data_MoPd3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPd3I
_chemical_formula_sum   'Mo1 Pd3 I1'
_cell_volume   121.12
_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
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.47  0.0  0.47  1.0
  Pd  Pd3  1  0.47  0.47  0.0  1.0
  Pd  Pd4  1  0.0  0.47  0.47  1.0
  I  I0  1  0.47  0.47  0.47  1.0

data_MoPd3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoPd3I
_chemical_formula_sum   'Mo3 Pd9 I3'
_cell_volume   363.36
_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
  Mo  Mo0  3  0.0  0.0  0.0  1.0
  Pd  Pd1  9  0.02  0.51  0.98  1.0
  I  I2  3  0.0  0.0  0.47  1.0

Mo Pd Pd Pd I
Mo Pd Pd Pd I 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 4 o o o 1 4 o - o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 - o o 3 4 o o o 
MoPd3I is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded to nine equivalent Pd(1) atoms to form distorted MoPd9 cuboctahedra that share corners with six equivalent Mo(1)Pd9 cuboctahedra, edges with six equivalent Mo(1)Pd9 cuboctahedra, edges with three equivalent I(1)Pd6 octahedra, and faces with four equivalent I(1)Pd6 octahedra. There are three shorter (3.32 Å) and six longer (3.50 Å) Mo(1)-Pd(1) bond lengths. Pd(1) is bonded in a distorted linear geometry to three equivalent Mo(1) and two equivalent I(1) atoms. There is one shorter (2.34 Å) and one longer (2.60 Å) Pd(1)-I(1) bond length. I(1) is bonded to six equivalent Pd(1) atoms to form IPd6 octahedra that share corners with six equivalent I(1)Pd6 octahedra, edges with three equivalent Mo(1)Pd9 cuboctahedra, and faces with four equivalent Mo(1)Pd9 cuboctahedra. The corner-sharing octahedra are not tilted.