data_[Mg8Fe4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1416]
_cell_length_b [4.3123]
_cell_length_c [6.2590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2FeN2]
_chemical_formula_sum '[Mg8 Fe4 N8]'
_cell_volume [239.4763]
_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
[
  Mg  Mg0  4  0.0318  0.0000  0.7531  1.0
  Mg  Mg1  4  0.1773  0.5000  0.5920  1.0
  Fe  Fe2  4  0.1313  0.5000  0.1254  1.0
  N  N3  4  0.0229  0.5000  0.7887  1.0
  N  N4  4  0.1802  0.0000  0.6061  1.0
]