The material structure described by MgAl4(HO)12 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one H(11), one H(4), one O(11), one O(12), one O(6), and one O(7) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(12), one O(4), one O(7), one O(8), and one O(9) atom to form distorted edge-sharing AlO6 octahedra. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(7), and one O(8) atom to form edge-sharing AlO6 octahedra. In the third Al site, Al(3) is bonded to one O(1), one O(12), one O(4), one O(5), one O(6), and one O(9) atom to form distorted edge-sharing AlO6 octahedra. In the fourth Al site, Al(4) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form edge-sharing AlO6 octahedra. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Mg(1) and one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one Mg(1) and one O(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Al(2), one Al(4), and one H(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Al(2), one Al(4), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Al(3), one Al(4), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mg(1), one Al(3), one Al(4), and one H(6) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(1), one Al(1), one Al(2), and one H(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Al(1), one Al(2), and one H(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Al(1), one Al(3), and one H(9) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Al(2), one Al(4), and one H(10) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Mg(1), one Al(2), one Al(4), and one H(11) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Mg(1), one Al(1), one Al(3), and one H(12) atom. is represented by the CIF file [CIF]
data_MgAl4(HO)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.529
_cell_length_b   7.579
_cell_length_c   8.019
_cell_angle_alpha   109.648
_cell_angle_beta   140.841
_cell_angle_gamma   88.154
_symmetry_Int_Tables_number   1
_cell_volume   251.251
_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
  Mg  Mg0  1  0.984  0.349  0.806  1.0
  Al  Al1  1  0.510  0.826  0.330  1.0
  Al  Al2  1  0.478  0.157  0.642  1.0
  Al  Al3  1  0.993  0.670  0.641  1.0
  Al  Al4  1  0.991  0.327  0.309  1.0
  H  H5  1  0.099  0.055  0.826  1.0
  H  H6  1  0.938  0.975  0.273  1.0
  H  H7  1  0.532  0.511  0.844  1.0
  H  H8  1  0.451  0.434  0.225  1.0
  H  H9  1  0.136  0.690  0.442  1.0
  H  H10  1  0.706  0.302  0.341  1.0
  H  H11  1  0.413  0.154  0.265  1.0
  H  H12  1  0.624  0.878  0.735  1.0
  H  H13  1  0.506  0.913  0.052  1.0
  H  H14  1  0.418  0.208  0.928  1.0
  H  H15  1  0.077  0.234  0.059  1.0
  H  H16  1  0.933  0.700  0.934  1.0
  O  O17  1  0.935  0.910  0.646  1.0
  O  O18  1  0.043  0.066  0.288  1.0
  O  O19  1  0.426  0.408  0.651  1.0
  O  O20  1  0.576  0.588  0.342  1.0
  O  O21  1  0.007  0.597  0.402  1.0
  O  O22  1  0.936  0.372  0.522  1.0
  O  O23  1  0.535  0.115  0.432  1.0
  O  O24  1  0.468  0.886  0.549  1.0
  O  O25  1  0.424  0.790  0.020  1.0
  O  O26  1  0.557  0.187  0.937  1.0
  O  O27  1  0.932  0.296  0.021  1.0
  O  O28  1  0.064  0.661  0.942  1.0
[/CIF]
.
The material structure described by MgAl4(HO)12 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one H(11), one H(4), one O(11), one O(12), one O(6), and one O(7) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(12), one O(4), one O(7), one O(8), and one O(9) atom to form distorted edge-sharing AlO6 octahedra. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(7), and one O(8) atom to form edge-sharing AlO6 octahedra. In the third Al site, Al(3) is bonded to one O(1), one O(12), one O(4), one O(5), one O(6), and one O(9) atom to form distorted edge-sharing AlO6 octahedra. In the fourth Al site, Al(4) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form edge-sharing AlO6 octahedra. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Mg(1) and one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one Mg(1) and one O(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Al(2), one Al(4), and one H(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Al(2), one Al(4), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Al(1), one Al(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Al(3), one Al(4), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mg(1), one Al(3), one Al(4), and one H(6) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(1), one Al(1), one Al(2), and one H(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Al(1), one Al(2), and one H(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Al(1), one Al(3), and one H(9) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Al(2), one Al(4), and one H(10) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Mg(1), one Al(2), one Al(4), and one H(11) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Mg(1), one Al(1), one Al(3), and one H(12) atom. is represented by the CIF file [CIF]
data_MgAl4(HO)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.529
_cell_length_b   7.579
_cell_length_c   8.019
_cell_angle_alpha   109.648
_cell_angle_beta   140.841
_cell_angle_gamma   88.154
_symmetry_Int_Tables_number   1
_cell_volume   251.251
_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
  Mg  Mg0  1  0.984  0.349  0.806  1.0
  Al  Al1  1  0.510  0.826  0.330  1.0
  Al  Al2  1  0.478  0.157  0.642  1.0
  Al  Al3  1  0.993  0.670  0.641  1.0
  Al  Al4  1  0.991  0.327  0.309  1.0
  H  H5  1  0.099  0.055  0.826  1.0
  H  H6  1  0.938  0.975  0.273  1.0
  H  H7  1  0.532  0.511  0.844  1.0
  H  H8  1  0.451  0.434  0.225  1.0
  H  H9  1  0.136  0.690  0.442  1.0
  H  H10  1  0.706  0.302  0.341  1.0
  H  H11  1  0.413  0.154  0.265  1.0
  H  H12  1  0.624  0.878  0.735  1.0
  H  H13  1  0.506  0.913  0.052  1.0
  H  H14  1  0.418  0.208  0.928  1.0
  H  H15  1  0.077  0.234  0.059  1.0
  H  H16  1  0.933  0.700  0.934  1.0
  O  O17  1  0.935  0.910  0.646  1.0
  O  O18  1  0.043  0.066  0.288  1.0
  O  O19  1  0.426  0.408  0.651  1.0
  O  O20  1  0.576  0.588  0.342  1.0
  O  O21  1  0.007  0.597  0.402  1.0
  O  O22  1  0.936  0.372  0.522  1.0
  O  O23  1  0.535  0.115  0.432  1.0
  O  O24  1  0.468  0.886  0.549  1.0
  O  O25  1  0.424  0.790  0.020  1.0
  O  O26  1  0.557  0.187  0.937  1.0
  O  O27  1  0.932  0.296  0.021  1.0
  O  O28  1  0.064  0.661  0.942  1.0
[/CIF]
.