data_[Al12Fe7]
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 [P-1]
_cell_length_a [4.7949]
_cell_length_b [6.3896]
_cell_length_c [8.7090]
_cell_angle_alpha [87.8236]
_cell_angle_beta [74.7632]
_cell_angle_gamma [82.8788]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al12Fe7]
_chemical_formula_sum '[Al12 Fe7]'
_cell_volume [255.4558]
_cell_formula_units_Z [1]
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  2  0.0099  0.2937  0.1726  1.0
  Al  Al1  2  0.0414  0.1257  0.7094  1.0
  Al  Al2  2  0.3102  0.6631  0.0325  1.0
  Al  Al3  2  0.4016  0.8127  0.4768  1.0
  Al  Al4  2  0.4138  0.4531  0.3007  1.0
  Al  Al5  2  0.4916  0.0080  0.1655  1.0
  Fe  Fe6  2  0.1395  0.1562  0.4174  1.0
  Fe  Fe7  2  0.1655  0.4809  0.5860  1.0
  Fe  Fe8  2  0.2268  0.3525  0.8800  1.0
  Fe  Fe9  1  0.0000  0.0000  0.0000  1.0
]