data_Al24Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34
_cell_length_b   8.34
_cell_length_c   8.34
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al24Mo5
_chemical_formula_sum   'Al24 Mo5'
_cell_volume   446.84
_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  0.94  0.11  0.89  1.0
  Al  Al1  1  0.94  0.89  0.11  1.0
  Al  Al2  1  0.69  0.89  0.89  1.0
  Al  Al3  1  0.88  0.93  0.93  1.0
  Al  Al4  1  0.11  0.94  0.89  1.0
  Al  Al5  1  0.89  0.94  0.11  1.0
  Al  Al6  1  0.93  0.88  0.93  1.0
  Al  Al7  1  0.89  0.69  0.89  1.0
  Al  Al8  1  0.93  0.93  0.88  1.0
  Al  Al9  1  0.89  0.89  0.69  1.0
  Al  Al10  1  0.89  0.11  0.94  1.0
  Al  Al11  1  0.11  0.89  0.94  1.0
  Al  Al12  1  0.37  0.32  0.68  1.0
  Al  Al13  1  0.37  0.68  0.32  1.0
  Al  Al14  1  0.45  0.5  0.5  1.0
  Al  Al15  1  0.26  0.32  0.32  1.0
  Al  Al16  1  0.32  0.37  0.68  1.0
  Al  Al17  1  0.68  0.37  0.32  1.0
  Al  Al18  1  0.32  0.26  0.32  1.0
  Al  Al19  1  0.5  0.45  0.5  1.0
  Al  Al20  1  0.32  0.32  0.26  1.0
  Al  Al21  1  0.5  0.5  0.45  1.0
  Al  Al22  1  0.68  0.32  0.37  1.0
  Al  Al23  1  0.32  0.68  0.37  1.0
  Mo  Mo24  1  0.77  0.77  0.23  1.0
  Mo  Mo25  1  0.77  0.23  0.77  1.0
  Mo  Mo26  1  0.05  0.05  0.05  1.0
  Mo  Mo27  1  0.23  0.77  0.77  1.0
  Mo  Mo28  1  0.0  0.0  0.0  1.0

data_Al24Mo5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.62
_cell_length_b   13.62
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al24Mo5
_chemical_formula_sum   'Al72 Mo15'
_cell_volume   1340.52
_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  0.13  0.04  0.98  1.0
  Al  Al1  18  0.2  0.44  0.12  1.0
  Al  Al2  9  0.02  0.98  0.91  1.0
  Al  Al3  9  0.02  0.03  0.48  1.0
  Al  Al4  9  0.02  0.04  0.3  1.0
  Al  Al5  9  0.06  0.13  0.82  1.0
  Mo  Mo6  9  0.18  0.36  0.59  1.0
  Mo  Mo7  3  0.0  0.0  0.0  1.0
  Mo  Mo8  3  0.0  0.0  0.05  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 Mo Mo Mo Mo Mo
Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Mo Mo Mo Mo Mo 0 10 o o o 0 25 o o o 1 5 o o o 1 24 o o o 2 3 o o o 3 6 o o o 3 8 o o o 4 11 o o o 4 27 o o o 5 24 o o o 6 8 o o o 6 7 o o o 8 9 o o o 10 25 o o o 11 27 o o o 12 16 o o o 13 23 o o o 14 19 o o o 14 21 o o o 15 18 o o o 15 20 o o o 17 22 o o o 18 20 o o o 19 21 o o o 26 28 o o o 