data_[Ta8Al8Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.0500]
_cell_length_b [4.9505]
_cell_length_c [8.4617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TaAlFe]
_chemical_formula_sum '[Ta8 Al8 Fe8]'
_cell_volume [337.2114]
_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
[
  Ta  Ta0  4  0.1966  0.0000  0.3349  1.0
  Ta  Ta1  4  0.3198  0.0000  0.6669  1.0
  Al  Al2  4  0.0000  0.2424  0.5898  1.0
  Al  Al3  4  0.2579  0.0000  0.9936  1.0
  Fe  Fe4  4  0.5000  0.2401  0.4120  1.0
  Fe  Fe5  2  0.0000  0.0000  0.8352  1.0
  Fe  Fe6  2  0.5000  0.0000  0.1705  1.0
]