data_[Fe4N2F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.4270]
_cell_length_b [6.4270]
_cell_length_c [2.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Fe2NF2]
_chemical_formula_sum '[Fe4 N2 F4]'
_cell_volume [107.6857]
_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
[
  Fe  Fe0  4  0.1925  0.6925  0.5000  1
  N  N1  2  0.0000  0.0000  0.0000  1
  F  F2  4  0.1199  0.3801  0.0000  1
]