data_[Ti8Al8Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.0015]
_cell_length_b [4.9647]
_cell_length_c [8.4440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiAlFe]
_chemical_formula_sum '[Ti8 Al8 Fe8]'
_cell_volume [335.4436]
_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
[
  Ti  Ti0  4  0.2022  0.0000  0.3349  1.0
  Ti  Ti1  4  0.3245  0.0000  0.6703  1.0
  Al  Al2  4  0.0000  0.2452  0.5889  1.0
  Al  Al3  4  0.2604  0.0000  0.9907  1.0
  Fe  Fe4  4  0.5000  0.2360  0.4081  1.0
  Fe  Fe5  2  0.0000  0.0000  0.8339  1.0
  Fe  Fe6  2  0.5000  0.0000  0.1678  1.0
]