data_LiAlB2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   9.47
_cell_angle_alpha   110.75
_cell_angle_beta   110.75
_cell_angle_gamma   90.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlB2O5
_chemical_formula_sum   'Li4 Al4 B8 O20'
_cell_volume   419.72
_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
  Li  Li0  1  0.45  0.26  0.13  1.0
  Li  Li1  1  0.84  0.74  0.04  1.0
  Li  Li2  1  0.84  0.46  0.04  1.0
  Li  Li3  1  0.45  0.54  0.13  1.0
  Al  Al4  1  0.44  0.54  0.84  1.0
  Al  Al5  1  0.85  0.46  0.33  1.0
  Al  Al6  1  0.24  0.54  0.24  1.0
  Al  Al7  1  0.06  0.46  0.93  1.0
  B  B8  1  0.29  0.95  0.75  1.0
  B  B9  1  0.4  0.95  0.34  1.0
  B  B10  1  0.71  0.25  0.94  1.0
  B  B11  1  0.2  0.25  0.32  1.0
  B  B12  1  0.1  0.75  0.85  1.0
  B  B13  1  0.58  0.75  0.23  1.0
  B  B14  1  0.01  0.05  0.43  1.0
  B  B15  1  0.9  0.05  0.84  1.0
  O  O16  1  0.2  0.29  0.31  1.0
  O  O17  1  0.65  0.93  0.85  1.0
  O  O18  1  0.04  0.93  0.24  1.0
  O  O19  1  0.54  0.25  0.14  1.0
  O  O20  1  0.93  0.9  0.65  1.0
  O  O21  1  0.32  0.1  0.56  1.0
  O  O22  1  0.36  0.1  0.53  1.0
  O  O23  1  0.26  0.07  0.94  1.0
  O  O24  1  0.26  0.18  0.09  1.0
  O  O25  1  0.98  0.9  0.62  1.0
  O  O26  1  0.58  0.71  0.22  1.0
  O  O27  1  0.42  0.18  0.0  1.0
  O  O28  1  0.88  0.82  0.17  1.0
  O  O29  1  0.14  0.25  0.94  1.0
  O  O30  1  0.65  0.07  0.33  1.0
  O  O31  1  0.71  0.29  0.95  1.0
  O  O32  1  0.15  0.75  0.23  1.0
  O  O33  1  0.03  0.82  0.09  1.0
  O  O34  1  0.76  0.75  0.03  1.0
  O  O35  1  0.1  0.71  0.86  1.0

data_LiAlB2O5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   9.47
_cell_angle_alpha   110.75
_cell_angle_beta   110.75
_cell_angle_gamma   90.71
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiAlB2O5
_chemical_formula_sum   'Li4 Al4 B8 O20'
_cell_volume   419.72
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.31  0.26  0.04  1.0
  Li  Li1  2  0.31  0.54  0.04  1.0
  Al  Al2  2  0.09  0.54  0.16  1.0
  Al  Al3  2  0.3  0.54  0.76  1.0
  B  B4  2  0.05  0.25  0.23  1.0
  B  B5  2  0.14  0.95  0.66  1.0
  B  B6  2  0.25  0.95  0.25  1.0
  B  B7  2  0.44  0.75  0.15  1.0
  O  O8  2  0.0  0.75  0.14  1.0
  O  O9  2  0.05  0.29  0.22  1.0
  O  O10  2  0.11  0.07  0.85  1.0
  O  O11  2  0.12  0.18  1.0  1.0
  O  O12  2  0.17  0.1  0.47  1.0
  O  O13  2  0.22  0.1  0.44  1.0
  O  O14  2  0.27  0.18  0.91  1.0
  O  O15  2  0.39  0.25  0.06  1.0
  O  O16  2  0.44  0.71  0.14  1.0
  O  O17  2  0.5  0.93  0.76  1.0

Li Li Li Li Al Al Al Al B B B B B B B B O O O O O O O O O O O O O O O O O O O O
Li Li Li Li Al Al Al Al B B B B B B B B O O O O O O O O O O O O O O O O O O O O 0 19 o o o 0 5 o o o 0 24 o o o 0 27 o o o 1 34 o o o 1 4 o o - 1 28 o o o 1 33 + o o 2 31 o o - 2 10 o o - 2 4 o o - 2 5 o o o 3 26 o o o 3 13 o o o 3 4 o o - 3 5 o o o 4 21 o o o 4 7 o o o 4 35 o o o 4 12 o o o 4 31 o o o 4 10 o o o 4 17 o o o 4 34 o o + 4 26 o o + 4 13 o o + 5 19 o o o 5 31 o o - 5 10 o o - 5 30 o o o 5 26 o o o 5 13 o o o 5 16 + o o 5 11 + o o 5 6 + o o 5 25 o o o 6 32 o o o 7 29 o o o 8 25 - o o 8 23 o + o 8 27 o + + 8 17 o o o 9 32 o o o 9 22 o + o 9 21 o + o 9 13 o o o 9 30 o + o 10 31 o o o 10 15 o o o 10 17 o - o 11 16 o o o 12 35 o o o 13 26 o o o 13 30 o + o 14 28 - - o 14 18 o - o 14 21 o o o 14 30 - o o 15 17 o - o 15 25 o - o 15 20 o - o 15 29 + o o 17 34 o o + 17 31 o + o 18 28 - o o 18 33 o o o 18 32 o o o 19 27 o o o 19 30 o o o 20 25 o o o 21 22 o o o 23 24 o o + 23 27 o o + 23 29 o o o 24 29 o o - 24 27 o o o 26 30 o + o 28 34 o o o 28 33 + o o 32 33 o o o 
LiAlB2O5 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two BO clusters and two Li2Al2(BO3)3 clusters. In each BO cluster, B(4) is bonded in a single-bond geometry to one O(1) atom. The B(4)-O(1) bond length is 0.35 Å. O(1) is bonded in a single-bond geometry to one B(4) atom. In each Li2Al2(BO3)3 cluster, there are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(4), one O(7), and one O(9) atom. The Li(1)-O(4) bond length is 0.59 Å. The Li(1)-O(7) bond length is 1.32 Å. The Li(1)-O(9) bond length is 1.08 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Al(1) and one O(8) atom. The Li(2)-Al(1) bond length is 2.72 Å. The Li(2)-O(8) bond length is 1.34 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Li(2) and one O(4) atom. The Al(1)-O(4) bond length is 2.38 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one O(10) atom. The Al(2)-O(10) bond length is 1.66 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a distorted L-shaped geometry to one O(3) and one O(6) atom. The B(1)-O(3) bond length is 1.75 Å. The B(1)-O(6) bond length is 2.07 Å. In the second B site, B(2) is bonded in a 3-coordinate geometry to one O(10), one O(2), and one O(5) atom. The B(2)-O(10) bond length is 1.94 Å. The B(2)-O(2) bond length is 2.05 Å. The B(2)-O(5) bond length is 1.84 Å. In the third B site, B(3) is bonded in a single-bond geometry to one O(2) and one O(8) atom. The B(3)-O(2) bond length is 2.12 Å. The B(3)-O(8) bond length is 0.29 Å. There are nine inequivalent O sites. In the first O site, O(2) is bonded in a 2-coordinate geometry to one B(2) and one B(3) atom. In the second O site, O(3) is bonded in a 1-coordinate geometry to one B(1) atom. In the third O site, O(4) is bonded in a single-bond geometry to one Li(1) and one Al(1) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one B(2) and one O(6) atom. The O(5)-O(6) bond length is 0.53 Å. In the fifth O site, O(6) is bonded in a bent 120 degrees geometry to one B(1) and one O(5) atom. In the sixth O site, O(7) is bonded in a single-bond geometry to one Li(1) atom. In the seventh O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one B(3) atom. In the eighth O site, O(9) is bonded in a single-bond geometry to one Li(1) atom. In the ninth O site, O(10) is bonded in a 2-coordinate geometry to one Al(2) and one B(2) atom.