data_[Fe3S2N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.1690]
_cell_length_b [19.3026]
_cell_length_c [4.1477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe3S2N]
_chemical_formula_sum '[Fe3 S2 N1]'
_cell_volume [251.8373]
_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  0.5186  0.4382  0.5883  1
  Fe  Fe1  1  0.0768  0.5000  0.0517  1
  S  S2  2  0.0601  0.3885  0.8823  1
  N  N3  1  0.6077  0.5000  0.2615  1
]