data_[Ba16N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0034]
_cell_length_b [14.1180]
_cell_length_c [9.0724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4N]
_chemical_formula_sum '[Ba16 N4]'
_cell_volume [1112.5370]
_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  8  0.0060  0.2251  0.7748  1.0
  Ba  Ba1  4  0.2150  0.0000  0.0312  1.0
  Ba  Ba2  4  0.2296  0.5000  0.4569  1.0
  N  N3  4  0.0000  0.1281  0.0000  1.0
]