data_[Si12Mo20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.6918]
_cell_length_b [9.6918]
_cell_length_c [4.9356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Si3Mo5]
_chemical_formula_sum '[Si12 Mo20]'
_cell_volume [463.6082]
_cell_formula_units_Z [4]
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
[
  Si  Si0  8  0.1674  0.3326  0.0000  1.0
  Si  Si1  4  0.0000  0.0000  0.2500  1.0
  Mo  Mo2  16  0.0765  0.2239  0.5000  1.0
  Mo  Mo3  4  0.0000  0.5000  0.2500  1.0
]