data_[Ba12I6N2O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2663]
_cell_length_b [12.5892]
_cell_length_c [8.5904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6I3NO2]
_chemical_formula_sum '[Ba12 I6 N2 O4]'
_cell_volume [753.8726]
_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  8  0.2255  0.1658  0.1788  1
  Ba  Ba1  4  0.2279  0.5000  0.1786  1
  I  I2  4  0.0000  0.1661  0.5000  1
  I  I3  2  0.0000  0.5000  0.5000  1
  N  N4  2  0.0000  0.0000  0.0000  1
  O  O5  4  0.0000  0.3332  0.0000  1
]