data_[Ba16Fe6N16]
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 [19.8036]
_cell_length_b [5.7153]
_cell_length_c [7.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Fe3N8]
_chemical_formula_sum '[Ba16 Fe6 N16]'
_cell_volume [857.5889]
_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
[
  Ba  Ba0  4  0.0302  0.0000  0.2714  1.0
  Ba  Ba1  4  0.1002  0.5000  0.9483  1.0
  Ba  Ba2  4  0.1673  0.5000  0.4691  1.0
  Ba  Ba3  4  0.2025  0.0000  0.8042  1.0
  Fe  Fe4  4  0.1870  0.0000  0.2022  1.0
  Fe  Fe5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.0220  0.5000  0.3005  1.0
  N  N7  4  0.1113  0.0000  0.0228  1.0
  N  N8  4  0.1792  0.0000  0.4159  1.0
  N  N9  4  0.2290  0.5000  0.8326  1.0
]