data_[Cu12Mo4H96C32S12I12N8O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.0325]
_cell_length_b [10.0140]
_cell_length_c [15.0957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3MoH24C8S3I3N2O]
_chemical_formula_sum '[Cu12 Mo4 H96 C32 S12 I12 N8 O4]'
_cell_volume [2808.4066]
_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  4  0.1165  0.6736  0.7785  1
  Cu  Cu1  4  0.2840  0.6917  0.7015  1
  Cu  Cu2  4  0.2849  0.6942  0.9431  1
  Mo  Mo3  4  0.2233  0.6484  0.3052  1
  H  H4  4  0.0120  0.1977  0.5604  1
  H  H5  4  0.0128  0.2326  0.4434  1
  H  H6  4  0.0248  0.1345  0.0254  1
  H  H7  4  0.1017  0.0306  0.5557  1
  H  H8  4  0.1044  0.0738  0.4405  1
  H  H9  4  0.1223  0.2027  0.6737  1
  H  H10  4  0.1256  0.1989  0.9024  1
  H  H11  4  0.1344  0.0698  0.9865  1
  H  H12  4  0.1459  0.1306  0.1450  1
  H  H13  4  0.1858  0.0744  0.5284  1
  H  H14  4  0.2058  0.2315  0.6404  1
  H  H15  4  0.2062  0.1867  0.9910  1
  H  H16  4  0.3288  0.1955  0.2729  1
  H  H17  4  0.3312  0.1957  0.3926  1
  H  H18  4  0.3385  0.1493  0.8348  1
  H  H19  4  0.4226  0.0347  0.2955  1
  H  H20  4  0.4243  0.0347  0.4151  1
  H  H21  4  0.4394  0.2335  0.2199  1
  H  H22  4  0.4451  0.1074  0.7762  1
  H  H23  4  0.4458  0.2362  0.4999  1
  H  H24  4  0.4494  0.1061  0.9445  1
  H  H25  4  0.4760  0.7202  0.5433  1
  H  H26  4  0.4797  0.7202  0.6990  1
  H  H27  4  0.4936  0.5654  0.1235  1
  C  C28  4  0.0350  0.2401  0.0143  1
  C  C29  4  0.1277  0.0928  0.5125  1
  C  C30  4  0.1478  0.1736  0.9735  1
  C  C31  4  0.1495  0.2376  0.1306  1
  C  C32  4  0.3514  0.2440  0.3379  1
  C  C33  4  0.4478  0.0784  0.3614  1
  C  C34  4  0.4616  0.2125  0.7829  1
  C  C35  4  0.4655  0.2113  0.9464  1
  S  S36  4  0.1678  0.7458  0.1694  1
  S  S37  4  0.1692  0.7402  0.4136  1
  S  S38  4  0.3409  0.7254  0.3371  1
  I  I39  4  0.0137  0.5148  0.7553  1
  I  I40  4  0.3370  0.5267  0.0632  1
  I  I41  4  0.3386  0.5321  0.6073  1
  N  N42  4  0.1148  0.2365  0.5329  1
  N  N43  4  0.4315  0.2254  0.3572  1
  O  O44  4  0.2181  0.0251  0.8024  1
]