data_[Fe12Si4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3222]
_cell_length_b [5.8430]
_cell_length_c [5.4396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe3SiN4]
_chemical_formula_sum '[Fe12 Si4 N16]'
_cell_volume [328.0795]
_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  0.1599  0.0272  0.3582  1
  Fe  Fe1  4  0.0621  0.7500  0.6459  1
  Si  Si2  4  0.0902  0.2500  0.8265  1
  N  N3  8  0.1695  0.0073  0.7174  1
  N  N4  4  0.0679  0.7500  0.2927  1
  N  N5  4  0.0852  0.2500  0.1473  1
]