data_Li24Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li24Si5
_chemical_formula_sum   'Li24 Si5'
_cell_volume   452.37
_cell_formula_units_Z   1
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  0.83  0.17  0.64  1.0
  Li  Li1  1  0.17  0.83  0.64  1.0
  Li  Li2  1  0.83  0.83  0.03  1.0
  Li  Li3  1  0.0  0.0  0.2  1.0
  Li  Li4  1  0.83  0.03  0.83  1.0
  Li  Li5  1  0.0  0.2  0.0  1.0
  Li  Li6  1  0.17  0.64  0.83  1.0
  Li  Li7  1  0.83  0.64  0.17  1.0
  Li  Li8  1  0.64  0.17  0.83  1.0
  Li  Li9  1  0.64  0.83  0.17  1.0
  Li  Li10  1  0.2  0.0  0.0  1.0
  Li  Li11  1  0.03  0.83  0.83  1.0
  Li  Li12  1  0.58  0.42  0.31  1.0
  Li  Li13  1  0.42  0.58  0.31  1.0
  Li  Li14  1  0.41  0.41  0.53  1.0
  Li  Li15  1  0.42  0.42  0.36  1.0
  Li  Li16  1  0.41  0.53  0.41  1.0
  Li  Li17  1  0.42  0.36  0.42  1.0
  Li  Li18  1  0.42  0.31  0.58  1.0
  Li  Li19  1  0.58  0.31  0.42  1.0
  Li  Li20  1  0.31  0.42  0.58  1.0
  Li  Li21  1  0.31  0.58  0.42  1.0
  Li  Li22  1  0.36  0.42  0.42  1.0
  Li  Li23  1  0.53  0.41  0.41  1.0
  Si  Si24  1  0.07  0.93  0.07  1.0
  Si  Si25  1  0.93  0.07  0.07  1.0
  Si  Si26  1  0.07  0.07  0.93  1.0
  Si  Si27  1  0.77  0.77  0.77  1.0
  Si  Si28  1  0.0  0.0  0.0  1.0

data_Li24Si5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.68
_cell_length_b   13.68
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li24Si5
_chemical_formula_sum   'Li72 Si15'
_cell_volume   1357.1
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+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  18  0.09  0.38  0.55  1.0
  Li  Li1  18  0.14  0.01  0.44  1.0
  Li  Li2  9  0.02  0.04  0.4  1.0
  Li  Li3  9  0.07  0.04  0.45  1.0
  Li  Li4  9  0.13  0.06  0.07  1.0
  Li  Li5  9  0.13  0.07  0.9  1.0
  Si  Si6  9  0.05  0.09  0.02  1.0
  Si  Si7  3  0.0  0.0  -0.0  1.0
  Si  Si8  3  0.0  0.0  0.77  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 Si Si Si Si Si
Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Si Si Si Si Si 0 8 o o o 0 4 o o o 0 5 + o + 1 10 o + + 1 11 o o o 1 6 o o o 2 25 o + o 2 28 + + o 2 24 + o o 2 3 + + o 2 7 o o o 2 9 o o o 2 27 o o - 3 28 o o o 3 25 - o o 3 24 o - o 3 7 - - o 3 9 - - o 4 28 + o + 4 5 + o + 4 26 + o o 4 25 o o + 4 8 o o o 4 27 o - o 5 25 - o o 5 26 o o - 5 28 o o o 5 8 - o - 6 11 o o o 6 10 o + + 7 9 o o o 10 11 o - - 10 28 o o o 10 24 o - o 10 26 o o - 11 28 o + + 11 26 o + o 11 24 o o + 11 27 - o o 12 23 o o o 13 16 o o o 14 22 o o o 14 17 o o o 14 18 o o o 14 20 o o o 15 22 o o o 15 16 o o o 15 23 o o o 15 17 o o o 16 22 o o o 16 21 o o o 17 22 o o o 17 23 o o o 19 23 o o o 24 28 o + o 25 28 + o o 26 28 o o + 27 28 + + + 