data_[Al12Fe4Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I4cm]
_cell_length_a [6.0632]
_cell_length_b [6.0632]
_cell_length_c [9.5589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Al3FeSi2]
_chemical_formula_sum '[Al12 Fe4 Si8]'
_cell_volume [351.4122]
_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
[
  Al  Al0  8  0.1616  0.3384  0.1451  1.0
  Al  Al1  4  0.0000  0.0000  0.4977  1.0
  Fe  Fe2  4  0.0000  0.0000  0.2543  1.0
  Si  Si3  8  0.1466  0.6466  0.3539  1.0
]