data_Li12Al3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   8.97
_cell_length_c   8.97
_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   555.3
_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  0.81  0.59  0.79  1.0
  Li  Li7  1  0.78  0.02  0.18  1.0
  Li  Li8  1  0.2  1.0  0.57  1.0
  Li  Li9  1  0.39  0.19  0.76  1.0
  Li  Li10  1  0.98  1.0  0.78  1.0
  Li  Li11  1  0.0  0.39  0.98  1.0
  Li  Li12  1  1.0  0.78  0.98  1.0
  Li  Li13  1  0.02  0.18  0.78  1.0
  Li  Li14  1  0.79  0.81  0.59  1.0
  Li  Li15  1  0.98  0.0  0.39  1.0
  Li  Li16  1  0.39  0.98  0.0  1.0
  Li  Li17  1  0.19  0.59  0.79  1.0
  Li  Li18  1  1.0  0.57  0.2  1.0
  Li  Li19  1  0.79  0.19  0.59  1.0
  Li  Li20  1  0.59  0.79  0.81  1.0
  Li  Li21  1  0.78  0.98  1.0  1.0
  Li  Li22  1  0.76  0.39  0.19  1.0
  Li  Li23  1  0.98  0.59  0.57  1.0
  Li  Li24  1  0.19  0.76  0.39  1.0
  Li  Li25  1  0.59  0.79  0.19  1.0
  Li  Li26  1  0.57  0.2  1.0  1.0
  Li  Li27  1  0.59  0.57  0.98  1.0
  Li  Li28  1  0.57  0.98  0.59  1.0
  Li  Li29  1  0.18  0.78  0.02  1.0
  Al  Al0  1  0.41  0.88  0.18  1.0
  Al  Al1  1  0.18  0.41  0.88  1.0
  Al  Al2  1  0.59  0.29  0.18  1.0
  Al  Al3  1  0.29  0.18  0.59  1.0
  Al  Al4  1  0.18  0.59  0.29  1.0
  Al  Al5  1  0.88  0.18  0.41  1.0
  Si  Si30  1  0.48  0.52  0.7  1.0
  Si  Si31  1  0.89  0.11  0.29  1.0
  Si  Si32  1  0.48  0.48  0.48  1.0
  Si  Si33  1  0.52  0.7  0.48  1.0
  Si  Si34  1  0.7  0.48  0.52  1.0
  Si  Si35  1  0.29  0.89  0.11  1.0
  Si  Si36  1  0.06  0.06  0.06  1.0
  Si  Si37  1  0.11  0.29  0.89  1.0

data_Li12Al3Si4
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.65
_cell_length_b   14.65
_cell_length_c   8.97
_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   1665.89
_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  0.0  0.4  0.19  1.0
  Li  Li1  9  0.03  0.21  1.0  1.0
  Li  Li2  9  0.06  0.14  0.92  1.0
  Li  Li3  9  0.06  0.14  0.73  1.0
  Li  Li4  9  0.07  0.72  0.92  1.0
  Li  Li5  9  0.08  0.73  0.12  1.0
  Li  Li6  9  0.19  0.4  0.79  1.0
  Li  Li7  9  0.19  0.79  0.38  1.0
  Al  Al8  9  0.02  0.27  0.16  1.0
  Al  Al9  9  0.16  0.73  0.02  1.0
  Si  Si10  9  0.02  0.21  0.1  1.0
  Si  Si11  9  0.13  0.04  0.57  1.0
  Si  Si12  3  0.0  0.0  0.06  1.0
  Si  Si13  3  0.0  0.0  0.48  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