data_Al24Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al24Si5
_chemical_formula_sum   'Al24 Si5'
_cell_volume   489.79
_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
  Al  Al0  1  0.06  0.04  0.96  1.0
  Al  Al1  1  0.06  0.96  0.04  1.0
  Al  Al2  1  0.87  0.96  0.96  1.0
  Al  Al3  1  0.9  0.01  0.01  1.0
  Al  Al4  1  0.04  0.06  0.96  1.0
  Al  Al5  1  0.96  0.06  0.04  1.0
  Al  Al6  1  0.01  0.9  0.01  1.0
  Al  Al7  1  0.96  0.87  0.96  1.0
  Al  Al8  1  0.01  0.01  0.9  1.0
  Al  Al9  1  0.96  0.96  0.87  1.0
  Al  Al10  1  0.96  0.04  0.06  1.0
  Al  Al11  1  0.04  0.96  0.06  1.0
  Al  Al12  1  0.38  0.36  0.64  1.0
  Al  Al13  1  0.38  0.64  0.36  1.0
  Al  Al14  1  0.58  0.6  0.6  1.0
  Al  Al15  1  0.55  0.36  0.36  1.0
  Al  Al16  1  0.36  0.38  0.64  1.0
  Al  Al17  1  0.64  0.38  0.36  1.0
  Al  Al18  1  0.36  0.55  0.36  1.0
  Al  Al19  1  0.6  0.58  0.6  1.0
  Al  Al20  1  0.36  0.36  0.55  1.0
  Al  Al21  1  0.6  0.6  0.58  1.0
  Al  Al22  1  0.64  0.36  0.38  1.0
  Al  Al23  1  0.36  0.64  0.38  1.0
  Si  Si24  1  0.44  0.44  0.56  1.0
  Si  Si25  1  0.44  0.56  0.44  1.0
  Si  Si26  1  0.52  0.52  0.52  1.0
  Si  Si27  1  0.56  0.44  0.44  1.0
  Si  Si28  1  0.0  0.0  0.0  1.0

data_Al24Si5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.05
_cell_length_b   14.05
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al24Si5
_chemical_formula_sum   'Al72 Si15'
_cell_volume   1469.36
_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
  Al  Al0  18  0.02  0.06  0.02  1.0
  Al  Al1  18  0.18  0.08  0.46  1.0
  Al  Al2  9  0.01  0.01  0.6  1.0
  Al  Al3  9  0.03  0.06  0.93  1.0
  Al  Al4  9  0.04  0.07  0.97  1.0
  Al  Al5  9  0.12  0.06  0.43  1.0
  Si  Si6  9  0.08  0.04  0.48  1.0
  Si  Si7  3  0.0  0.0  0.0  1.0
  Si  Si8  3  0.0  0.0  0.52  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Si Si Si Si Si
Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Si Si Si Si Si 0 4 o o o 0 8 o o o 0 28 o o + 1 11 o o o 1 6 o o o 1 28 o + o 2 3 o + + 2 28 + + + 3 5 o o o 3 10 o o o 3 28 + o o 4 8 o o o 4 28 o o + 5 10 o o o 5 28 + o o 6 7 - o - 6 11 o o o 6 28 o + o 7 28 + + + 8 9 - - o 8 28 o o + 9 28 + + + 10 28 + o o 11 28 o + o 12 16 o o o 12 20 o o o 13 23 o o o 13 18 o o o 14 19 o o o 14 21 o o o 14 26 o o o 15 27 o o o 15 22 o o o 15 17 o o o 16 20 o o o 17 22 o o o 18 23 o o o 18 25 o o o 19 21 o o o 19 26 o o o 20 24 o o o 21 26 o o o 