data_[Na42Ca15Si18Sn9S18O144]
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
  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 [9.3908]
_cell_length_b [16.2748]
_cell_length_c [22.8725]
_cell_angle_alpha [89.6133]
_cell_angle_beta [89.8204]
_cell_angle_gamma [89.8818]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na14Ca5Si6Sn3(SO8)6]
_chemical_formula_sum '[Na42 Ca15 Si18 Sn9 S18 O144]'
_cell_volume [3495.5723]
_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  0.0007  0.6749  0.6631  1
  Na  Na1  1  0.0051  0.0071  0.5050  1
  Na  Na2  1  0.0071  0.0141  0.9987  1
  Na  Na3  1  0.0377  0.3325  0.8288  1
  Na  Na4  1  0.1059  0.1629  0.4129  1
  Na  Na5  1  0.1530  0.8173  0.0967  1
  Na  Na6  1  0.1622  0.1895  0.7447  1
  Na  Na7  1  0.1666  0.5201  0.0911  1
  Na  Na8  1  0.1772  0.1570  0.0787  1
  Na  Na9  1  0.1840  0.8152  0.7333  1
  Na  Na10  1  0.1869  0.4957  0.4188  1
  Na  Na11  1  0.1922  0.8466  0.4150  1
  Na  Na12  1  0.3066  0.0085  0.5811  1
  Na  Na13  1  0.3084  0.9944  0.9170  1
  Na  Na14  1  0.3189  0.6703  0.5799  1
  Na  Na15  1  0.3314  0.6919  0.2446  1
  Na  Na16  1  0.3456  0.9949  0.2529  1
  Na  Na17  1  0.3460  0.3210  0.5964  1
  Na  Na18  1  0.3929  0.6621  0.9122  1
  Na  Na19  1  0.4911  0.1611  0.6684  1
  Na  Na20  1  0.4913  0.5226  0.4999  1
  Na  Na21  1  0.4926  0.8152  0.3266  1
  Na  Na22  1  0.5111  0.5044  0.0035  1
  Na  Na23  1  0.5139  0.1898  0.1652  1
  Na  Na24  1  0.5194  0.8230  0.8240  1
  Na  Na25  1  0.6071  0.6652  0.4129  1
  Na  Na26  1  0.6660  0.6919  0.7454  1
  Na  Na27  1  0.6810  0.3166  0.7470  1
  Na  Na28  1  0.6855  0.6449  0.0714  1
  Na  Na29  1  0.6860  0.0161  0.0834  1
  Na  Na30  1  0.6902  0.9907  0.4223  1
  Na  Na31  1  0.6935  0.3469  0.4016  1
  Na  Na32  1  0.8109  0.8427  0.9017  1
  Na  Na33  1  0.8127  0.4944  0.9263  1
  Na  Na34  1  0.8145  0.5157  0.5847  1
  Na  Na35  1  0.8322  0.1529  0.5762  1
  Na  Na36  1  0.8331  0.1963  0.2461  1
  Na  Na37  1  0.8568  0.4933  0.2394  1
  Na  Na38  1  0.8638  0.8222  0.5953  1
  Na  Na39  1  0.8851  0.1649  0.9059  1
  Na  Na40  1  0.9944  0.3206  0.3236  1
  Na  Na41  1  0.9990  0.6631  0.1639  1
  Ca  Ca42  1  0.0007  0.6646  0.0173  1
  Ca  Ca43  1  0.0009  0.6704  0.5185  1
  Ca  Ca44  1  0.0069  0.3308  0.6846  1
  Ca  Ca45  1  0.4835  0.8219  0.4890  1
  Ca  Ca46  1  0.4929  0.4996  0.8506  1
  Ca  Ca47  1  0.4978  0.1668  0.5169  1
  Ca  Ca48  1  0.5014  0.5017  0.3451  1
  Ca  Ca49  1  0.5024  0.8300  0.6828  1
  Ca  Ca50  1  0.5039  0.1725  0.0180  1
  Ca  Ca51  1  0.5043  0.8274  0.1840  1
  Ca  Ca52  1  0.5062  0.8184  0.9851  1
  Ca  Ca53  1  0.9939  0.0029  0.8456  1
  Ca  Ca54  1  0.9960  0.3208  0.4842  1
  Ca  Ca55  1  0.9967  0.3302  0.1837  1
  Ca  Ca56  1  0.9995  0.0012  0.3474  1
  Si  Si57  1  0.1472  0.8510  0.2513  1
  Si  Si58  1  0.1524  0.1751  0.5865  1
  Si  Si59  1  0.1627  0.1522  0.2552  1
  Si  Si60  1  0.1861  0.8410  0.5864  1
  Si  Si61  1  0.2023  0.1699  0.9211  1
  Si  Si62  1  0.2947  0.6654  0.4152  1
  Si  Si63  1  0.3402  0.6521  0.7568  1
  Si  Si64  1  0.3524  0.6734  0.0876  1
  Si  Si65  1  0.3537  0.3496  0.7507  1
  Si  Si66  1  0.6457  0.3512  0.2537  1
  Si  Si67  1  0.6475  0.6713  0.5873  1
  Si  Si68  1  0.6635  0.6510  0.2549  1
  Si  Si69  1  0.7036  0.6670  0.9156  1
  Si  Si70  1  0.7935  0.1664  0.4164  1
  Si  Si71  1  0.8374  0.1500  0.7530  1
  Si  Si72  1  0.8506  0.8491  0.7553  1
  Si  Si73  1  0.8507  0.4782  0.0828  1
  Si  Si74  1  0.8529  0.1754  0.0893  1
  Sn  Sn75  1  0.0048  0.6769  0.3103  1
  Sn  Sn76  1  0.0140  0.0065  0.1572  1
  Sn  Sn77  1  0.4785  0.5062  0.6595  1
  Sn  Sn78  1  0.4909  0.1742  0.8135  1
  Sn  Sn79  1  0.5018  0.1785  0.3118  1
  Sn  Sn80  1  0.5331  0.5020  0.1519  1
  Sn  Sn81  1  0.9881  0.0004  0.6548  1
  Sn  Sn82  1  0.9954  0.6710  0.8120  1
  Sn  Sn83  1  0.9994  0.3232  0.9885  1
  S  S84  1  0.1387  0.5143  0.9171  1
  S  S85  1  0.1524  0.8168  0.9166  1
  S  S86  1  0.1571  0.4817  0.5820  1
  S  S87  1  0.1987  0.5035  0.2510  1
  S  S88  1  0.2958  0.3372  0.0827  1
  S  S89  1  0.3009  0.0052  0.7522  1
  S  S90  1  0.3446  0.9837  0.0834  1
  S  S91  1  0.3478  0.3155  0.4168  1
  S  S92  1  0.3580  0.0185  0.4141  1
  S  S93  1  0.6401  0.0204  0.9168  1
  S  S94  1  0.6550  0.9839  0.5823  1
  S  S95  1  0.6617  0.3139  0.9152  1
  S  S96  1  0.6908  0.3395  0.5847  1
  S  S97  1  0.7001  0.0050  0.2496  1
  S  S98  1  0.7971  0.5034  0.7502  1
  S  S99  1  0.8100  0.8431  0.0830  1
  S  S100  1  0.8455  0.8149  0.4154  1
  S  S101  1  0.8563  0.5183  0.4163  1
  O  O102  1  0.0639  0.0854  0.5955  1
  O  O103  1  0.0641  0.4320  0.9190  1
  O  O104  1  0.0736  0.5586  0.8657  1
  O  O105  1  0.0767  0.8982  0.1902  1
  O  O106  1  0.0782  0.9244  0.5930  1
  O  O107  1  0.0803  0.7555  0.2478  1
  O  O108  1  0.0816  0.2092  0.5253  1
  O  O109  1  0.0855  0.7586  0.5843  1
  O  O110  1  0.0863  0.8996  0.9126  1
  O  O111  1  0.0921  0.4398  0.6322  1
  O  O112  1  0.0947  0.2552  0.9228  1
  O  O113  1  0.0949  0.2417  0.2478  1
  O  O114  1  0.0959  0.1093  0.3120  1
  O  O115  1  0.0978  0.7769  0.9703  1
  O  O116  1  0.0988  0.4349  0.2464  1
  O  O117  1  0.0998  0.0887  0.9155  1
  O  O118  1  0.1012  0.5665  0.5798  1
  O  O119  1  0.1115  0.8977  0.3105  1
  O  O120  1  0.1122  0.5602  0.9713  1
  O  O121  1  0.1122  0.5834  0.2510  1
  O  O122  1  0.1201  0.7641  0.8642  1
  O  O123  1  0.1301  0.2379  0.6401  1
  O  O124  1  0.1316  0.4358  0.5272  1
  O  O125  1  0.1418  0.0892  0.1954  1
  O  O126  1  0.1605  0.6552  0.7592  1
  O  O127  1  0.1790  0.6640  0.0836  1
  O  O128  1  0.1821  0.9869  0.0870  1
  O  O129  1  0.1841  0.6755  0.3556  1
  O  O130  1  0.1851  0.3333  0.7486  1
  O  O131  1  0.1909  0.3259  0.4178  1
  O  O132  1  0.2007  0.6549  0.4736  1
  O  O133  1  0.2019  0.0055  0.4117  1
  O  O134  1  0.2032  0.3479  0.0281  1
  O  O135  1  0.2033  0.0181  0.7006  1
  O  O136  1  0.2049  0.3242  0.1340  1
  O  O137  1  0.2190  0.9943  0.8067  1
  O  O138  1  0.2751  0.8618  0.5260  1
  O  O139  1  0.2785  0.4961  0.3059  1
  O  O140  1  0.2890  0.8320  0.6423  1
  O  O141  1  0.2940  0.5046  0.9116  1
  O  O142  1  0.2945  0.1571  0.9792  1
  O  O143  1  0.2951  0.5119  0.1990  1
  O  O144  1  0.3065  0.1784  0.8596  1
  O  O145  1  0.3096  0.8264  0.9182  1
  O  O146  1  0.3189  0.4847  0.5882  1
  O  O147  1  0.3198  0.8459  0.2453  1
  O  O148  1  0.3246  0.1565  0.5844  1
  O  O149  1  0.3441  0.1478  0.2569  1
  O  O150  1  0.3658  0.5966  0.6951  1
  O  O151  1  0.3765  0.9362  0.0299  1
  O  O152  1  0.3771  0.2599  0.3652  1
  O  O153  1  0.3793  0.7339  0.1420  1
  O  O154  1  0.3798  0.4138  0.0856  1
  O  O155  1  0.3842  0.0850  0.7544  1
  O  O156  1  0.3861  0.0668  0.4673  1
  O  O157  1  0.3872  0.2636  0.0772  1
  O  O158  1  0.3902  0.7500  0.4109  1
  O  O159  1  0.3938  0.5821  0.4129  1
  O  O160  1  0.3952  0.9351  0.7442  1
  O  O161  1  0.3985  0.7451  0.7495  1
  O  O162  1  0.4000  0.0686  0.0805  1
  O  O163  1  0.4009  0.2766  0.4708  1
  O  O164  1  0.4046  0.9436  0.1358  1
  O  O165  1  0.4113  0.3980  0.8050  1
  O  O166  1  0.4125  0.0640  0.3607  1
  O  O167  1  0.4149  0.6123  0.8128  1
  O  O168  1  0.4166  0.3965  0.4111  1
  O  O169  1  0.4255  0.3928  0.6877  1
  O  O170  1  0.4257  0.5775  0.0966  1
  O  O171  1  0.4301  0.7055  0.0272  1
  O  O172  1  0.4343  0.2552  0.7488  1
  O  O173  1  0.4346  0.9385  0.4156  1
  O  O174  1  0.5642  0.5763  0.5957  1
  O  O175  1  0.5677  0.4005  0.1974  1
  O  O176  1  0.5678  0.9392  0.9181  1
  O  O177  1  0.5684  0.7036  0.5274  1
  O  O178  1  0.5788  0.2550  0.2496  1
  O  O179  1  0.5799  0.0674  0.8656  1
  O  O180  1  0.5947  0.7408  0.2466  1
  O  O181  1  0.5953  0.9408  0.6325  1
  O  O182  1  0.5965  0.0689  0.5810  1
  O  O183  1  0.5973  0.6123  0.3134  1
  O  O184  1  0.5983  0.4146  0.5878  1
  O  O185  1  0.5986  0.9372  0.2410  1
  O  O186  1  0.5989  0.2648  0.5819  1
  O  O187  1  0.6036  0.2733  0.9666  1
  O  O188  1  0.6071  0.7513  0.9091  1
  O  O189  1  0.6086  0.5826  0.9157  1
  O  O190  1  0.6102  0.3918  0.3155  1
  O  O191  1  0.6108  0.3991  0.9112  1
  O  O192  1  0.6141  0.0660  0.9715  1
  O  O193  1  0.6172  0.0845  0.2508  1
  O  O194  1  0.6244  0.7301  0.6428  1
  O  O195  1  0.6282  0.9394  0.5269  1
  O  O196  1  0.6311  0.2646  0.8607  1
  O  O197  1  0.6421  0.5890  0.1960  1
  O  O198  1  0.6572  0.1545  0.7586  1
  O  O199  1  0.6716  0.4854  0.0835  1
  O  O200  1  0.6803  0.1752  0.3577  1
  O  O201  1  0.6827  0.8332  0.7495  1
  O  O202  1  0.6858  0.1546  0.0807  1
  O  O203  1  0.6886  0.8256  0.4169  1
  O  O204  1  0.6985  0.5150  0.6978  1
  O  O205  1  0.6997  0.5053  0.4134  1
  O  O206  1  0.7038  0.1606  0.4765  1
  O  O207  1  0.7140  0.4934  0.8044  1
  O  O208  1  0.7145  0.8348  0.1332  1
  O  O209  1  0.7266  0.8551  0.0284  1
  O  O210  1  0.7803  0.3493  0.5314  1
  O  O211  1  0.7812  0.9927  0.3024  1
  O  O212  1  0.7816  0.3321  0.6369  1
  O  O213  1  0.7967  0.0091  0.9120  1
  O  O214  1  0.7969  0.6649  0.9743  1
  O  O215  1  0.7973  0.0143  0.1960  1
  O  O216  1  0.8145  0.6756  0.8558  1
  O  O217  1  0.8161  0.9902  0.5868  1
  O  O218  1  0.8176  0.3438  0.2484  1
  O  O219  1  0.8182  0.6532  0.5824  1
  O  O220  1  0.8241  0.3153  0.9179  1
  O  O221  1  0.8447  0.6480  0.2568  1
  O  O222  1  0.8721  0.0913  0.6941  1
  O  O223  1  0.8769  0.7604  0.3634  1
  O  O224  1  0.8838  0.5810  0.7511  1
  O  O225  1  0.8846  0.5656  0.4699  1
  O  O226  1  0.8858  0.4310  0.7416  1
  O  O227  1  0.8869  0.2229  0.1477  1
  O  O228  1  0.8889  0.4199  0.0213  1
  O  O229  1  0.8899  0.0822  0.4144  1
  O  O230  1  0.8904  0.2505  0.4101  1
  O  O231  1  0.8918  0.2441  0.7432  1
  O  O232  1  0.8932  0.8912  0.8157  1
  O  O233  1  0.8984  0.7756  0.4694  1
  O  O234  1  0.9006  0.9199  0.0883  1
  O  O235  1  0.9054  0.7703  0.0802  1
  O  O236  1  0.9079  0.5720  0.0762  1
  O  O237  1  0.9133  0.5626  0.3632  1
  O  O238  1  0.9144  0.1167  0.8110  1
  O  O239  1  0.9148  0.8960  0.4104  1
  O  O240  1  0.9238  0.4419  0.1401  1
  O  O241  1  0.9277  0.8970  0.6975  1
  O  O242  1  0.9300  0.4369  0.4185  1
  O  O243  1  0.9348  0.2175  0.0293  1
  O  O244  1  0.9355  0.7559  0.7505  1
  O  O245  1  0.9416  0.0812  0.0909  1
]