data_[Al16Mo6]
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 [9.2324]
_cell_length_b [3.6542]
_cell_length_c [10.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al8Mo3]
_chemical_formula_sum '[Al16 Mo6]'
_cell_volume [334.2965]
_cell_formula_units_Z [2]
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  0.0398  0.5000  0.8209  1.0
  Al  Al1  4  0.1318  0.5000  0.4583  1.0
  Al  Al2  4  0.1865  0.0000  0.2779  1.0
  Al  Al3  4  0.2277  0.5000  0.0902  1.0
  Mo  Mo4  4  0.0946  0.0000  0.6595  1.0
  Mo  Mo5  2  0.0000  0.0000  0.0000  1.0
]