data_Ba5Al24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.43
_cell_length_b   9.43
_cell_length_c   9.43
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Al24
_chemical_formula_sum   'Ba5 Al24'
_cell_volume   646.47
_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
  Ba  Ba24  1  0.39  0.61  0.39  1.0
  Ba  Ba25  1  0.61  0.39  0.39  1.0
  Ba  Ba26  1  0.39  0.39  0.61  1.0
  Ba  Ba27  1  0.06  0.06  0.06  1.0
  Ba  Ba28  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.99  0.01  0.22  1.0
  Al  Al1  1  0.01  0.99  0.22  1.0
  Al  Al2  1  0.99  0.99  0.67  1.0
  Al  Al3  1  0.45  0.45  0.22  1.0
  Al  Al4  1  0.99  0.67  0.99  1.0
  Al  Al5  1  0.45  0.22  0.45  1.0
  Al  Al6  1  0.01  0.22  0.99  1.0
  Al  Al7  1  0.99  0.22  0.01  1.0
  Al  Al8  1  0.22  0.01  0.99  1.0
  Al  Al9  1  0.22  0.99  0.01  1.0
  Al  Al10  1  0.22  0.45  0.45  1.0
  Al  Al11  1  0.67  0.99  0.99  1.0
  Al  Al12  1  0.48  0.52  0.75  1.0
  Al  Al13  1  0.52  0.48  0.75  1.0
  Al  Al14  1  0.93  0.93  0.7  1.0
  Al  Al15  1  0.52  0.52  0.14  1.0
  Al  Al16  1  0.93  0.7  0.93  1.0
  Al  Al17  1  0.52  0.14  0.52  1.0
  Al  Al18  1  0.52  0.75  0.48  1.0
  Al  Al19  1  0.48  0.75  0.52  1.0
  Al  Al20  1  0.75  0.52  0.48  1.0
  Al  Al21  1  0.75  0.48  0.52  1.0
  Al  Al22  1  0.14  0.52  0.52  1.0
  Al  Al23  1  0.7  0.93  0.93  1.0

data_Ba5Al24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.41
_cell_length_b   15.41
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba5Al24
_chemical_formula_sum   'Ba15 Al72'
_cell_volume   1939.41
_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
  Ba  Ba0  9  0.15  0.07  0.46  1.0
  Ba  Ba1  3  0.0  0.0  -0.0  1.0
  Ba  Ba2  3  0.0  0.0  0.06  1.0
  Al  Al3  18  0.15  0.07  0.07  1.0
  Al  Al4  18  0.17  0.07  0.58  1.0
  Al  Al5  9  0.08  0.15  0.38  1.0
  Al  Al6  9  0.08  0.16  0.85  1.0
  Al  Al7  9  0.09  0.54  0.06  1.0
  Al  Al8  9  0.11  0.22  0.89  1.0

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