond length is 2.06 Å. The Al(3)-O(16) bond length is 2.19 Å. The Al(3)-O(17) bond length is 2.49 Å. The Al(3)-O(19) bond length is 2.16 Å. The Al(3)-O(9) bond length is 2.11 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one O(16), one O(18), and one O(20) atom. The Al(4)-O(16) bond length is 2.06 Å. The Al(4)-O(18) bond length is 0.81 Å. The Al(4)-O(20) bond length is 1.59 Å. In the fifth Al site, Al(5) is bonded in a 3-coordinate geometry to one O(12), one O(13), one O(17), and one O(9) atom. The Al(5)-O(12) bond length is 1.45 Å. The Al(5)-O(13) bond length is 1.05 Å. The Al(5)-O(17) bond length is 2.49 Å. The Al(5)-O(9) bond length is 1.43 Å. In the sixth Al site, Al(6) is bonded in a single-bond geometry to one O(15) and one O(16) atom. The Al(6)-O(15) bond length is 1.08 Å. The Al(6)-O(16) bond length is 2.23 Å. In the seventh Al site, Al(7) is bonded in a 3-coordinate geometry to one Al(9), one O(13), and one O(7) atom. The Al(7)-Al(9) bond length is 1.03 Å. The Al(7)-O(13) bond length is 1.68 Å. The Al(7)-O(7) bond length is 1.84 Å. In the eighth Al site, Al(8) is bonded in a 3-coordinate geometry to one O(11), one O(16), and one O(8) atom. The Al(8)-O(11) bond length is 1.77 Å. The Al(8)-O(16) bond length is 1.92 Å. The Al(8)-O(8) bond length is 1.84 Å. In the ninth Al site, Al(9) is bonded in a 2-coordinate geometry to one Al(7), one O(12), and one O(9) atom. The Al(9)-O(12) bond length is 1.24 Å. The Al(9)-O(9) bond length is 1.70 Å. In the tenth Al site, Al(10) is bonded in a single-bond geometry to one O(10), one O(14), and one O(16) atom. The Al(10)-O(10) bond length is 0.96 Å. The Al(10)-O(14) bond length is 2.18 Å. The Al(10)-O(16) bond length is 2.31 Å. In the eleventh Al site, Al(11) is bonded in a distorted single-bond geometry to one O(3), one O(5), and one O(7) atom. The Al(11)-O(3) bond length is 1.84 Å. The Al(11)-O(5) bond length is 0.60 Å. The Al(11)-O(7) bond length is 1.78 Å. In the twelfth Al site, Al(12) is bonded in a 6-coordinate geometry to one O(22), one O(24), one O(3), one O(4), one O(6), and one O(8) atom. The Al(12)-O(22) bond length is 2.11 Å. The Al(12)-O(24) bond length is 1.84 Å. The Al(12)-O(3) bond length is 1.98 Å. The Al(12)-O(4) bond length is 1.84 Å. The Al(12)-O(6) bond length is 2.43 Å. The Al(12)-O(8) bond length is 2.31 Å. In the thirteenth Al site, Al(13) is bonded in a 3-coordinate geometry to one O(21), one O(24), and one O(4) atom. The Al(13)-O(21) bond length is 2.14 Å. The Al(13)-O(24) bond length is 2.00 Å. The Al(13)-O(4) bond length is 1.64 Å. In the fourteenth Al site, Al(14) is bonded in a 3-coordinate geometry to one O(2), one O(22), and one O(23) atom. The Al(14)-O(2) bond length is 1.44 Å. The Al(14)-O(22) bond length is 1.43 Å. The Al(14)-O(23) bond length is 1.45 Å. In the fifteenth Al site, Al(15) is bonded in a bent 120 degrees geometry to one O(19) and one O(24) atom. The Al(15)-O(19) bond length is 1.84 Å. The Al(15)-O(24) bond length is 1.77 Å. In the sixteenth Al site, Al(16) is bonded in a 1-coordinate geometry to one O(20) atom. The Al(16)-O(20) bond length is 1.84 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one O(6) atom. The O(1)-O(6) bond length is 1.51 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Al(14) and one Al(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Al(1), one Al(11), one Al(12), and one O(24) atom. The O(3)-O(24) bond length is 1.51 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Al(12) and one Al(13) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Al(11) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(12) and one O(1) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Al(11) and one Al(7) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one Al(12) and one Al(8) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Al(3), one Al(5), and one Al(9) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Al(10) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Al(3), one Al(8), and one O(16) atom. The O(11)-O(16) bond length is 1.10 Å. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Al(5) and one Al(9) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Al(5) and one Al(7) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Al(10) and one O(17) atom. The O(14)-O(17) bond length is 1.51 Å. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Al(3) and one Al(6) atom. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Al(10), one Al(3), one Al(4), one Al(6), one Al(8), and one O(11) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Al(3), one Al(5), and one O(14) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Al(4) atom. In the nineteenth O site, O(19) is bonded in a distorted L-shaped geometry to one Al(15) and one Al(3) atom. In the twentieth O site, O(20) is bonded in a distorted L-shaped geometry to one Al(16) and one Al(4) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Al(1) and one Al(13) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one Al(12), one Al(14), and one Al(2) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one Al(14) and one Al(2) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Al(12), one Al(13), one Al(15), and one O(3) atom.