data_[Ba2Fe2N6]
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 [P2_1/m]
_cell_length_a [3.5255]
_cell_length_b [5.8269]
_cell_length_c [8.2699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaFeN3]
_chemical_formula_sum '[Ba2 Fe2 N6]'
_cell_volume [169.8502]
_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  2  0.0191  0.2500  0.2059  1
  Fe  Fe1  2  0.4963  0.2500  0.8271  1
  N  N2  2  0.0049  0.7500  0.1339  1
  N  N3  2  0.4439  0.7500  0.5187  1
  N  N4  2  0.4916  0.7500  0.3797  1
]