data_[Al8Fe8]
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 [P2_12_12_1]
_cell_length_a [4.6275]
_cell_length_b [4.8428]
_cell_length_c [9.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AlFe]
_chemical_formula_sum '[Al8 Fe8]'
_cell_volume [205.9372]
_cell_formula_units_Z [8]
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  0.1495  0.9716  0.8009  1
  Al  Al1  4  0.1555  0.3351  0.0550  1
  Fe  Fe2  4  0.1453  0.5101  0.3126  1
  Fe  Fe3  4  0.1986  0.1810  0.5581  1
]