data_[Al4In2Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6633]
_cell_length_b [3.6633]
_cell_length_c [11.5659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Al2InFe2]
_chemical_formula_sum '[Al4 In2 Fe4]'
_cell_volume [155.2110]
_cell_formula_units_Z [2]
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  0.0000  0.5000  0.2500  1
  In  In1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.0000  0.0000  0.4012  1
]