The material 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(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Al(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. Al(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), and one B(1) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(2)Li2AlB tetrahedra, corners with three equivalent O(3)Li3B trigonal pyramids, and  an edgeedge with one O(1)Li3B tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Al(1), and one B(2) atom to form corner-sharing OLi2AlB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and one B(2) atom to form distorted OLi3B trigonal pyramids that share corners with three equivalent O(2)Li2AlB tetrahedra and corners with three equivalent O(1)Li3B tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Al(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), 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(1), one Al(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Li3Al(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.919
_cell_length_b   6.329
_cell_length_c   8.046
_cell_angle_alpha   73.477
_cell_angle_beta   89.055
_cell_angle_gamma   89.096
_symmetry_Int_Tables_number   1
_cell_volume   240.073
_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  0.830  0.237  0.611  1.0
  Li  Li1  1  0.681  0.398  0.929  1.0
  Li  Li2  1  0.823  0.531  0.262  1.0
  Li  Li3  1  0.177  0.469  0.738  1.0
  Li  Li4  1  0.170  0.763  0.389  1.0
  Li  Li5  1  0.319  0.602  0.071  1.0
  Al  Al6  1  0.650  0.055  0.275  1.0
  Al  Al7  1  0.350  0.945  0.725  1.0
  B  B8  1  0.835  0.824  0.907  1.0
  B  B9  1  0.165  0.176  0.093  1.0
  B  B10  1  0.342  0.321  0.430  1.0
  B  B11  1  0.658  0.679  0.570  1.0
  O  O12  1  0.290  0.339  0.970  1.0
  O  O13  1  0.710  0.661  0.030  1.0
  O  O14  1  0.388  0.743  0.605  1.0
  O  O15  1  0.612  0.257  0.395  1.0
  O  O16  1  0.212  0.492  0.321  1.0
  O  O17  1  0.788  0.508  0.679  1.0
  O  O18  1  0.119  0.837  0.894  1.0
  O  O19  1  0.881  0.163  0.106  1.0
  O  O20  1  0.227  0.204  0.591  1.0
  O  O21  1  0.773  0.796  0.409  1.0
  O  O22  1  0.687  0.982  0.782  1.0
  O  O23  1  0.313  0.018  0.218  1.0
[/CIF]
.
The material 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(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Al(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Al(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Al(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. Al(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form AlO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), and one B(1) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(2)Li2AlB tetrahedra, corners with three equivalent O(3)Li3B trigonal pyramids, and  an edgeedge with one O(1)Li3B tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Al(1), and one B(2) atom to form corner-sharing OLi2AlB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and one B(2) atom to form distorted OLi3B trigonal pyramids that share corners with three equivalent O(2)Li2AlB tetrahedra and corners with three equivalent O(1)Li3B tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Al(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), 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(1), one Al(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Li3Al(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.919
_cell_length_b   6.329
_cell_length_c   8.046
_cell_angle_alpha   73.477
_cell_angle_beta   89.055
_cell_angle_gamma   89.096
_symmetry_Int_Tables_number   1
_cell_volume   240.073
_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  0.830  0.237  0.611  1.0
  Li  Li1  1  0.681  0.398  0.929  1.0
  Li  Li2  1  0.823  0.531  0.262  1.0
  Li  Li3  1  0.177  0.469  0.738  1.0
  Li  Li4  1  0.170  0.763  0.389  1.0
  Li  Li5  1  0.319  0.602  0.071  1.0
  Al  Al6  1  0.650  0.055  0.275  1.0
  Al  Al7  1  0.350  0.945  0.725  1.0
  B  B8  1  0.835  0.824  0.907  1.0
  B  B9  1  0.165  0.176  0.093  1.0
  B  B10  1  0.342  0.321  0.430  1.0
  B  B11  1  0.658  0.679  0.570  1.0
  O  O12  1  0.290  0.339  0.970  1.0
  O  O13  1  0.710  0.661  0.030  1.0
  O  O14  1  0.388  0.743  0.605  1.0
  O  O15  1  0.612  0.257  0.395  1.0
  O  O16  1  0.212  0.492  0.321  1.0
  O  O17  1  0.788  0.508  0.679  1.0
  O  O18  1  0.119  0.837  0.894  1.0
  O  O19  1  0.881  0.163  0.106  1.0
  O  O20  1  0.227  0.204  0.591  1.0
  O  O21  1  0.773  0.796  0.409  1.0
  O  O22  1  0.687  0.982  0.782  1.0
  O  O23  1  0.313  0.018  0.218  1.0
[/CIF]
.