data_[Ba16I4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5144]
_cell_length_b [21.6073]
_cell_length_c [7.4784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba4IN]
_chemical_formula_sum '[Ba16 I4 N4]'
_cell_volume [1226.5292]
_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  0.2012  0.9271  0.6260  1.0
  Ba  Ba1  8  0.2106  0.8130  0.2173  1.0
  I  I2  4  0.0000  0.4407  0.2500  1.0
  N  N3  4  0.0000  0.1268  0.7500  1.0
]