data_[H72N18Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.1127]
_cell_length_b [8.1127]
_cell_length_c [21.1899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [H12N3Cl]
_chemical_formula_sum '[H72 N18 Cl6]'
_cell_volume [1207.7985]
_cell_formula_units_Z [6]
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
[
  H  H0  18  0.0096  0.7898  0.5357  1
  H  H1  18  0.0110  0.2619  0.6539  1
  H  H2  18  0.0591  0.2420  0.9574  1
  H  H3  18  0.1555  0.4439  0.0071  1
  N  N4  18  0.0257  0.3948  0.6634  1
  Cl  Cl5  6  0.0000  0.0000  0.1097  1
]