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 [Pmc2_1]
_cell_length_a [4.0718]
_cell_length_b [7.5800]
_cell_length_c [5.8385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaFeN3]
_chemical_formula_sum '[Ba2 Fe2 N6]'
_cell_volume [180.1975]
_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  0.0000  0.2840  0.7246  1.0
  Fe  Fe1  2  0.5000  0.3758  0.2306  1.0
  N  N2  2  0.5000  0.0058  0.7811  1.0
  N  N3  2  0.5000  0.1503  0.2793  1.0
  N  N4  2  0.5000  0.4979  0.9844  1.0
]