data_[Zr24Fe12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5647]
_cell_length_b [5.5131]
_cell_length_c [13.6971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2FeN]
_chemical_formula_sum '[Zr24 Fe12 N12]'
_cell_volume [701.2948]
_cell_formula_units_Z [12]
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
[
  Zr  Zr0  8  0.0422  0.4172  0.8823  1
  Zr  Zr1  8  0.1151  0.0867  0.0954  1
  Zr  Zr2  8  0.2193  0.9170  0.9046  1
  Fe  Fe3  8  0.2478  0.3369  0.2499  1
  Fe  Fe4  4  0.0000  0.0805  0.2500  1
  N  N5  8  0.0800  0.2600  0.4998  1
  N  N6  4  0.2500  0.2500  0.0000  1
]