data_[Ba12Nb6Zn6O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  Zn  1.6500  1.3500  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9174]
_cell_length_b [5.9174]
_cell_length_c [29.5797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2NbZnO6]
_chemical_formula_sum '[Ba12 Nb6 Zn6 O36]'
_cell_volume [896.9779]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1315  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2855  1.0
  Nb  Nb2  6  0.0000  0.0000  0.4066  1.0
  Zn  Zn3  3  -0.0000  -0.0000  0.5000  1.0
  Zn  Zn4  3  0.0000  0.0000  0.0000  1.0
  O  O5  18  0.0064  0.5032  0.2919  1.0
  O  O6  18  0.0258  0.5129  0.1228  1.0
]