data_Al(HO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   7.02
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(HO)3
_chemical_formula_sum   'Al4 H12 O12'
_cell_volume   177.77
_cell_formula_units_Z   4
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  0.52  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.52  1.0
  Al  Al2  1  0.0  0.51  0.52  1.0
  Al  Al3  1  0.52  0.51  0.0  1.0
  H  H4  1  0.0  0.51  0.0  1.0
  H  H5  1  0.0  0.0  0.0  1.0
  H  H6  1  0.52  0.0  0.52  1.0
  H  H7  1  0.52  0.51  0.52  1.0
  H  H8  1  0.27  0.26  0.74  1.0
  H  H9  1  0.28  0.75  0.26  1.0
  H  H10  1  0.75  0.26  0.77  1.0
  H  H11  1  0.76  0.75  0.29  1.0
  H  H12  1  0.91  0.26  0.6  1.0
  H  H13  1  0.64  0.75  0.08  1.0
  H  H14  1  0.39  0.26  0.95  1.0
  H  H15  1  0.13  0.75  0.44  1.0
  O  O16  1  0.22  0.51  0.76  1.0
  O  O17  1  0.33  0.51  0.28  1.0
  O  O18  1  0.7  0.02  0.75  1.0
  O  O19  1  0.81  1.0  0.27  1.0
  O  O20  1  0.81  0.51  0.27  1.0
  O  O21  1  0.7  0.51  0.75  1.0
  O  O22  1  0.33  1.0  0.28  1.0
  O  O23  1  0.22  0.02  0.76  1.0
  O  O24  1  0.78  0.26  0.14  1.0
  O  O25  1  0.77  0.75  0.62  1.0
  O  O26  1  0.27  0.26  0.41  1.0
  O  O27  1  0.25  0.75  0.89  1.0

data_Al(HO)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(HO)3
_chemical_formula_sum   'Al4 H12 O12'
_cell_volume   177.77
_cell_formula_units_Z   4
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  0.0  0.52  0.0  1.0
  Al  Al1  1  0.0  0.52  0.51  1.0
  Al  Al2  1  0.52  0.0  0.0  1.0
  Al  Al3  1  0.52  0.0  0.51  1.0
  H  H4  1  0.0  0.0  0.0  1.0
  H  H5  1  0.0  0.0  0.51  1.0
  H  H6  1  0.08  0.64  0.75  1.0
  H  H7  1  0.26  0.28  0.75  1.0
  H  H8  1  0.29  0.76  0.75  1.0
  H  H9  1  0.44  0.13  0.75  1.0
  H  H10  1  0.52  0.52  0.0  1.0
  H  H11  1  0.52  0.52  0.51  1.0
  H  H12  1  0.6  0.91  0.26  1.0
  H  H13  1  0.74  0.27  0.26  1.0
  H  H14  1  0.77  0.75  0.26  1.0
  H  H15  1  0.95  0.39  0.26  1.0
  O  O16  1  0.14  0.78  0.26  1.0
  O  O17  1  0.27  0.81  0.51  1.0
  O  O18  1  0.27  0.81  1.0  1.0
  O  O19  1  0.28  0.33  0.51  1.0
  O  O20  1  0.28  0.33  1.0  1.0
  O  O21  1  0.41  0.27  0.26  1.0
  O  O22  1  0.62  0.77  0.75  1.0
  O  O23  1  0.75  0.7  0.02  1.0
  O  O24  1  0.75  0.7  0.51  1.0
  O  O25  1  0.76  0.22  0.02  1.0
  O  O26  1  0.76  0.22  0.51  1.0
  O  O27  1  0.89  0.25  0.75  1.0

Al Al Al Al H H H H H H H H H H H H O O O O O O O O O O O O
Al(OH)3 crystallizes in the triclinic P1 space group. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one H(10), one H(11), one O(3), one O(7), and one O(8) atom. The Al(1)-H(10) bond length is 1.88 Å. The Al(1)-H(11) bond length is 1.98 Å. The Al(1)-O(3) bond length is 1.57 Å. The Al(1)-O(7) bond length is 1.69 Å. The Al(1)-O(8) bond length is 1.92 Å. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one H(12), one H(9), one O(3), one O(4), and one O(8) atom. The Al(2)-H(12) bond length is 1.88 Å. The Al(2)-H(9) bond length is 1.96 Å. The Al(2)-O(3) bond length is 1.92 Å. The Al(2)-O(4) bond length is 1.56 Å. The Al(2)-O(8) bond length is 1.67 Å. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to one H(12), one H(9), one O(1), one O(10), one O(11), one O(2), one O(5), and one O(6) atom. The Al(3)-H(12) bond length is 1.88 Å. The Al(3)-H(9) bond length is 1.83 Å. The Al(3)-O(1) bond length is 1.66 Å. The Al(3)-O(10) bond length is 2.15 Å. The Al(3)-O(11) bond length is 2.25 Å. The Al(3)-O(2) bond length is 2.05 Å. The Al(3)-O(5) bond length is 1.56 Å. The Al(3)-O(6) bond length is 1.91 Å. In the fourth Al site, Al(4) is bonded in a 8-coordinate geometry to one H(10), one H(11), one O(1), one O(12), one O(2), one O(5), one O(6), and one O(9) atom. The Al(4)-H(10) bond length is 1.88 Å. The Al(4)-H(11) bond length is 1.85 Å. The Al(4)-O(1) bond length is 1.91 Å. The Al(4)-O(12) bond length is 2.25 Å. The Al(4)-O(2) bond length is 1.69 Å. The Al(4)-O(5) bond length is 2.02 Å. The Al(4)-O(6) bond length is 1.56 Å. The Al(4)-O(9) bond length is 2.29 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one O(5) atom. The H(1)-O(1) bond length is 1.62 Å. The H(1)-O(5) bond length is 1.64 Å. In the second H site, H(2) is bonded in a linear geometry to one O(4) and one O(8) atom. The H(2)-O(4) bond length is 1.64 Å. The H(2)-O(8) bond length is 1.63 Å. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(7) atom. The H(3)-O(3) bond length is 1.52 Å. The H(3)-O(7) bond length is 1.51 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one O(6) atom. The H(4)-O(2) bond length is 1.51 Å. The H(4)-O(6) bond length is 1.51 Å. In the fifth H site, H(5) is bonded in a distorted rectangular see-saw-like geometry to one H(11), one O(1), one O(11), and one O(8) atom. The H(5)-H(11) bond length is 1.22 Å. The H(5)-O(1) bond length is 1.72 Å. The H(5)-O(11) bond length is 1.68 Å. The H(5)-O(8) bond length is 1.72 Å. In the sixth H site, H(6) is bonded in a distorted T-shaped geometry to one H(12), one O(2), and one O(7) atom. The H(6)-H(12) bond length is 1.19 Å. The H(6)-O(2) bond length is 1.72 Å. The H(6)-O(7) bond length is 1.72 Å. In the seventh H site, H(7) is bonded in a distorted T-shaped geometry to one H(9), one O(3), and one O(6) atom. The H(7)-H(9) bond length is 1.19 Å. The H(7)-O(3) bond length is 1.72 Å. The H(7)-O(6) bond length is 1.72 Å. In the eighth H site, H(8) is bonded in a distorted rectangular see-saw-like geometry to one H(10), one O(10), one O(4), and one O(5) atom. The H(8)-H(10) bond length is 1.22 Å. The H(8)-O(10) bond length is 1.68 Å. The H(8)-O(4) bond length is 1.72 Å. The H(8)-O(5) bond length is 1.72 Å. In the ninth H site, H(9) is bonded in a distorted trigonal planar geometry to one Al(2), one Al(3), and one H(7) atom. In the tenth H site, H(10) is bonded in a trigonal non-coplanar geometry to one Al(1), one Al(4), and one H(8) atom. In the eleventh H site, H(11) is bonded in a trigonal non-coplanar geometry to one Al(1), one Al(4), and one H(5) atom. In the twelfth H site, H(12) is bonded in a trigonal planar geometry to one Al(2), one Al(3), and one H(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Al(3), one Al(4), one H(1), and one H(5) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Al(3), one Al(4), one H(4), and one H(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Al(1), one Al(2), one H(3), and one H(7) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Al(2), one H(2), and one H(8) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Al(3), one Al(4), one H(1), and one H(8) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Al(3), one Al(4), one H(4), and one H(7) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Al(1), one H(3), and one H(6) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Al(1), one Al(2), one H(2), and one H(5) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Al(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Al(3) and one H(8) atom. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Al(3) and one H(5) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Al(4) atom.