data_[Fe20Si4B8]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5002]
_cell_length_b [5.5002]
_cell_length_c [10.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Fe5SiB2]
_chemical_formula_sum '[Fe20 Si4 B8]'
_cell_volume [311.2353]
_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  16  0.1689  0.3311  0.3634  1
  Fe  Fe1  4  0.0000  0.0000  0.0000  1
  Si  Si2  4  0.0000  0.0000  0.2500  1
  B  B3  8  0.1194  0.3806  0.0000  1
]