data_[Ca8H96Cl16O112]
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
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.1558]
_cell_length_b [8.0850]
_cell_length_c [27.2621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CaH12(ClO7)2]
_chemical_formula_sum '[Ca8 H96 Cl16 O112]'
_cell_volume [2458.8988]
_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
[
  Ca  Ca0  4  0.1219  0.5226  0.0750  1
  Ca  Ca1  4  0.1220  0.9709  0.2923  1
  H  H2  4  0.0070  0.3216  0.8350  1
  H  H3  4  0.0142  0.0611  0.1968  1
  H  H4  4  0.0146  0.4243  0.9731  1
  H  H5  4  0.0159  0.1904  0.0991  1
  H  H6  4  0.0175  0.8277  0.8734  1
  H  H7  4  0.0204  0.1743  0.5983  1
  H  H8  4  0.0230  0.6172  0.9716  1
  H  H9  4  0.0357  0.1813  0.8726  1
  H  H10  4  0.0379  0.2960  0.3359  1
  H  H11  4  0.0811  0.8774  0.7356  1
  H  H12  4  0.0859  0.7198  0.5681  1
  H  H13  4  0.1062  0.2671  0.5605  1
  H  H14  4  0.1407  0.7824  0.8064  1
  H  H15  4  0.1668  0.2039  0.8009  1
  H  H16  4  0.1749  0.3611  0.6299  1
  H  H17  4  0.2053  0.2039  0.0289  1
  H  H18  4  0.2129  0.8871  0.3981  1
  H  H19  4  0.2146  0.0805  0.3950  1
  H  H20  4  0.2184  0.6689  0.4952  1
  H  H21  4  0.2219  0.6815  0.7687  1
  H  H22  4  0.2362  0.3307  0.4935  1
  H  H23  4  0.2364  0.4357  0.1695  1
  H  H24  4  0.2395  0.2935  0.2657  1
  H  H25  4  0.2404  0.8137  0.0287  1
  Cl  Cl26  4  0.0282  0.9995  0.9706  1
  Cl  Cl27  4  0.0509  0.5641  0.2298  1
  Cl  Cl28  4  0.1994  0.9326  0.1381  1
  Cl  Cl29  4  0.2213  0.4980  0.3974  1
  O  O30  4  0.0013  0.8126  0.8381  1
  O  O31  4  0.0026  0.5215  0.1822  1
  O  O32  4  0.0042  0.0973  0.2309  1
  O  O33  4  0.0062  0.7057  0.5829  1
  O  O34  4  0.0210  0.5076  0.7689  1
  O  O35  4  0.0239  0.2028  0.8373  1
  O  O36  4  0.0249  0.5218  0.9938  1
  O  O37  4  0.0402  0.2828  0.5843  1
  O  O38  4  0.0500  0.1480  0.9408  1
  O  O39  4  0.0525  0.8511  0.9407  1
  O  O40  4  0.0527  0.7444  0.2356  1
  O  O41  4  0.0733  0.9932  0.1332  1
  O  O42  4  0.0948  0.0033  0.4876  1
  O  O43  4  0.1108  0.0002  0.0124  1
  O  O44  4  0.1417  0.4951  0.3549  1
  O  O45  4  0.1549  0.5100  0.8821  1
  O  O46  4  0.1764  0.5027  0.2335  1
  O  O47  4  0.1896  0.6422  0.4281  1
  O  O48  4  0.1979  0.7523  0.1326  1
  O  O49  4  0.2022  0.3461  0.4263  1
  O  O50  4  0.2089  0.7911  0.7831  1
  O  O51  4  0.2103  0.9802  0.3752  1
  O  O52  4  0.2273  0.0049  0.5998  1
  O  O53  4  0.2352  0.6970  0.5297  1
  O  O54  4  0.2419  0.3956  0.1356  1
  O  O55  4  0.2435  0.1909  0.7833  1
  O  O56  4  0.2438  0.9766  0.1862  1
  O  O57  4  0.2467  0.3113  0.0285  1
]