data_[Al16Si8Mo8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.0338]
_cell_length_b [8.2476]
_cell_length_c [8.4822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Al2SiMo]
_chemical_formula_sum '[Al16 Si8 Mo8]'
_cell_volume [492.0684]
_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  0.1789  0.4871  0.0095  1
  Al  Al1  4  0.1959  0.2297  0.7780  1
  Al  Al2  4  0.2075  0.0322  0.5270  1
  Al  Al3  4  0.2336  0.2769  0.2439  1
  Si  Si4  4  0.0786  0.9619  0.2536  1
  Si  Si5  2  0.0000  0.1084  0.0000  1
  Si  Si6  2  0.0000  0.3028  0.5000  1
  Mo  Mo7  4  0.0248  0.5270  0.7141  1
  Mo  Mo8  2  0.0000  0.7608  0.5000  1
  Mo  Mo9  2  0.0000  0.7983  0.0000  1
]