data_C5I3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C5I3
_chemical_formula_sum   'C5 I3'
_cell_volume   140.37
_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
  C  C0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.74  0.32  0.0  1.0
  C  C2  1  0.74  0.68  0.0  1.0
  C  C3  1  0.69  0.0  0.52  1.0
  C  C4  1  0.25  0.0  0.52  1.0
  I  I5  1  0.47  0.0  0.0  1.0
  I  I6  1  0.47  0.65  0.52  1.0
  I  I7  1  0.47  0.35  0.52  1.0

data_C5I3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   6.94
_cell_length_c   7.5
_cell_angle_alpha   117.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C5I3
_chemical_formula_sum   'C5 I3'
_cell_volume   140.37
_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
  C  C0  1  -0.0  0.32  0.06  1.0
  C  C1  1  0.0  0.0  0.0  1.0
  C  C2  1  0.0  0.68  0.41  1.0
  C  C3  1  0.52  0.0  0.25  1.0
  C  C4  1  0.52  0.0  0.69  1.0
  I  I5  1  -0.0  0.0  0.47  1.0
  I  I6  1  0.52  0.35  0.82  1.0
  I  I7  1  0.52  0.65  0.13  1.0

C C C C C I I I
C C C C C I I I 0 2 - - o 0 4 o o - 0 4 o o o 1 5 o o o 1 7 o o - 1 7 o o o 1 2 o o o 1 3 o o - 1 3 o o o 2 7 o o - 2 7 o o o 2 6 o o - 2 6 o o o 3 6 o - o 3 5 o o o 3 5 o o + 4 5 o o o 4 5 o o + 4 7 o o o 6 7 o o o 