data_[C6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5210]
_cell_length_b [6.9453]
_cell_length_c [3.5407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [C3I]
_chemical_formula_sum '[C6 I2]'
_cell_volume [135.7697]
_cell_formula_units_Z [2]
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  4  0.2361  0.5000  0.0000  1
  C  C1  2  0.0000  0.5000  0.0000  1
  I  I2  2  0.0000  0.0000  0.5000  1
]