data_CI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CI
_chemical_formula_sum   'C3 I3'
_cell_volume   128.7
_cell_formula_units_Z   3
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
  C  C0  1  0.52  0.0  0.52  1.0
  C  C1  1  0.52  0.52  0.0  1.0
  C  C2  1  0.0  0.52  0.52  1.0
  I  I3  1  0.0  0.52  0.0  1.0
  I  I4  1  0.0  0.0  0.52  1.0
  I  I5  1  0.52  0.0  0.0  1.0

data_CI
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CI
_chemical_formula_sum   'C9 I9'
_cell_volume   386.09
_cell_formula_units_Z   9
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
  C  C0  9  0.17  0.35  0.35  1.0
  I  I1  9  0.02  0.51  0.51  1.0

C C C I I I
C C C I I I 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o o + 1 3 o o o 1 3 + o o 1 5 o o o 1 5 o + o 2 4 o o o 2 4 o + o 2 3 o o o 2 3 o o + 
CI1 is alpha Niobium phosphide-like structured and crystallizes in the trigonal R3m space group. C(1) is bonded in a square co-planar geometry to four equivalent I(1) atoms. There are two shorter (2.40 Å) and two longer (2.65 Å) C(1)-I(1) bond lengths. I(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms.