data_Li12Al3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li12Al3Si4
_chemical_formula_sum   'Li24 Al6 Si8'
_cell_volume   538.3
_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  Li6  1  0.17  0.58  0.62  1.0
  Li  Li7  1  0.96  0.42  0.74  1.0
  Li  Li8  1  0.29  0.55  0.38  1.0
  Li  Li9  1  0.96  0.58  0.38  1.0
  Li  Li10  1  0.62  0.17  0.58  1.0
  Li  Li11  1  0.58  0.62  0.17  1.0
  Li  Li12  1  0.38  0.96  0.58  1.0
  Li  Li13  1  0.42  0.74  0.96  1.0
  Li  Li14  1  0.74  0.96  0.42  1.0
  Li  Li15  1  0.55  0.38  0.29  1.0
  Li  Li16  1  0.38  0.29  0.55  1.0
  Li  Li17  1  0.58  0.38  0.96  1.0
  Li  Li18  1  0.14  0.73  0.18  1.0
  Li  Li19  1  0.11  0.39  0.18  1.0
  Li  Li20  1  0.11  0.61  0.95  1.0
  Li  Li21  1  0.01  0.39  0.07  1.0
  Li  Li22  1  0.73  0.18  0.14  1.0
  Li  Li23  1  0.18  0.14  0.73  1.0
  Li  Li24  1  0.39  0.07  0.01  1.0
  Li  Li25  1  0.18  0.11  0.39  1.0
  Li  Li26  1  0.39  0.18  0.11  1.0
  Li  Li27  1  0.95  0.11  0.61  1.0
  Li  Li28  1  0.61  0.95  0.11  1.0
  Li  Li29  1  0.07  0.01  0.39  1.0
  Al  Al0  1  0.84  0.0  0.56  1.0
  Al  Al1  1  0.28  0.0  0.69  1.0
  Al  Al2  1  0.56  0.84  0.0  1.0
  Al  Al3  1  0.0  0.56  0.84  1.0
  Al  Al4  1  0.69  0.28  0.0  1.0
  Al  Al5  1  0.0  0.69  0.28  1.0
  Si  Si30  1  0.09  0.09  0.09  1.0
  Si  Si31  1  0.91  0.04  0.09  1.0
  Si  Si32  1  0.09  0.91  0.04  1.0
  Si  Si33  1  0.04  0.09  0.91  1.0
  Si  Si34  1  0.65  0.65  0.65  1.0
  Si  Si35  1  0.48  0.6  0.52  1.0
  Si  Si36  1  0.6  0.52  0.48  1.0
  Si  Si37  1  0.52  0.48  0.6  1.0

data_Li12Al3Si4
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.49
_cell_length_b   14.49
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Li12Al3Si4
_chemical_formula_sum   'Li72 Al18 Si24'
_cell_volume   1614.89
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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  9  0.03  0.28  0.71  1.0
  Li  Li1  9  0.05  0.5  0.12  1.0
  Li  Li2  9  0.05  0.54  0.68  1.0
  Li  Li3  9  0.05  0.44  0.55  1.0
  Li  Li4  9  0.08  0.73  0.31  1.0
  Li  Li5  9  0.14  0.12  0.41  1.0
  Li  Li6  9  0.17  0.12  0.23  1.0
  Li  Li7  9  0.19  0.76  0.83  1.0
  Al  Al8  9  0.01  0.71  0.99  1.0
  Al  Al9  9  0.04  0.24  0.8  1.0
  Si  Si10  9  0.03  0.1  0.01  1.0
  Si  Si11  9  0.07  0.06  0.53  1.0
  Si  Si12  3  0.0  0.0  0.09  1.0
  Si  Si13  3  0.0  0.0  0.65  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Si Si Si Si Si Si Si Si
Li12Al3Si4 crystallizes in the trigonal R3 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), two equivalent Li(2), one Al(1), and one Si(4) atom. The Li(1)-Li(3) bond length is 2.63 Å. The Li(1)-Li(4) bond length is 2.28 Å. There is one shorter (2.58 Å) and one longer (2.69 Å) Li(1)-Li(2) bond length. The Li(1)-Al(1) bond length is 2.89 Å. The Li(1)-Si(4) bond length is 3.06 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to two equivalent Li(1) and one Al(1) atom. The Li(2)-Al(1) bond length is 1.09 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Li(1) and one Si(4) atom. The Li(3)-Si(4) bond length is 1.48 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one Li(1) and one Al(2) atom. The Li(4)-Al(2) bond length is 1.59 Å. In the fifth Li site, Li(5) is bonded in a 1-coordinate geometry to one Al(2) and one Si(2) atom. The Li(5)-Al(2) bond length is 1.77 Å. The Li(5)-Si(2) bond length is 2.42 Å. In the sixth Li site, Li(6) is bonded in a 1-coordinate geometry to one Li(8) and one Si(1) atom. The Li(6)-Li(8) bond length is 1.06 Å. The Li(6)-Si(1) bond length is 2.48 Å. In the seventh Li site, Li(7) is bonded in a single-bond geometry to one Al(1) atom. The Li(7)-Al(1) bond length is 0.93 Å. In the eighth Li site, Li(8) is bonded in a 2-coordinate geometry to one Li(6) and one Al(2) atom. The Li(8)-Al(2) bond length is 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a water-like geometry to one Li(1), one Li(2), and one Li(7) atom. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one Li(4), one Li(5), and one Li(8) atom. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted octahedral geometry to three equivalent Li(6) and three equivalent Si(2) atoms. All Si(1)-Si(2) bond lengths are 1.45 Å. In the second Si site, Si(2) is bonded in a 2-coordinate geometry to one Li(5) and one Si(1) atom. In the third Si site, Si(3) is bonded in a 3-coordinate geometry to three equivalent Si(4) atoms. All Si(3)-Si(4) bond lengths are 1.37 Å. In the fourth Si site, Si(4) is bonded in a single-bond geometry to one Li(1), one Li(3), and one Si(3) atom.