data_[K2Mo4H58C18O22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7553]
_cell_length_b [9.0740]
_cell_length_c [14.2983]
_cell_angle_alpha [71.7448]
_cell_angle_beta [87.1820]
_cell_angle_gamma [73.9334]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KMo2H29C9O11]
_chemical_formula_sum '[K2 Mo4 H58 C18 O22]'
_cell_volume [917.4500]
_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
[
  K  K0  2  0.0546  0.3884  0.6456  1
  Mo  Mo1  2  0.3150  0.5329  0.1946  1
  Mo  Mo2  2  0.4103  0.7286  0.2740  1
  H  H3  2  0.0225  0.0126  0.1532  1
  H  H4  2  0.0398  0.4059  0.1106  1
  H  H5  2  0.0633  0.1054  0.5121  1
  H  H6  2  0.0666  0.9778  0.6800  1
  H  H7  2  0.0704  0.1152  0.8899  1
  H  H8  2  0.0875  0.6542  0.7827  1
  H  H9  2  0.0883  0.8069  0.5937  1
  H  H10  2  0.1059  0.2589  0.4073  1
  H  H11  2  0.1133  0.7385  0.9311  1
  H  H12  2  0.1277  0.2171  0.2055  1
  H  H13  2  0.1354  0.9253  0.0635  1
  H  H14  2  0.1885  0.6997  0.4646  1
  H  H15  2  0.2348  0.8576  0.7752  1
  H  H16  2  0.2807  0.4307  0.8497  1
  H  H17  2  0.2869  0.7857  0.9842  1
  H  H18  2  0.2880  0.0414  0.3608  1
  H  H19  2  0.2892  0.8824  0.6507  1
  H  H20  2  0.2931  0.9255  0.4882  1
  H  H21  2  0.3154  0.2219  0.9184  1
  H  H22  2  0.3423  0.6300  0.9279  1
  H  H23  2  0.3479  0.2928  0.4311  1
  H  H24  2  0.3681  0.1750  0.1129  1
  H  H25  2  0.3730  0.3549  0.9736  1
  H  H26  2  0.3748  0.0100  0.0678  1
  H  H27  2  0.3786  0.0603  0.7230  1
  H  H28  2  0.3893  0.4251  0.4924  1
  H  H29  2  0.4219  0.9609  0.8976  1
  H  H30  2  0.4527  0.6397  0.5926  1
  H  H31  2  0.4956  0.9133  0.4222  1
  C  C32  2  0.0006  0.2180  0.4536  1
  C  C33  2  0.0486  0.3445  0.1908  1
  C  C34  2  0.0557  0.9039  0.1299  1
  C  C35  2  0.2102  0.9444  0.7006  1
  C  C36  2  0.2430  0.6871  0.9727  1
  C  C37  2  0.3509  0.9251  0.4164  1
  C  C38  2  0.3691  0.3267  0.9045  1
  C  C39  2  0.4039  0.3948  0.4232  1
  C  C40  2  0.4362  0.0481  0.1207  1
  O  O41  2  0.0941  0.6580  0.5068  1
  O  O42  2  0.1285  0.4212  0.2416  1
  O  O43  2  0.1494  0.7681  0.2074  1
  O  O44  2  0.2232  0.5720  0.0628  1
  O  O45  2  0.2552  0.0885  0.6943  1
  O  O46  2  0.3080  0.5303  0.3449  1
  O  O47  2  0.3201  0.7941  0.3917  1
  O  O48  2  0.3724  0.3869  0.6916  1
  O  O49  2  0.4249  0.9532  0.2192  1
  O  O50  2  0.4532  0.7113  0.1303  1
  O  O51  2  0.4870  0.6186  0.7871  1
]