data_[Al4Fe8]
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 [9.2228]
_cell_length_b [3.0119]
_cell_length_c [5.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlFe2]
_chemical_formula_sum '[Al4 Fe8]'
_cell_volume [148.8634]
_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  4  0.1600  0.5000  0.6020  1.0
  Fe  Fe1  4  0.0114  0.0000  0.2441  1.0
  Fe  Fe2  4  0.1605  0.5000  0.0723  1.0
]