data_[Ce2P8H100C24Cl6O22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6306]
_cell_length_b [11.3235]
_cell_length_c [16.1473]
_cell_angle_alpha [70.8302]
_cell_angle_beta [82.5877]
_cell_angle_gamma [74.6637]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeP4H50C12Cl3O11]
_chemical_formula_sum '[Ce2 P8 H100 C24 Cl6 O22]'
_cell_volume [1768.6887]
_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
[
  Ce  Ce0  2  0.1743  0.4475  0.2378  1
  P  P1  2  0.0254  0.2180  0.7791  1
  P  P2  2  0.1363  0.2808  0.0802  1
  P  P3  2  0.2191  0.1301  0.4282  1
  P  P4  2  0.4576  0.5329  0.3074  1
  H  H5  2  0.0003  0.7915  0.9908  1
  H  H6  2  0.0004  0.4746  0.4137  1
  H  H7  2  0.0089  0.8664  0.5529  1
  H  H8  2  0.0294  0.2386  0.4962  1
  H  H9  2  0.0375  0.9288  0.0870  1
  H  H10  2  0.0380  0.9037  0.2971  1
  H  H11  2  0.0409  0.6205  0.0160  1
  H  H12  2  0.0714  0.0673  0.5499  1
  H  H13  2  0.0889  0.9922  0.8498  1
  H  H14  2  0.0893  0.7196  0.9104  1
  H  H15  2  0.0928  0.6730  0.7248  1
  H  H16  2  0.0992  0.7329  0.3476  1
  H  H17  2  0.1060  0.1118  0.2101  1
  H  H18  2  0.1112  0.5830  0.6658  1
  H  H19  2  0.1300  0.0787  0.9127  1
  H  H20  2  0.1357  0.4944  0.4310  1
  H  H21  2  0.1705  0.3019  0.6599  1
  H  H22  2  0.1764  0.8147  0.2480  1
  H  H23  2  0.1997  0.0502  0.1253  1
  H  H24  2  0.2042  0.9516  0.3833  1
  H  H25  2  0.2093  0.1278  0.6995  1
  H  H26  2  0.2256  0.3818  0.9387  1
  H  H27  2  0.2528  0.2160  0.7605  1
  H  H28  2  0.2681  0.8995  0.4901  1
  H  H29  2  0.2684  0.2098  0.9655  1
  H  H30  2  0.2752  0.1160  0.1872  1
  H  H31  2  0.2867  0.5831  0.0374  1
  H  H32  2  0.3002  0.6670  0.0931  1
  H  H33  2  0.3015  0.2351  0.5098  1
  H  H34  2  0.3050  0.7500  0.8468  1
  H  H35  2  0.3328  0.0644  0.5616  1
  H  H36  2  0.3353  0.4470  0.7655  1
  H  H37  2  0.3517  0.2866  0.0141  1
  H  H38  2  0.3543  0.7645  0.9303  1
  H  H39  2  0.3696  0.9528  0.3934  1
  H  H40  2  0.3779  0.6097  0.5937  1
  H  H41  2  0.3799  0.9169  0.7251  1
  H  H42  2  0.3894  0.6483  0.4121  1
  H  H43  2  0.4163  0.7535  0.3041  1
  H  H44  2  0.4176  0.5244  0.8147  1
  H  H45  2  0.4194  0.9815  0.9207  1
  H  H46  2  0.4292  0.1295  0.4661  1
  H  H47  2  0.4326  0.2173  0.2381  1
  H  H48  2  0.4468  0.3464  0.6317  1
  H  H49  2  0.4570  0.6953  0.6389  1
  H  H50  2  0.4590  0.9750  0.7723  1
  H  H51  2  0.4603  0.3718  0.4462  1
  H  H52  2  0.4671  0.3277  0.1582  1
  H  H53  2  0.4688  0.3535  0.8357  1
  H  H54  2  0.4761  0.9374  0.1130  1
  C  C55  2  0.0131  0.7120  0.9635  1
  C  C56  2  0.0542  0.0766  0.8734  1
  C  C57  2  0.0624  0.1436  0.4863  1
  C  C58  2  0.0828  0.8110  0.2853  1
  C  C59  2  0.1793  0.2165  0.7183  1
  C  C60  2  0.1841  0.1239  0.1586  1
  C  C61  2  0.2573  0.2910  0.9911  1
  C  C62  2  0.2702  0.9674  0.4234  1
  C  C63  2  0.3314  0.1409  0.4984  1
  C  C64  2  0.4300  0.4460  0.7865  1
  C  C65  2  0.4537  0.6599  0.3524  1
  C  C66  2  0.4720  0.6152  0.6118  1
  Cl  Cl67  2  0.1918  0.5290  0.5444  1
  Cl  Cl68  2  0.1935  0.8449  0.7269  1
  Cl  Cl69  2  0.3372  0.8651  0.0414  1
  O  O70  2  0.0300  0.6585  0.1966  1
  O  O71  2  0.0642  0.6003  0.7192  1
  O  O72  2  0.0910  0.4752  0.3885  1
  O  O73  2  0.1191  0.3895  0.1203  1
  O  O74  2  0.2174  0.2284  0.3376  1
  O  O75  2  0.2878  0.5812  0.0982  1
  O  O76  2  0.3212  0.5361  0.2856  1
  O  O77  2  0.3611  0.7028  0.8978  1
  O  O78  2  0.3966  0.3084  0.2029  1
  O  O79  2  0.4569  0.0347  0.8663  1
  O  O80  2  0.4642  0.9393  0.7230  1
]