data_[Na42Ca20Nb4Si15S21O144]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5022]
_cell_length_b [16.4069]
_cell_length_c [22.8068]
_cell_angle_alpha [89.9007]
_cell_angle_beta [89.8969]
_cell_angle_gamma [89.8984]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na42Ca20Nb4Si15(S7O48)3]
_chemical_formula_sum '[Na42 Ca20 Nb4 Si15 S21 O144]'
_cell_volume [3555.5994]
_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
[
  Na  Na0  1  0.0097  0.3247  0.6810  1
  Na  Na1  1  0.0159  0.0109  0.0037  1
  Na  Na2  1  0.1168  0.1649  0.0959  1
  Na  Na3  1  0.1575  0.4974  0.7557  1
  Na  Na4  1  0.1705  0.1705  0.4062  1
  Na  Na5  1  0.1768  0.1957  0.7564  1
  Na  Na6  1  0.1819  0.4804  0.0783  1
  Na  Na7  1  0.1837  0.8547  0.0826  1
  Na  Na8  1  0.1853  0.8011  0.7703  1
  Na  Na9  1  0.3122  0.3528  0.5825  1
  Na  Na10  1  0.3151  0.2996  0.2659  1
  Na  Na11  1  0.3158  0.9832  0.5790  1
  Na  Na12  1  0.3248  0.6967  0.2516  1
  Na  Na13  1  0.3292  0.6714  0.9113  1
  Na  Na14  1  0.3422  0.9998  0.2475  1
  Na  Na15  1  0.3698  0.6671  0.5962  1
  Na  Na16  1  0.4589  0.4928  0.4928  1
  Na  Na17  1  0.4918  0.8291  0.1782  1
  Na  Na18  1  0.4993  0.1855  0.8370  1
  Na  Na19  1  0.5080  0.8229  0.6807  1
  Na  Na20  1  0.5082  0.1703  0.3353  1
  Na  Na21  1  0.5437  0.4890  0.9879  1
  Na  Na22  1  0.6267  0.6681  0.0775  1
  Na  Na23  1  0.6483  0.9980  0.7526  1
  Na  Na24  1  0.6529  0.3089  0.4055  1
  Na  Na25  1  0.6716  0.6940  0.7681  1
  Na  Na26  1  0.6872  0.3058  0.7710  1
  Na  Na27  1  0.6904  0.0039  0.0778  1
  Na  Na28  1  0.6906  0.3330  0.0823  1
  Na  Na29  1  0.6931  0.6725  0.4031  1
  Na  Na30  1  0.8011  0.1697  0.9289  1
  Na  Na31  1  0.8101  0.8094  0.2684  1
  Na  Na32  1  0.8190  0.4812  0.5831  1
  Na  Na33  1  0.8190  0.8526  0.5800  1
  Na  Na34  1  0.8268  0.1912  0.2509  1
  Na  Na35  1  0.8493  0.4951  0.2462  1
  Na  Na36  1  0.8493  0.8125  0.9115  1
  Na  Na37  1  0.8769  0.1676  0.5781  1
  Na  Na38  1  0.9600  0.9961  0.4851  1
  Na  Na39  1  0.9783  0.3076  0.1710  1
  Na  Na40  1  0.9902  0.6721  0.8394  1
  Na  Na41  1  0.9973  0.6865  0.3345  1
  Ca  Ca42  1  0.0025  0.3301  0.3202  1
  Ca  Ca43  1  0.0032  0.6714  0.6903  1
  Ca  Ca44  1  0.0045  0.0010  0.1535  1
  Ca  Ca45  1  0.0067  0.6716  0.4797  1
  Ca  Ca46  1  0.0148  0.3274  0.5029  1
  Ca  Ca47  1  0.4869  0.8300  0.0058  1
  Ca  Ca48  1  0.4899  0.4975  0.6564  1
  Ca  Ca49  1  0.4966  0.8311  0.8223  1
  Ca  Ca50  1  0.4985  0.8343  0.3222  1
  Ca  Ca51  1  0.5014  0.1711  0.9840  1
  Ca  Ca52  1  0.5051  0.1667  0.4790  1
  Ca  Ca53  1  0.5060  0.1713  0.1854  1
  Ca  Ca54  1  0.5077  0.1726  0.6903  1
  Ca  Ca55  1  0.5085  0.5003  0.1521  1
  Ca  Ca56  1  0.5190  0.8373  0.5051  1
  Ca  Ca57  1  0.9796  0.3320  0.0096  1
  Ca  Ca58  1  0.9913  0.0008  0.6537  1
  Ca  Ca59  1  0.9923  0.6719  0.1895  1
  Ca  Ca60  1  0.9946  0.6663  0.9797  1
  Ca  Ca61  1  0.9998  0.3324  0.8240  1
  Nb  Nb62  1  0.0027  0.9974  0.3484  1
  Nb  Nb63  1  0.4945  0.4972  0.8490  1
  Nb  Nb64  1  0.5068  0.4949  0.3456  1
  Nb  Nb65  1  0.9912  0.9955  0.8463  1
  Si  Si66  1  0.1515  0.8507  0.2453  1
  Si  Si67  1  0.1537  0.1491  0.2490  1
  Si  Si68  1  0.1842  0.8378  0.9164  1
  Si  Si69  1  0.3162  0.3390  0.4176  1
  Si  Si70  1  0.3465  0.3506  0.7456  1
  Si  Si71  1  0.3501  0.6496  0.7472  1
  Si  Si72  1  0.6477  0.6513  0.2489  1
  Si  Si73  1  0.6488  0.6731  0.9157  1
  Si  Si74  1  0.6559  0.3476  0.2452  1
  Si  Si75  1  0.6832  0.3338  0.9149  1
  Si  Si76  1  0.8094  0.1653  0.0824  1
  Si  Si77  1  0.8169  0.8338  0.4168  1
  Si  Si78  1  0.8438  0.8489  0.7444  1
  Si  Si79  1  0.8519  0.1730  0.4174  1
  Si  Si80  1  0.8532  0.1513  0.7475  1
  S  S81  1  0.1447  0.5153  0.5839  1
  S  S82  1  0.1470  0.1707  0.9130  1
  S  S83  1  0.1611  0.8190  0.5843  1
  S  S84  1  0.1672  0.4887  0.9157  1
  S  S85  1  0.2006  0.1660  0.5845  1
  S  S86  1  0.2103  0.5025  0.2507  1
  S  S87  1  0.2905  0.0012  0.7498  1
  S  S88  1  0.3001  0.6661  0.0843  1
  S  S89  1  0.3300  0.9886  0.4168  1
  S  S90  1  0.3413  0.3219  0.0842  1
  S  S91  1  0.3564  0.0129  0.0847  1
  S  S92  1  0.3568  0.6723  0.4163  1
  S  S93  1  0.6438  0.0135  0.5865  1
  S  S94  1  0.6591  0.3207  0.5824  1
  S  S95  1  0.6639  0.9879  0.9123  1
  S  S96  1  0.6977  0.6648  0.5822  1
  S  S97  1  0.7067  0.9997  0.2513  1
  S  S98  1  0.7938  0.5006  0.7491  1
  S  S99  1  0.8328  0.4883  0.4155  1
  S  S100  1  0.8389  0.8178  0.0824  1
  S  S101  1  0.8543  0.5156  0.0865  1
  O  O102  1  0.0689  0.0896  0.9082  1
  O  O103  1  0.0727  0.7630  0.2564  1
  O  O104  1  0.0762  0.7601  0.9168  1
  O  O105  1  0.0774  0.4327  0.5812  1
  O  O106  1  0.0798  0.9220  0.9021  1
  O  O107  1  0.0836  0.9167  0.2966  1
  O  O108  1  0.0840  0.2126  0.9645  1
  O  O109  1  0.0885  0.2410  0.2534  1
  O  O110  1  0.0889  0.0866  0.3039  1
  O  O111  1  0.0998  0.5544  0.6397  1
  O  O112  1  0.0998  0.1098  0.1884  1
  O  O113  1  0.1004  0.7743  0.5344  1
  O  O114  1  0.1011  0.5661  0.5339  1
  O  O115  1  0.1013  0.9037  0.5845  1
  O  O116  1  0.1085  0.2407  0.5848  1
  O  O117  1  0.1102  0.0910  0.5839  1
  O  O118  1  0.1104  0.4355  0.2596  1
  O  O119  1  0.1118  0.4490  0.8628  1
  O  O120  1  0.1200  0.5748  0.9187  1
  O  O121  1  0.1210  0.2181  0.8589  1
  O  O122  1  0.1216  0.8903  0.1818  1
  O  O123  1  0.1301  0.7743  0.6395  1
  O  O124  1  0.1352  0.4434  0.9698  1
  O  O125  1  0.1364  0.5823  0.2538  1
  O  O126  1  0.1708  0.9922  0.4119  1
  O  O127  1  0.1768  0.3437  0.7551  1
  O  O128  1  0.1780  0.6472  0.7555  1
  O  O129  1  0.1824  0.0012  0.7987  1
  O  O130  1  0.1854  0.3327  0.0782  1
  O  O131  1  0.2001  0.0013  0.0825  1
  O  O132  1  0.2054  0.6557  0.4213  1
  O  O133  1  0.2106  0.3271  0.3630  1
  O  O134  1  0.2106  0.6647  0.0316  1
  O  O135  1  0.2115  0.6676  0.1382  1
  O  O136  1  0.2171  0.9913  0.6934  1
  O  O137  1  0.2410  0.3554  0.4809  1
  O  O138  1  0.2648  0.8524  0.9782  1
  O  O139  1  0.2856  0.4921  0.1950  1
  O  O140  1  0.2861  0.8248  0.8603  1
  O  O141  1  0.2891  0.1675  0.6381  1
  O  O142  1  0.2903  0.1643  0.5315  1
  O  O143  1  0.2976  0.1539  0.9200  1
  O  O144  1  0.3024  0.5059  0.5813  1
  O  O145  1  0.3185  0.8261  0.5785  1
  O  O146  1  0.3196  0.5024  0.3000  1
  O  O147  1  0.3218  0.8440  0.2548  1
  O  O148  1  0.3248  0.1470  0.2577  1
  O  O149  1  0.3275  0.4932  0.9107  1
  O  O150  1  0.3627  0.9442  0.4720  1
  O  O151  1  0.3667  0.0803  0.7526  1
  O  O152  1  0.3700  0.2784  0.1400  1
  O  O153  1  0.3752  0.3895  0.6813  1
  O  O154  1  0.3778  0.0744  0.4193  1
  O  O155  1  0.3867  0.7206  0.3631  1
  O  O156  1  0.3887  0.9469  0.3653  1
  O  O157  1  0.3908  0.9335  0.7577  1
  O  O158  1  0.3908  0.5912  0.0836  1
  O  O159  1  0.3922  0.7406  0.0848  1
  O  O160  1  0.3979  0.0642  0.0348  1
  O  O161  1  0.3996  0.2755  0.0346  1
  O  O162  1  0.3996  0.0514  0.1409  1
  O  O163  1  0.4030  0.6125  0.6851  1
  O  O164  1  0.4055  0.4058  0.0834  1
  O  O165  1  0.4117  0.7420  0.7528  1
  O  O166  1  0.4126  0.7141  0.4695  1
  O  O167  1  0.4135  0.5866  0.8007  1
  O  O168  1  0.4136  0.4181  0.7952  1
  O  O169  1  0.4195  0.4241  0.4042  1
  O  O170  1  0.4240  0.2612  0.4172  1
  O  O171  1  0.4260  0.2632  0.7565  1
  O  O172  1  0.4276  0.9310  0.0814  1
  O  O173  1  0.4354  0.5919  0.4123  1
  O  O174  1  0.5663  0.7067  0.9744  1
  O  O175  1  0.5716  0.5816  0.9017  1
  O  O176  1  0.5737  0.2634  0.2598  1
  O  O177  1  0.5773  0.9302  0.5830  1
  O  O178  1  0.5808  0.4160  0.8983  1
  O  O179  1  0.5843  0.7432  0.2552  1
  O  O180  1  0.5848  0.5893  0.3061  1
  O  O181  1  0.5857  0.2524  0.9154  1
  O  O182  1  0.5893  0.6120  0.1890  1
  O  O183  1  0.5898  0.4139  0.3011  1
  O  O184  1  0.5964  0.4050  0.5831  1
  O  O185  1  0.5972  0.0644  0.5372  1
  O  O186  1  0.5995  0.0505  0.6430  1
  O  O187  1  0.6006  0.7377  0.5799  1
  O  O188  1  0.6044  0.2775  0.5304  1
  O  O189  1  0.6072  0.0708  0.9171  1
  O  O190  1  0.6090  0.9296  0.2589  1
  O  O191  1  0.6098  0.5889  0.5829  1
  O  O192  1  0.6154  0.3946  0.1861  1
  O  O193  1  0.6158  0.9480  0.8583  1
  O  O194  1  0.6202  0.7348  0.8613  1
  O  O195  1  0.6245  0.2742  0.6362  1
  O  O196  1  0.6254  0.0766  0.2539  1
  O  O197  1  0.6407  0.9370  0.9650  1
  O  O198  1  0.6717  0.4947  0.4100  1
  O  O199  1  0.6745  0.8479  0.7524  1
  O  O200  1  0.6820  0.1470  0.7567  1
  O  O201  1  0.6821  0.8274  0.0789  1
  O  O202  1  0.6830  0.1621  0.4209  1
  O  O203  1  0.6867  0.5022  0.7974  1
  O  O204  1  0.6976  0.5057  0.0828  1
  O  O205  1  0.7012  0.8199  0.3653  1
  O  O206  1  0.7091  0.1577  0.0242  1
  O  O207  1  0.7131  0.1731  0.1423  1
  O  O208  1  0.7218  0.4906  0.6919  1
  O  O209  1  0.7423  0.8503  0.4807  1
  O  O210  1  0.7610  0.3528  0.9771  1
  O  O211  1  0.7818  0.9890  0.1955  1
  O  O212  1  0.7852  0.6711  0.6357  1
  O  O213  1  0.7890  0.6621  0.5295  1
  O  O214  1  0.7916  0.3249  0.8604  1
  O  O215  1  0.8009  0.0039  0.5825  1
  O  O216  1  0.8118  0.0011  0.3006  1
  O  O217  1  0.8164  0.3301  0.5791  1
  O  O218  1  0.8176  0.6628  0.9199  1
  O  O219  1  0.8186  0.6466  0.2582  1
  O  O220  1  0.8252  0.3466  0.2525  1
  O  O221  1  0.8258  0.9959  0.9080  1
  O  O222  1  0.8577  0.4387  0.4688  1
  O  O223  1  0.8714  0.7695  0.1360  1
  O  O224  1  0.8722  0.5790  0.7511  1
  O  O225  1  0.8825  0.2378  0.3651  1
  O  O226  1  0.8845  0.8913  0.6831  1
  O  O227  1  0.8846  0.5726  0.4214  1
  O  O228  1  0.8880  0.4493  0.3623  1
  O  O229  1  0.8927  0.7743  0.0301  1
  O  O230  1  0.8934  0.4320  0.7572  1
  O  O231  1  0.8968  0.5523  0.1436  1
  O  O232  1  0.8984  0.5690  0.0381  1
  O  O233  1  0.9043  0.9003  0.0840  1
  O  O234  1  0.9074  0.1140  0.6858  1
  O  O235  1  0.9085  0.0817  0.0807  1
  O  O236  1  0.9108  0.2480  0.0812  1
  O  O237  1  0.9112  0.9148  0.7988  1
  O  O238  1  0.9125  0.7509  0.4159  1
  O  O239  1  0.9172  0.2426  0.7549  1
  O  O240  1  0.9174  0.9149  0.4001  1
  O  O241  1  0.9183  0.0867  0.8017  1
  O  O242  1  0.9217  0.7626  0.7586  1
  O  O243  1  0.9245  0.4344  0.0820  1
  O  O244  1  0.9274  0.0814  0.4029  1
  O  O245  1  0.9318  0.2036  0.4776  1
]