data_[Al24Mo8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4649]
_cell_length_b [3.6077]
_cell_length_c [8.4055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al3Mo]
_chemical_formula_sum '[Al24 Mo8]'
_cell_volume [488.5938]
_cell_formula_units_Z [8]
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  4  0.0602  0.5000  0.4169  1.0
  Al  Al1  4  0.0657  0.0000  0.1802  1.0
  Al  Al2  4  0.0658  0.5000  0.9217  1.0
  Al  Al3  4  0.1875  0.5000  0.7210  1.0
  Al  Al4  4  0.1878  0.0000  0.4706  1.0
  Al  Al5  4  0.1889  0.0000  0.9803  1.0
  Mo  Mo6  4  0.0731  0.0000  0.6796  1.0
  Mo  Mo7  4  0.1953  0.5000  0.2285  1.0
]