data_[Nb12Fe80B24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7147]
_cell_length_b [10.7147]
_cell_length_c [10.7147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Nb3(Fe10B3)2]
_chemical_formula_sum '[Nb12 Fe80 B24]'
_cell_volume [1230.1010]
_cell_formula_units_Z [4]
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  8  0.2500  0.2500  0.2500  1
  Nb  Nb1  4  0.0000  0.0000  0.0000  1
  Fe  Fe2  48  0.0000  0.1733  0.1733  1
  Fe  Fe3  32  0.1156  0.1156  0.3844  1
  B  B4  24  0.0000  0.0000  0.2713  1
]