data_[Fe12As4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.2550]
_cell_length_b [5.2550]
_cell_length_c [7.7496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Fe3AsN]
_chemical_formula_sum '[Fe12 As4 N4]'
_cell_volume [214.0090]
_cell_formula_units_Z [4]
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  8  0.1799  0.3201  0.5000  1.0
  Fe  Fe1  4  0.0000  0.0000  0.2500  1.0
  As  As2  4  0.0000  0.5000  0.2500  1.0
  N  N3  4  0.0000  0.0000  0.0000  1.0
]