data_[Fe8Si20Mo16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.6920]
_cell_length_b [15.5188]
_cell_length_c [4.8791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Fe2Si5Mo4]
_chemical_formula_sum '[Fe8 Si20 Mo16]'
_cell_volume [582.4208]
_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
[
  Fe  Fe0  8  0.0000  0.3048  0.2500  1
  Si  Si1  8  0.0813  0.4288  0.5000  1
  Si  Si2  8  0.2038  0.2179  0.5000  1
  Si  Si3  4  0.0000  0.0000  0.2500  1
  Mo  Mo4  8  0.1150  0.1432  0.0000  1
  Mo  Mo5  8  0.2446  0.4372  0.0000  1
]