data_[Ba4Fe4N12]
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/m]
_cell_length_a [11.4347]
_cell_length_b [4.5073]
_cell_length_c [7.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaFeN3]
_chemical_formula_sum '[Ba4 Fe4 N12]'
_cell_volume [388.2788]
_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  0.1716  0.0000  0.7749  1.0
  Fe  Fe1  4  0.0320  0.5000  0.1457  1.0
  N  N2  4  0.0919  0.5000  0.3697  1.0
  N  N3  4  0.1163  0.5000  0.9709  1.0
  N  N4  4  0.1413  0.5000  0.5183  1.0
]