data_BaCd3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd3O
_chemical_formula_sum   'Ba1 Cd3 O1'
_cell_volume   135.28
_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
  Ba  Ba0  1  0.57  0.57  0.57  1.0
  Cd  Cd2  1  0.0  0.57  0.0  1.0
  Cd  Cd3  1  0.0  0.0  0.57  1.0
  Cd  Cd4  1  0.57  0.0  0.0  1.0
  O  O1  1  0.0  0.0  0.0  1.0

data_BaCd3O
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCd3O
_chemical_formula_sum   'Ba3 Cd9 O3'
_cell_volume   405.85
_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
  Ba  Ba0  3  0.0  0.0  0.57  1.0
  Cd  Cd1  9  0.04  0.52  0.52  1.0
  O  O2  3  0.0  0.0  0.0  1.0

Ba Cd Cd Cd O
Ba Cd Cd Cd O 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o + 0 3 o + o 0 3 o + + 0 4 + + + 1 4 o + o 2 4 o o + 3 4 + o o 
BaCd3O is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent Cd(1) atoms to form a mixture of distorted face and corner-sharing BaCd12 cuboctahedra. There are a spread of Ba(1)-Cd(1) bond distances ranging from 3.15-4.11 Å. Cd(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one O(1) atom. The Cd(1)-O(1) bond length is 2.22 Å. O(1) is bonded in a 3-coordinate geometry to three equivalent Cd(1) atoms.