data_[Na42In12Si27Sn12S9O144]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  In  1.7800  1.5500  0.9400
  Si  1.9000  1.1000  0.5400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1894]
_cell_length_b [15.9079]
_cell_length_c [22.6903]
_cell_angle_alpha [90.3330]
_cell_angle_beta [90.0471]
_cell_angle_gamma [90.0180]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na14In4Si9Sn4(SO16)3]
_chemical_formula_sum '[Na42 In12 Si27 Sn12 S9 O144]'
_cell_volume [3316.8781]
_cell_formula_units_Z [3]
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  0.0004  0.0026  0.5020  1
  Na  Na1  1  0.0050  0.6701  0.8270  1
  Na  Na2  1  0.1242  0.8281  0.9107  1
  Na  Na3  1  0.1350  0.1669  0.5830  1
  Na  Na4  1  0.1444  0.4983  0.2497  1
  Na  Na5  1  0.1764  0.8540  0.5819  1
  Na  Na6  1  0.1783  0.1547  0.9107  1
  Na  Na7  1  0.1822  0.8219  0.2529  1
  Na  Na8  1  0.1885  0.1805  0.2551  1
  Na  Na9  1  0.1977  0.5196  0.9145  1
  Na  Na10  1  0.3035  0.0217  0.4193  1
  Na  Na11  1  0.3109  0.6811  0.7519  1
  Na  Na12  1  0.3182  0.3185  0.7481  1
  Na  Na13  1  0.3212  0.6540  0.4142  1
  Na  Na14  1  0.3225  0.3508  0.0808  1
  Na  Na15  1  0.3555  0.6671  0.0823  1
  Na  Na16  1  0.3560  0.0007  0.7437  1
  Na  Na17  1  0.3761  0.3251  0.4164  1
  Na  Na18  1  0.4929  0.4964  0.9972  1
  Na  Na19  1  0.4953  0.8407  0.1693  1
  Na  Na20  1  0.4954  0.1708  0.3323  1
  Na  Na21  1  0.5048  0.8362  0.6666  1
  Na  Na22  1  0.5063  0.1766  0.8296  1
  Na  Na23  1  0.5078  0.4940  0.5029  1
  Na  Na24  1  0.6219  0.3307  0.9111  1
  Na  Na25  1  0.6323  0.0033  0.2469  1
  Na  Na26  1  0.6485  0.6647  0.5860  1
  Na  Na27  1  0.6778  0.6538  0.9086  1
  Na  Na28  1  0.6797  0.3076  0.2540  1
  Na  Na29  1  0.6807  0.3473  0.5829  1
  Na  Na30  1  0.6959  0.0194  0.9217  1
  Na  Na31  1  0.8068  0.5169  0.4255  1
  Na  Na32  1  0.8198  0.1538  0.4190  1
  Na  Na33  1  0.8212  0.8090  0.7498  1
  Na  Na34  1  0.8222  0.8549  0.0810  1
  Na  Na35  1  0.8528  0.1647  0.0862  1
  Na  Na36  1  0.8676  0.5015  0.7436  1
  Na  Na37  1  0.8787  0.8314  0.4148  1
  Na  Na38  1  0.9920  0.9969  0.0010  1
  Na  Na39  1  0.9929  0.6762  0.3351  1
  Na  Na40  1  0.9958  0.3338  0.1687  1
  Na  Na41  1  0.9994  0.3344  0.6651  1
  In  In42  1  0.0037  0.3220  0.3173  1
  In  In43  1  0.0101  0.9988  0.3488  1
  In  In44  1  0.0103  0.6728  0.9842  1
  In  In45  1  0.4898  0.4984  0.8471  1
  In  In46  1  0.4976  0.8240  0.8143  1
  In  In47  1  0.4999  0.1720  0.4879  1
  In  In48  1  0.5024  0.4997  0.3508  1
  In  In49  1  0.5099  0.1650  0.1841  1
  In  In50  1  0.5146  0.1743  0.9852  1
  In  In51  1  0.9862  0.6728  0.4851  1
  In  In52  1  0.9903  0.6652  0.6836  1
  In  In53  1  0.9978  0.0009  0.8484  1
  Si  Si54  1  0.1424  0.5182  0.0835  1
  Si  Si55  1  0.1488  0.8544  0.7500  1
  Si  Si56  1  0.1508  0.1837  0.4185  1
  Si  Si57  1  0.1519  0.8202  0.0833  1
  Si  Si58  1  0.1529  0.1450  0.7495  1
  Si  Si59  1  0.2023  0.5002  0.7513  1
  Si  Si60  1  0.2088  0.8318  0.4172  1
  Si  Si61  1  0.2911  0.3321  0.9179  1
  Si  Si62  1  0.2976  0.9999  0.2507  1
  Si  Si63  1  0.3473  0.3205  0.5830  1
  Si  Si64  1  0.3480  0.3521  0.2509  1
  Si  Si65  1  0.3540  0.6450  0.2492  1
  Si  Si66  1  0.3543  0.6845  0.9187  1
  Si  Si67  1  0.3582  0.0177  0.5833  1
  Si  Si68  1  0.6444  0.6886  0.4163  1
  Si  Si69  1  0.6451  0.6456  0.7503  1
  Si  Si70  1  0.6486  0.0164  0.0827  1
  Si  Si71  1  0.6501  0.3481  0.7521  1
  Si  Si72  1  0.6524  0.3209  0.0847  1
  Si  Si73  1  0.7058  0.3339  0.4154  1
  Si  Si74  1  0.7919  0.1627  0.5828  1
  Si  Si75  1  0.7935  0.8332  0.9169  1
  Si  Si76  1  0.8480  0.8187  0.5842  1
  Si  Si77  1  0.8491  0.8481  0.2507  1
  Si  Si78  1  0.8505  0.5171  0.5826  1
  Si  Si79  1  0.8554  0.1456  0.2499  1
  Si  Si80  1  0.8560  0.1883  0.9166  1
  Sn  Sn81  1  0.0031  0.3244  0.8095  1
  Sn  Sn82  1  0.0057  0.0024  0.6461  1
  Sn  Sn83  1  0.0132  0.6696  0.1831  1
  Sn  Sn84  1  0.4882  0.4975  0.1501  1
  Sn  Sn85  1  0.4949  0.1715  0.6798  1
  Sn  Sn86  1  0.4980  0.8255  0.3106  1
  Sn  Sn87  1  0.4992  0.8364  0.0181  1
  Sn  Sn88  1  0.5021  0.8361  0.5186  1
  Sn  Sn89  1  0.5043  0.4932  0.6531  1
  Sn  Sn90  1  0.9915  0.3292  0.5222  1
  Sn  Sn91  1  0.9965  0.9938  0.1536  1
  Sn  Sn92  1  0.9985  0.3355  0.0185  1
  S  S93  1  0.1439  0.4797  0.4172  1
  S  S94  1  0.2032  0.1655  0.0820  1
  S  S95  1  0.2973  0.6656  0.5820  1
  S  S96  1  0.3543  0.9810  0.9168  1
  S  S97  1  0.6454  0.9781  0.4148  1
  S  S98  1  0.7033  0.0023  0.7499  1
  S  S99  1  0.7074  0.6643  0.0839  1
  S  S100  1  0.7958  0.5036  0.2480  1
  S  S101  1  0.8541  0.4791  0.9166  1
  O  O102  1  0.0631  0.0934  0.4165  1
  O  O103  1  0.0659  0.7842  0.0257  1
  O  O104  1  0.0684  0.5607  0.1429  1
  O  O105  1  0.0704  0.8905  0.8102  1
  O  O106  1  0.0719  0.9118  0.0907  1
  O  O107  1  0.0725  0.2318  0.4750  1
  O  O108  1  0.0762  0.1021  0.6921  1
  O  O109  1  0.0799  0.5657  0.4235  1
  O  O110  1  0.0810  0.4452  0.3616  1
  O  O111  1  0.0813  0.4205  0.0800  1
  O  O112  1  0.0818  0.7596  0.7429  1
  O  O113  1  0.0878  0.2410  0.7514  1
  O  O114  1  0.0997  0.4143  0.7562  1
  O  O115  1  0.1023  0.9141  0.4152  1
  O  O116  1  0.1025  0.5840  0.7435  1
  O  O117  1  0.1033  0.0918  0.0868  1
  O  O118  1  0.1100  0.2442  0.0787  1
  O  O119  1  0.1147  0.4253  0.4682  1
  O  O120  1  0.1152  0.7430  0.4212  1
  O  O121  1  0.1183  0.9154  0.6928  1
  O  O122  1  0.1200  0.5756  0.0254  1
  O  O123  1  0.1329  0.7567  0.1407  1
  O  O124  1  0.1361  0.0900  0.8100  1
  O  O125  1  0.1421  0.2418  0.3589  1
  O  O126  1  0.1688  0.3517  0.2543  1
  O  O127  1  0.1692  0.3233  0.5771  1
  O  O128  1  0.1722  0.6504  0.2441  1
  O  O129  1  0.1767  0.6718  0.9211  1
  O  O130  1  0.1783  0.0084  0.5880  1
  O  O131  1  0.1863  0.3175  0.8600  1
  O  O132  1  0.1880  0.9762  0.1951  1
  O  O133  1  0.1896  0.3510  0.9773  1
  O  O134  1  0.1933  0.9881  0.9141  1
  O  O135  1  0.2069  0.6801  0.6352  1
  O  O136  1  0.2096  0.6541  0.5281  1
  O  O137  1  0.2101  0.0195  0.3112  1
  O  O138  1  0.2869  0.5210  0.8130  1
  O  O139  1  0.2906  0.1541  0.0282  1
  O  O140  1  0.2933  0.1800  0.1350  1
  O  O141  1  0.3059  0.4881  0.4143  1
  O  O142  1  0.3106  0.8164  0.3580  1
  O  O143  1  0.3124  0.8498  0.4757  1
  O  O144  1  0.3142  0.4780  0.6968  1
  O  O145  1  0.3248  0.5137  0.0883  1
  O  O146  1  0.3281  0.1710  0.4230  1
  O  O147  1  0.3289  0.8532  0.7531  1
  O  O148  1  0.3316  0.8204  0.0772  1
  O  O149  1  0.3339  0.1516  0.7434  1
  O  O150  1  0.3660  0.2589  0.6413  1
  O  O151  1  0.3664  0.7456  0.8616  1
  O  O152  1  0.3702  0.4117  0.1914  1
  O  O153  1  0.3710  0.5871  0.3073  1
  O  O154  1  0.3780  0.0736  0.5245  1
  O  O155  1  0.3796  0.9264  0.9695  1
  O  O156  1  0.3845  0.2433  0.9220  1
  O  O157  1  0.3899  0.7441  0.5786  1
  O  O158  1  0.3964  0.5920  0.5872  1
  O  O159  1  0.3973  0.0834  0.2428  1
  O  O160  1  0.3974  0.4147  0.9158  1
  O  O161  1  0.4008  0.9140  0.2554  1
  O  O162  1  0.4165  0.7411  0.2507  1
  O  O163  1  0.4169  0.2586  0.2430  1
  O  O164  1  0.4198  0.0656  0.9243  1
  O  O165  1  0.4200  0.9441  0.8632  1
  O  O166  1  0.4221  0.9194  0.5800  1
  O  O167  1  0.4284  0.0597  0.6434  1
  O  O168  1  0.4295  0.6046  0.1893  1
  O  O169  1  0.4297  0.7305  0.9780  1
  O  O170  1  0.4304  0.4121  0.5907  1
  O  O171  1  0.4308  0.2858  0.5245  1
  O  O172  1  0.4311  0.3920  0.3081  1
  O  O173  1  0.4395  0.5938  0.9174  1
  O  O174  1  0.5636  0.5964  0.4122  1
  O  O175  1  0.5655  0.6018  0.6920  1
  O  O176  1  0.5660  0.2880  0.0256  1
  O  O177  1  0.5670  0.2565  0.7439  1
  O  O178  1  0.5689  0.7397  0.7482  1
  O  O179  1  0.5690  0.7302  0.4761  1
  O  O180  1  0.5720  0.3853  0.8116  1
  O  O181  1  0.5763  0.4157  0.0919  1
  O  O182  1  0.5764  0.0551  0.1414  1
  O  O183  1  0.5768  0.0612  0.4199  1
  O  O184  1  0.5799  0.9380  0.3613  1
  O  O185  1  0.5852  0.9180  0.0779  1
  O  O186  1  0.6023  0.4197  0.4150  1
  O  O187  1  0.6065  0.0768  0.7436  1
  O  O188  1  0.6091  0.2473  0.4191  1
  O  O189  1  0.6093  0.5904  0.0905  1
  O  O190  1  0.6103  0.9251  0.7532  1
  O  O191  1  0.6154  0.7422  0.0813  1
  O  O192  1  0.6200  0.9246  0.4683  1
  O  O193  1  0.6223  0.7530  0.3611  1
  O  O194  1  0.6224  0.5902  0.8101  1
  O  O195  1  0.6263  0.0728  0.0227  1
  O  O196  1  0.6316  0.4080  0.6934  1
  O  O197  1  0.6325  0.2604  0.1416  1
  O  O198  1  0.6678  0.8200  0.5765  1
  O  O199  1  0.6680  0.5118  0.5885  1
  O  O200  1  0.6707  0.8471  0.2556  1
  O  O201  1  0.6779  0.1762  0.9181  1
  O  O202  1  0.6788  0.1562  0.2475  1
  O  O203  1  0.6838  0.1842  0.6384  1
  O  O204  1  0.6902  0.8508  0.9759  1
  O  O205  1  0.6941  0.4864  0.9134  1
  O  O206  1  0.6960  0.8204  0.8575  1
  O  O207  1  0.6971  0.4899  0.1964  1
  O  O208  1  0.7068  0.1467  0.5209  1
  O  O209  1  0.7132  0.5175  0.3032  1
  O  O210  1  0.7838  0.0155  0.8058  1
  O  O211  1  0.7910  0.6513  0.0291  1
  O  O212  1  0.8001  0.3233  0.3543  1
  O  O213  1  0.8016  0.9878  0.6991  1
  O  O214  1  0.8043  0.6781  0.1357  1
  O  O215  1  0.8053  0.9847  0.4115  1
  O  O216  1  0.8119  0.3529  0.4728  1
  O  O217  1  0.8218  0.6560  0.7484  1
  O  O218  1  0.8222  0.6764  0.4175  1
  O  O219  1  0.8291  0.3478  0.7571  1
  O  O220  1  0.8312  0.0100  0.0879  1
  O  O221  1  0.8321  0.3221  0.0767  1
  O  O222  1  0.8646  0.7577  0.6414  1
  O  O223  1  0.8685  0.9057  0.1907  1
  O  O224  1  0.8699  0.5747  0.5230  1
  O  O225  1  0.8778  0.0874  0.3080  1
  O  O226  1  0.8794  0.2541  0.8625  1
  O  O227  1  0.8797  0.4260  0.9702  1
  O  O228  1  0.8866  0.7446  0.9223  1
  O  O229  1  0.8887  0.4276  0.2511  1
  O  O230  1  0.8906  0.5792  0.2412  1
  O  O231  1  0.8935  0.2495  0.5812  1
  O  O232  1  0.8983  0.9177  0.9155  1
  O  O233  1  0.9050  0.0835  0.5903  1
  O  O234  1  0.9149  0.4210  0.5773  1
  O  O235  1  0.9203  0.5639  0.9236  1
  O  O236  1  0.9214  0.4411  0.8636  1
  O  O237  1  0.9221  0.5563  0.6419  1
  O  O238  1  0.9262  0.9106  0.5923  1
  O  O239  1  0.9288  0.7543  0.2410  1
  O  O240  1  0.9305  0.2288  0.9773  1
  O  O241  1  0.9312  0.2397  0.2487  1
  O  O242  1  0.9315  0.7853  0.5246  1
  O  O243  1  0.9325  0.8842  0.3088  1
  O  O244  1  0.9340  0.1032  0.1902  1
  O  O245  1  0.9352  0.0956  0.9121  1
]