data_[Al4Fe4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.3462]
_cell_length_b [6.2380]
_cell_length_c [4.9506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AlFeN2]
_chemical_formula_sum '[Al4 Fe4 N8]'
_cell_volume [165.1021]
_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
[
  Al  Al0  4  0.0885  0.1234  0.0029  1
  Fe  Fe1  4  0.0741  0.6259  0.9996  1
  N  N2  4  0.0801  0.6295  0.3769  1
  N  N3  4  0.0899  0.1240  0.3905  1
]