data_[Mg2Fe4N4]
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 [Pmma]
_cell_length_a [3.5078]
_cell_length_b [19.3341]
_cell_length_c [5.2186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Mg(FeN)2]
_chemical_formula_sum '[Mg2 Fe4 N4]'
_cell_volume [353.9251]
_cell_formula_units_Z [2]
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  2  0.2500  0.5000  0.2470  1
  Fe  Fe1  4  0.2500  0.3933  0.8494  1
  N  N2  4  0.2500  0.3879  0.2067  1
]