data_[Nb3Fe3B3]
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 [P-62m]
_cell_length_a [5.9940]
_cell_length_b [5.9940]
_cell_length_c [3.2004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [NbFeB]
_chemical_formula_sum '[Nb3 Fe3 B3]'
_cell_volume [99.5814]
_cell_formula_units_Z [3]
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  3  0.0000  0.4115  0.5000  1.0
  Fe  Fe1  3  0.0000  0.7619  0.0000  1.0
  B  B2  2  0.3333  0.6667  0.0000  1.0
  B  B3  1  0.0000  0.0000  0.5000  1.0
]