data_[Li12Fe4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [4.7948]
_cell_length_b [9.5038]
_cell_length_c [4.6608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Li3FeN2]
_chemical_formula_sum '[Li12 Fe4 N8]'
_cell_volume [212.3868]
_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
[
  Li  Li0  8  0.0000  0.2570  0.2500  1.0
  Li  Li1  4  0.0000  0.5000  0.2500  1.0
  Fe  Fe2  4  0.0000  0.0000  0.2500  1.0
  N  N3  8  0.2209  0.1145  0.0000  1.0
]