data_[C64Cl40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9655]
_cell_length_b [8.0565]
_cell_length_c [23.9667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C8Cl5]
_chemical_formula_sum '[C64 Cl40]'
_cell_volume [1924.1439]
_cell_formula_units_Z [8]
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  0.0267  0.6079  0.3813  1
  C  C1  4  0.0411  0.5685  0.2828  1
  C  C2  4  0.0419  0.5620  0.1801  1
  C  C3  4  0.1006  0.0964  0.3487  1
  C  C4  4  0.1023  0.0518  0.2458  1
  C  C5  4  0.1034  0.6023  0.3468  1
  C  C6  4  0.1099  0.5485  0.2433  1
  C  C7  4  0.1107  0.0673  0.1455  1
  C  C8  4  0.1729  0.0684  0.3114  1
  C  C9  4  0.1743  0.1510  0.4102  1
  C  C10  4  0.1767  0.0322  0.2091  1
  C  C11  4  0.3134  0.1803  0.4328  1
  C  C12  4  0.3140  0.5251  0.7406  1
  C  C13  4  0.3167  0.0690  0.3385  1
  C  C14  4  0.3814  0.5074  0.8034  1
  C  C15  4  0.3844  0.1398  0.3976  1
  Cl  Cl16  4  0.1006  0.6693  0.4566  1
  Cl  Cl17  4  0.1013  0.2004  0.4590  1
  Cl  Cl18  4  0.1306  0.5194  0.1372  1
  Cl  Cl19  4  0.1954  0.0814  0.0996  1
  Cl  Cl20  4  0.2696  0.6561  0.3846  1
  Cl  Cl21  4  0.2751  0.0128  0.7727  1
  Cl  Cl22  4  0.3887  0.6377  0.7024  1
  Cl  Cl23  4  0.3968  0.2311  0.0037  1
  Cl  Cl24  4  0.4498  0.6968  0.0744  1
  Cl  Cl25  4  0.4657  0.1032  0.6594  1
]