data_[K2Ba12N2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.0910]
_cell_length_b [14.9173]
_cell_length_c [7.8630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KBa6NO]
_chemical_formula_sum '[K2 Ba12 N2 O2]'
_cell_volume [1052.1312]
_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
[
  K  K0  2  0.0000  0.0013  0.5000  1.0
  Ba  Ba1  4  0.1116  0.7085  0.2419  1.0
  Ba  Ba2  4  0.1143  0.2927  0.2426  1.0
  Ba  Ba3  4  0.1897  0.5041  0.9086  1.0
  N  N4  2  0.0000  0.6126  0.0000  1.0
  O  O5  2  0.0000  0.3861  0.0000  1.0
]