data_PdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   3.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdO3
_chemical_formula_sum   'Pd1 O3'
_cell_volume   35.15
_cell_formula_units_Z   1
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  Pd3  1  0.6  0.6  0.6  1.0
  O  O0  1  0.9  0.9  0.9  1.0
  O  O1  1  0.3  0.3  0.3  1.0
  O  O2  1  0.0  0.0  0.0  1.0

data_PdO3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PdO3
_chemical_formula_sum   'Pd3 O9'
_cell_volume   105.44
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.4  1.0
  O  O1  3  0.0  0.0  0.0  1.0
  O  O2  3  0.0  0.0  0.1  1.0
  O  O3  3  0.0  0.0  0.7  1.0

Pd O O O
Pd O O O 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 + + + 1 2 + + o 1 2 + o + 1 2 o + + 2 3 o o + 2 3 o + o 2 3 + o o 
PdO3 crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 11-coordinate geometry to three equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. All Pd(1)-O(3) bond lengths are 2.21 Å. There are three shorter (2.14 Å) and one longer (2.70 Å) Pd(1)-O(1) bond length. There are three shorter (2.14 Å) and one longer (2.70 Å) Pd(1)-O(2) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Pd(1) and one O(3) atom. The O(1)-O(3) bond length is 0.90 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Pd(1) atoms. In the third O site, O(3) is bonded in a single-bond geometry to three equivalent Pd(1) and one O(1) atom.