The material structure described by Li3AlB2O6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Al(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Al(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(4), and one O(6) atom. Al(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Li(1)O4 trigonal pyramid and  an edgeedge with one Li(2)O4 trigonal pyramid. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Al(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Al(1), and one B(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Al(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Al(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Li3Al(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   6.628
_cell_length_c   8.246
_cell_angle_alpha   109.953
_cell_angle_beta   89.889
_cell_angle_gamma   90.590
_symmetry_Int_Tables_number   1
_cell_volume   253.078
_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
  Li  Li0  1  0.662  0.405  0.577  1.0
  Li  Li1  1  0.338  0.595  0.423  1.0
  Li  Li2  1  0.150  0.558  0.722  1.0
  Li  Li3  1  0.850  0.442  0.278  1.0
  Li  Li4  1  0.877  0.262  0.859  1.0
  Li  Li5  1  0.123  0.738  0.141  1.0
  Al  Al6  1  0.620  0.045  0.227  1.0
  Al  Al7  1  0.380  0.955  0.773  1.0
  B  B8  1  0.148  0.178  0.405  1.0
  B  B9  1  0.852  0.822  0.595  1.0
  B  B10  1  0.661  0.689  0.925  1.0
  B  B11  1  0.339  0.311  0.075  1.0
  O  O12  1  0.754  0.797  0.093  1.0
  O  O13  1  0.246  0.203  0.907  1.0
  O  O14  1  0.864  0.178  0.387  1.0
  O  O15  1  0.136  0.822  0.613  1.0
  O  O16  1  0.279  0.348  0.518  1.0
  O  O17  1  0.721  0.652  0.482  1.0
  O  O18  1  0.802  0.523  0.816  1.0
  O  O19  1  0.198  0.477  0.184  1.0
  O  O20  1  0.414  0.759  0.878  1.0
  O  O21  1  0.586  0.241  0.122  1.0
  O  O22  1  0.291  0.002  0.295  1.0
  O  O23  1  0.709  0.998  0.705  1.0
[/CIF]
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The material structure described by Li3AlB2O6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Al(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Al(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(4), and one O(6) atom. Al(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Li(1)O4 trigonal pyramid and  an edgeedge with one Li(2)O4 trigonal pyramid. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Al(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Al(1), and one B(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Al(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Al(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Li3Al(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   6.628
_cell_length_c   8.246
_cell_angle_alpha   109.953
_cell_angle_beta   89.889
_cell_angle_gamma   90.590
_symmetry_Int_Tables_number   1
_cell_volume   253.078
_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
  Li  Li0  1  0.662  0.405  0.577  1.0
  Li  Li1  1  0.338  0.595  0.423  1.0
  Li  Li2  1  0.150  0.558  0.722  1.0
  Li  Li3  1  0.850  0.442  0.278  1.0
  Li  Li4  1  0.877  0.262  0.859  1.0
  Li  Li5  1  0.123  0.738  0.141  1.0
  Al  Al6  1  0.620  0.045  0.227  1.0
  Al  Al7  1  0.380  0.955  0.773  1.0
  B  B8  1  0.148  0.178  0.405  1.0
  B  B9  1  0.852  0.822  0.595  1.0
  B  B10  1  0.661  0.689  0.925  1.0
  B  B11  1  0.339  0.311  0.075  1.0
  O  O12  1  0.754  0.797  0.093  1.0
  O  O13  1  0.246  0.203  0.907  1.0
  O  O14  1  0.864  0.178  0.387  1.0
  O  O15  1  0.136  0.822  0.613  1.0
  O  O16  1  0.279  0.348  0.518  1.0
  O  O17  1  0.721  0.652  0.482  1.0
  O  O18  1  0.802  0.523  0.816  1.0
  O  O19  1  0.198  0.477  0.184  1.0
  O  O20  1  0.414  0.759  0.878  1.0
  O  O21  1  0.586  0.241  0.122  1.0
  O  O22  1  0.291  0.002  0.295  1.0
  O  O23  1  0.709  0.998  0.705  1.0
[/CIF]
.