data_ScMo3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMo3I
_chemical_formula_sum   'Sc1 Mo3 I1'
_cell_volume   115.66
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.44  0.0  0.44  1.0
  Mo  Mo3  1  0.44  0.44  0.0  1.0
  Mo  Mo4  1  0.0  0.44  0.44  1.0
  I  I0  1  0.44  0.44  0.44  1.0

data_ScMo3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScMo3I
_chemical_formula_sum   'Sc3 Mo9 I3'
_cell_volume   346.97
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  9  0.04  0.52  0.96  1.0
  I  I2  3  0.0  0.0  0.44  1.0

Sc Mo Mo Mo I
Sc Mo Mo Mo I 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - o 0 3 o o - 0 3 o o o 0 4 o o o 1 4 o o o 2 4 o o o 3 4 o o o 
ScMo3I is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded to twelve equivalent Mo(1) atoms to form distorted ScMo12 cuboctahedra that share corners with twelve equivalent Sc(1)Mo12 cuboctahedra, faces with six equivalent Sc(1)Mo12 cuboctahedra, and faces with eight equivalent I(1)Mo6 octahedra. There are a spread of Sc(1)-Mo(1) bond distances ranging from 3.00-3.89 Å. Mo(1) is bonded in a 1-coordinate geometry to four equivalent Sc(1) and two equivalent I(1) atoms. There is one shorter (2.12 Å) and one longer (2.75 Å) Mo(1)-I(1) bond length. I(1) is bonded to six equivalent Mo(1) atoms to form IMo6 octahedra that share corners with six equivalent I(1)Mo6 octahedra and faces with eight equivalent Sc(1)Mo12 cuboctahedra. The corner-sharing octahedra are not tilted.