data_[Cu8H40N16O68]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.5999]
_cell_length_b [4.7929]
_cell_length_c [15.2836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2H10N4O17]
_chemical_formula_sum '[Cu8 H40 N16 O68]'
_cell_volume [1139.6045]
_cell_formula_units_Z [4]
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
[
  Cu  Cu0  8  0.1246  0.0173  0.0125  1
  H  H1  8  0.0000  0.2227  0.6790  1
  H  H2  8  0.0319  0.0599  0.6237  1
  H  H3  8  0.0513  0.4151  0.2985  1
  H  H4  8  0.2241  0.3657  0.8356  1
  H  H5  8  0.2299  0.3018  0.3281  1
  N  N6  8  0.0963  0.4249  0.5900  1
  N  N7  8  0.1704  0.0352  0.3862  1
  O  O8  8  0.0047  0.0402  0.8590  1
  O  O9  8  0.0747  0.4309  0.1323  1
  O  O10  8  0.0885  0.1529  0.5888  1
  O  O11  8  0.1257  0.4829  0.0483  1
  O  O12  8  0.1562  0.2810  0.3954  1
  O  O13  8  0.1590  0.1663  0.9293  1
  O  O14  8  0.1969  0.9777  0.3366  1
  O  O15  8  0.2449  0.0164  0.6656  1
  O  O16  4  0.0000  0.4646  0.7500  1
]