data_[Cu1H38C12S8O14]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9954]
_cell_length_b [9.2355]
_cell_length_c [9.3147]
_cell_angle_alpha [82.6541]
_cell_angle_beta [89.6204]
_cell_angle_gamma [89.8226]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH38C12(S4O7)2]
_chemical_formula_sum '[Cu1 H38 C12 S8 O14]'
_cell_volume [682.1507]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1
  H  H1  2  0.0128  0.5027  0.2781  1
  H  H2  2  0.0241  0.1753  0.6232  1
  H  H3  2  0.0579  0.6682  0.1556  1
  H  H4  2  0.0642  0.7744  0.5544  1
  H  H5  2  0.0706  0.3522  0.5229  1
  H  H6  2  0.1528  0.9671  0.0374  1
  H  H7  2  0.1939  0.0290  0.5081  1
  H  H8  2  0.1963  0.3393  0.0024  1
  H  H9  2  0.2053  0.0071  0.3196  1
  H  H10  2  0.2097  0.5246  0.1833  1
  H  H11  2  0.2225  0.5258  0.9195  1
  H  H12  2  0.3408  0.1167  0.8977  1
  H  H13  2  0.3812  0.9559  0.4370  1
  H  H14  2  0.3965  0.4264  0.0106  1
  H  H15  2  0.4051  0.8973  0.7163  1
  H  H16  2  0.4352  0.1427  0.1476  1
  H  H17  2  0.4366  0.7132  0.7991  1
  H  H18  2  0.4582  0.7943  0.0859  1
  H  H19  2  0.4810  0.1438  0.7456  1
  C  C20  2  0.0231  0.7344  0.4545  1
  C  C21  2  0.1086  0.5805  0.2339  1
  C  C22  2  0.2764  0.0321  0.4134  1
  C  C23  2  0.2836  0.4191  0.9458  1
  C  C24  2  0.4373  0.1880  0.8427  1
  C  C25  2  0.4978  0.8176  0.7631  1
  S  S26  2  0.0625  0.8604  0.8604  1
  S  S27  2  0.2039  0.6639  0.3752  1
  S  S28  2  0.3397  0.3579  0.7779  1
  S  S29  2  0.3506  0.2155  0.3717  1
  O  O30  2  0.0852  0.7123  0.8274  1
  O  O31  2  0.1111  0.1144  0.0872  1
  O  O32  2  0.1138  0.9754  0.7462  1
  O  O33  2  0.1808  0.8709  0.9964  1
  O  O34  2  0.2571  0.5352  0.4887  1
  O  O35  2  0.4512  0.2459  0.5033  1
  O  O36  2  0.4843  0.4606  0.7212  1
]