data_[La4Fe4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5170]
_cell_length_b [13.4553]
_cell_length_c [3.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LaFeN3]
_chemical_formula_sum '[La4 Fe4 N12]'
_cell_volume [262.7668]
_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
[
  La  La0  4  0.0000  0.3446  0.0000  1.0
  Fe  Fe1  4  0.0000  0.1511  0.5000  1.0
  N  N2  8  0.2242  0.0445  0.5000  1.0
  N  N3  4  0.2500  0.2500  0.5000  1.0
]