data_[C21I18]
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 [R-3m]
_cell_length_a [6.3199]
_cell_length_b [6.3199]
_cell_length_c [33.4068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C7I6]
_chemical_formula_sum '[C21 I18]'
_cell_volume [1155.5303]
_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  18  0.0781  0.1561  0.4591  1
  C  C1  3  -0.0000  -0.0000  0.5000  1
  I  I2  6  0.0000  0.0000  0.1228  1
  I  I3  6  0.0000  0.0000  0.2107  1
  I  I4  6  0.0000  0.0000  0.2952  1
]