data_[Nb8Al8Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  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 [8.1595]
_cell_length_b [4.9934]
_cell_length_c [8.5133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NbAlFe]
_chemical_formula_sum '[Nb8 Al8 Fe8]'
_cell_volume [346.8665]
_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
[
  Nb  Nb0  4  0.1806  0.0000  0.3335  1.0
  Nb  Nb1  4  0.3040  0.0000  0.6650  1.0
  Al  Al2  4  0.2417  0.0000  0.0068  1.0
  Al  Al3  4  0.5000  0.2435  0.4099  1.0
  Fe  Fe4  4  0.0000  0.2402  0.5874  1.0
  Fe  Fe5  2  0.0000  0.0000  0.8297  1.0
  Fe  Fe6  2  0.5000  0.0000  0.1643  1.0
]