data_[Fe4N3]
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 [Pmm2]
_cell_length_a [3.5643]
_cell_length_b [6.6526]
_cell_length_c [16.8916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Fe4N3]
_chemical_formula_sum '[Fe4 N3]'
_cell_volume [400.5268]
_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  2  0.0000  0.2446  0.4949  1
  Fe  Fe1  1  0.5000  0.0000  0.4706  1
  Fe  Fe2  1  0.5000  0.5000  0.5496  1
  N  N3  2  0.5000  0.2393  0.5262  1
  N  N4  1  0.0000  0.0000  0.4376  1
]