data_[Fe7N9]
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 [P6]
_cell_length_a [6.3307]
_cell_length_b [6.3307]
_cell_length_c [20.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [168]
_chemical_formula_structural [Fe7N9]
_chemical_formula_sum '[Fe7 N9]'
_cell_volume [726.4149]
_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  6  0.1436  0.4232  0.4317  1
  Fe  Fe1  1  0.0000  0.0000  0.3701  1
  N  N2  6  0.0841  0.2472  0.5133  1
  N  N3  3  0.0000  0.5000  0.6534  1
]