data_[Ba4Fe4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.0765]
_cell_length_b [10.0114]
_cell_length_c [4.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaFeN2]
_chemical_formula_sum '[Ba4 Fe4 N8]'
_cell_volume [261.2995]
_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
[
  Ba  Ba0  4  0.0000  0.1548  0.2500  1
  Fe  Fe1  4  0.0000  0.4958  0.7500  1
  N  N2  8  0.1830  0.4040  0.0935  1
]