data_[Ca2H16C12S4N4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3788]
_cell_length_b [8.1756]
_cell_length_c [11.7793]
_cell_angle_alpha [92.1496]
_cell_angle_beta [101.8837]
_cell_angle_gamma [114.8155]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaH8C6S2(NO4)2]
_chemical_formula_sum '[Ca2 H16 C12 S4 N4 O16]'
_cell_volume [624.9836]
_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
[
  Ca  Ca0  2  0.0758  0.2195  0.9269  1
  H  H1  2  0.1710  0.5949  0.1996  1
  H  H2  2  0.2622  0.6193  0.0220  1
  H  H3  2  0.2667  0.9523  0.9391  1
  H  H4  2  0.2777  0.6387  0.8911  1
  H  H5  2  0.2976  0.1858  0.7485  1
  H  H6  2  0.3304  0.8047  0.2235  1
  H  H7  2  0.3696  0.0522  0.0679  1
  H  H8  2  0.4293  0.3884  0.7979  1
  C  C9  2  0.0129  0.5422  0.4492  1
  C  C10  2  0.1754  0.2213  0.2170  1
  C  C11  2  0.2157  0.7271  0.6357  1
  C  C12  2  0.3046  0.3333  0.3329  1
  C  C13  2  0.3645  0.8826  0.7281  1
  C  C14  2  0.4728  0.4348  0.5384  1
  S  S15  2  0.1919  0.7659  0.4893  1
  S  S16  2  0.2932  0.2286  0.4591  1
  N  N17  2  0.1002  0.5615  0.6552  1
  N  N18  2  0.4326  0.5083  0.3464  1
  O  O19  2  0.0771  0.0515  0.2180  1
  O  O20  2  0.1782  0.3075  0.1296  1
  O  O21  2  0.2014  0.7103  0.1684  1
  O  O22  2  0.2368  0.0032  0.0062  1
  O  O23  2  0.2451  0.5499  0.9476  1
  O  O24  2  0.3116  0.2795  0.8079  1
  O  O25  2  0.3895  0.8535  0.8347  1
  O  O26  2  0.4544  0.0328  0.6910  1
]