data_[Al20Fe12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.8331]
_cell_length_b [13.6151]
_cell_length_c [6.8648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al5Fe3]
_chemical_formula_sum '[Al20 Fe12]'
_cell_volume [427.9984]
_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  0.1066  0.1687  0.2034  1
  Al  Al1  8  0.1630  0.3999  0.3517  1
  Al  Al2  4  0.2475  0.5000  0.9929  1
  Fe  Fe3  4  0.0000  0.2478  0.5000  1
  Fe  Fe4  4  0.0000  0.3228  0.0000  1
  Fe  Fe5  4  0.1302  0.0000  0.3454  1
]