data_Cr3MoI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3MoI
_chemical_formula_sum   'Cr3 Mo1 I1'
_cell_volume   114.62
_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
  Cr  Cr1  1  0.0  0.43  0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.43  1.0
  Cr  Cr3  1  0.43  0.0  0.0  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  I  I0  1  0.43  0.43  0.43  1.0

data_Cr3MoI
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr3MoI
_chemical_formula_sum   'Cr9 Mo3 I3'
_cell_volume   343.87
_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
  Cr  Cr0  9  0.19  0.38  0.81  1.0
  Mo  Mo1  3  0.0  0.0  0.0  1.0
  I  I2  3  0.0  0.0  0.43  1.0

Cr Cr Cr Mo I
Cr Cr Cr Mo I 0 3 o o o 0 4 o o o 0 4 o o - 0 4 - o o 1 3 o o o 1 4 o o o 1 4 o - o 1 4 - o o 2 3 o o o 2 4 o o o 2 4 o o - 2 4 o - o 3 4 o o o 
MoCr3I crystallizes in the trigonal R3m space group. Mo(1) is bonded to six equivalent Cr(1) atoms to form corner-sharing MoCr6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.08 Å) and three longer (2.77 Å) Mo(1)-Cr(1) bond lengths. Cr(1) is bonded in a 1-coordinate geometry to two equivalent Mo(1) and three equivalent I(1) atoms. There is one shorter (2.95 Å) and two longer (3.47 Å) Cr(1)-I(1) bond lengths. I(1) is bonded in a 9-coordinate geometry to nine equivalent Cr(1) atoms.