data_[Pd6O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9365]
_cell_length_b [20.0968]
_cell_length_c [20.0968]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PdO2]
_chemical_formula_sum '[Pd6 O12]'
_cell_volume [1027.1081]
_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
[
  Pd  Pd0  1  0.0113  0.1765  0.5770  1
  Pd  Pd1  1  0.4813  0.8711  0.4293  1
  Pd  Pd2  1  0.4847  0.0364  0.5200  1
  Pd  Pd3  1  0.9672  0.9628  0.3900  1
  Pd  Pd4  1  0.9796  0.0958  0.6540  1
  Pd  Pd5  1  0.9830  0.9476  0.5660  1
  O  O6  1  0.1267  0.0311  0.3458  1
  O  O7  1  0.1764  0.1554  0.4688  1
  O  O8  1  0.4625  0.7895  0.3110  1
  O  O9  1  0.4640  0.7186  0.2890  1
  O  O10  1  0.5037  0.7124  0.4016  1
  O  O11  1  0.5088  0.7814  0.4555  1
  O  O12  1  0.8599  0.0729  0.3333  1
  O  O13  1  0.9116  0.1726  0.4296  1
  O  O14  1  0.9751  0.2443  0.6934  1
  O  O15  1  0.9752  0.2089  0.7339  1
  O  O16  1  0.9818  0.0490  0.7245  1
  O  O17  1  0.9829  0.9738  0.6774  1
]