data_[Al8Fe4N12]
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 [Cmc2_1]
_cell_length_a [9.5115]
_cell_length_b [5.4961]
_cell_length_c [5.0897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Al2FeN3]
_chemical_formula_sum '[Al8 Fe4 N12]'
_cell_volume [266.0704]
_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  8  0.1679  0.1644  0.0079  1
  Fe  Fe1  4  0.0000  0.3306  0.5131  1
  N  N2  8  0.1729  0.1613  0.6329  1
  N  N3  4  0.0000  0.3188  0.1174  1
]