data_[Ba4Fe4As4N2]
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
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3122]
_cell_length_b [4.0605]
_cell_length_c [7.6267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Fe2As2N]
_chemical_formula_sum '[Ba4 Fe4 As4 N2]'
_cell_volume [292.8972]
_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  0.0569  0.5000  0.3136  1.0
  Fe  Fe1  4  0.1727  0.0000  0.0555  1.0
  As  As2  4  0.2021  0.0000  0.7721  1.0
  N  N3  2  0.0000  0.0000  0.0000  1.0
]