data_[Nb6Fe2]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.0723]
_cell_length_b [8.6326]
_cell_length_c [5.1874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb3Fe]
_chemical_formula_sum '[Nb6 Fe2]'
_cell_volume [134.1119]
_cell_formula_units_Z [2]
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  0.1671  0.0478  0.2642  1.0
  Nb  Nb1  2  0.4221  0.2500  0.8381  1.0
  Fe  Fe2  2  0.2686  0.7500  0.5636  1.0
]