data_[Nb3Al1Fe8]
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 [P3m1]
_cell_length_a [4.8037]
_cell_length_b [4.8037]
_cell_length_c [7.8256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb3AlFe8]
_chemical_formula_sum '[Nb3 Al1 Fe8]'
_cell_volume [156.3853]
_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
[
  Nb  Nb0  1  0.0000  0.0000  0.0663  1.0
  Nb  Nb1  1  0.0000  0.0000  0.4431  1.0
  Nb  Nb2  1  0.3333  0.6667  0.9228  1.0
  Al  Al3  1  0.3333  0.6667  0.5571  1.0
  Fe  Fe4  3  0.0054  0.5027  0.2512  1.0
  Fe  Fe5  3  0.3305  0.1652  0.7500  1.0
  Fe  Fe6  1  0.6667  0.3333  0.0073  1.0
  Fe  Fe7  1  0.6667  0.3333  0.4998  1.0
]