data_BeAlH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.2
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlH5
_chemical_formula_sum   'Be2 Al2 H10'
_cell_volume   117.07
_cell_formula_units_Z   2
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
  Be  Be2  1  0.95  0.13  0.29  1.0
  Be  Be3  1  0.6  0.24  0.73  1.0
  Al  Al0  1  0.1  0.14  0.01  1.0
  Al  Al1  1  0.46  0.04  0.01  1.0
  H  H4  1  0.28  0.19  0.62  1.0
  H  H5  1  0.97  0.2  0.67  1.0
  H  H6  1  0.15  0.39  0.55  1.0
  H  H7  1  0.4  0.77  0.56  1.0
  H  H8  1  0.96  0.25  0.92  1.0
  H  H9  1  0.59  0.15  0.1  1.0
  H  H10  1  0.16  0.87  0.46  1.0
  H  H11  1  0.41  0.49  0.47  1.0
  H  H12  1  0.58  0.1  0.35  1.0
  H  H13  1  0.28  0.09  0.4  1.0

data_BeAlH5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.62
_cell_length_c   6.02
_cell_angle_alpha   90.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlH5
_chemical_formula_sum   'Be2 Al2 H10'
_cell_volume   117.07
_cell_formula_units_Z   2
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
  Be  Be0  1  0.76  0.4  0.27  1.0
  Be  Be1  1  0.87  0.05  0.71  1.0
  Al  Al2  1  0.86  0.9  0.99  1.0
  Al  Al3  1  0.96  0.54  0.99  1.0
  H  H4  1  0.13  0.84  0.54  1.0
  H  H5  1  0.23  0.6  0.44  1.0
  H  H6  1  0.51  0.59  0.53  1.0
  H  H7  1  0.61  0.85  0.45  1.0
  H  H8  1  0.75  0.04  0.08  1.0
  H  H9  1  0.8  0.03  0.33  1.0
  H  H10  1  0.81  0.72  0.38  1.0
  H  H11  1  0.85  0.41  0.9  1.0
  H  H12  1  0.9  0.42  0.65  1.0
  H  H13  1  0.91  0.72  0.6  1.0

Be Be Al Al H H H H H H H H H H
BeAlH5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydridoaluminium molecule, one BeAlH6 cluster, and one BeH3 cluster. In the BeAlH6 cluster, Be(1) is bonded in a 4-coordinate geometry to one Al(1), one H(10), one H(7), and one H(9) atom. The Be(1)-Al(1) bond length is 1.84 Å. The Be(1)-H(10) bond length is 1.64 Å. The Be(1)-H(7) bond length is 1.77 Å. The Be(1)-H(9) bond length is 1.74 Å. Al(1) is bonded in a single-bond geometry to one Be(1) and one H(5) atom. The Al(1)-H(5) bond length is 0.95 Å. There are six inequivalent H sites. In the first H site, H(4) is bonded in a water-like geometry to one H(7) and one H(8) atom. The H(4)-H(7) bond length is 1.32 Å. The H(4)-H(8) bond length is 1.28 Å. In the second H site, H(5) is bonded in a single-bond geometry to one Al(1) atom. In the third H site, H(7) is bonded in a 3-coordinate geometry to one Be(1), one H(10), and one H(4) atom. The H(7)-H(10) bond length is 1.14 Å. In the fourth H site, H(8) is bonded in a 1-coordinate geometry to one H(4) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one Be(1) atom. In the sixth H site, H(10) is bonded in a 2-coordinate geometry to one Be(1) and one H(7) atom. In the BeH3 cluster, Be(2) is bonded in a distorted bent 150 degrees geometry to one H(1) and one H(2) atom. The Be(2)-H(1) bond length is 1.64 Å. The Be(2)-H(2) bond length is 1.74 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Be(2) and one H(3) atom. The H(1)-H(3) bond length is 1.12 Å. In the second H site, H(2) is bonded in a single-bond geometry to one Be(2) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one H(1) atom.