data_[Fe5N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.5507]
_cell_length_b [5.5507]
_cell_length_c [19.6877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Fe5N6]
_chemical_formula_sum '[Fe5 N6]'
_cell_volume [525.3184]
_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
[
  Fe  Fe0  3  0.1766  0.3531  0.4197  1
  Fe  Fe1  1  0.0000  0.0000  0.5451  1
  Fe  Fe2  1  0.3333  0.6667  0.5444  1
  N  N3  3  0.1673  0.3347  0.5067  1
  N  N4  1  0.0000  0.0000  0.3849  1
  N  N5  1  0.0000  0.0000  0.6230  1
  N  N6  1  0.3333  0.6667  0.6228  1
]