data_[Na18Ca12Ti12Si9S27O144]
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
  Ti  1.5400  1.4000  0.8517
  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 [8.9546]
_cell_length_b [15.6011]
_cell_length_c [23.0387]
_cell_angle_alpha [90.2027]
_cell_angle_beta [90.1176]
_cell_angle_gamma [90.0508]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na6Ca4Ti4Si3(S3O16)3]
_chemical_formula_sum '[Na18 Ca12 Ti12 Si9 S27 O144]'
_cell_volume [3218.4996]
_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  0.0081  0.9924  0.4945  1
  Na  Na1  1  0.0238  0.6813  0.3376  1
  Na  Na2  1  0.1155  0.5002  0.7573  1
  Na  Na3  1  0.3809  0.0012  0.2582  1
  Na  Na4  1  0.4779  0.1788  0.8405  1
  Na  Na5  1  0.4905  0.1637  0.3316  1
  Na  Na6  1  0.4937  0.4925  0.9987  1
  Na  Na7  1  0.4996  0.4996  0.4995  1
  Na  Na8  1  0.5114  0.8164  0.6561  1
  Na  Na9  1  0.5238  0.8392  0.1623  1
  Na  Na10  1  0.6321  0.9963  0.7502  1
  Na  Na11  1  0.6548  0.6758  0.0867  1
  Na  Na12  1  0.8524  0.1731  0.5828  1
  Na  Na13  1  0.8707  0.4969  0.2513  1
  Na  Na14  1  0.9774  0.3363  0.6599  1
  Na  Na15  1  0.9932  0.3072  0.1650  1
  Na  Na16  1  0.9952  0.6647  0.8396  1
  Na  Na17  1  0.9962  0.9967  0.0068  1
  Ca  Ca18  1  0.0005  0.3397  0.5113  1
  Ca  Ca19  1  0.0047  0.6714  0.1876  1
  Ca  Ca20  1  0.0063  0.3327  0.8228  1
  Ca  Ca21  1  0.0068  0.9930  0.6435  1
  Ca  Ca22  1  0.0078  0.3170  0.3161  1
  Ca  Ca23  1  0.4925  0.4933  0.1443  1
  Ca  Ca24  1  0.4926  0.8337  0.3230  1
  Ca  Ca25  1  0.4953  0.1698  0.6872  1
  Ca  Ca26  1  0.4955  0.8248  0.8202  1
  Ca  Ca27  1  0.5015  0.8394  0.0123  1
  Ca  Ca28  1  0.5094  0.1755  0.1873  1
  Ca  Ca29  1  0.9869  0.6765  0.6844  1
  Ti  Ti30  1  0.0036  0.6707  0.9861  1
  Ti  Ti31  1  0.0086  0.0087  0.8561  1
  Ti  Ti32  1  0.0117  0.3236  0.0097  1
  Ti  Ti33  1  0.0214  0.0041  0.3524  1
  Ti  Ti34  1  0.4865  0.4959  0.8575  1
  Ti  Ti35  1  0.4893  0.8235  0.5080  1
  Ti  Ti36  1  0.4915  0.5082  0.3551  1
  Ti  Ti37  1  0.4966  0.1698  0.4834  1
  Ti  Ti38  1  0.5012  0.1618  0.9866  1
  Ti  Ti39  1  0.5184  0.5028  0.6358  1
  Ti  Ti40  1  0.9835  0.0104  0.1404  1
  Ti  Ti41  1  0.9928  0.6655  0.4834  1
  Si  Si42  1  0.1377  0.4868  0.9159  1
  Si  Si43  1  0.1435  0.1412  0.2460  1
  Si  Si44  1  0.1658  0.1841  0.9145  1
  Si  Si45  1  0.3346  0.6827  0.4145  1
  Si  Si46  1  0.3560  0.9858  0.4164  1
  Si  Si47  1  0.6482  0.3124  0.5845  1
  Si  Si48  1  0.7020  0.6755  0.5818  1
  Si  Si49  1  0.7966  0.1755  0.0821  1
  Si  Si50  1  0.8553  0.8170  0.0858  1
  S  S51  1  0.1393  0.8616  0.2501  1
  S  S52  1  0.1539  0.5220  0.5866  1
  S  S53  1  0.1551  0.8111  0.5772  1
  S  S54  1  0.1804  0.8340  0.9154  1
  S  S55  1  0.2035  0.1670  0.5799  1
  S  S56  1  0.2075  0.5006  0.2556  1
  S  S57  1  0.2920  0.9992  0.7555  1
  S  S58  1  0.2972  0.6664  0.0800  1
  S  S59  1  0.3196  0.3344  0.4161  1
  S  S60  1  0.3458  0.3114  0.0770  1
  S  S61  1  0.3475  0.0222  0.0848  1
  S  S62  1  0.3622  0.3634  0.7492  1
  S  S63  1  0.3639  0.6359  0.7501  1
  S  S64  1  0.6384  0.0166  0.5806  1
  S  S65  1  0.6416  0.3591  0.2568  1
  S  S66  1  0.6426  0.6440  0.2520  1
  S  S67  1  0.6578  0.9923  0.9123  1
  S  S68  1  0.6582  0.6734  0.9181  1
  S  S69  1  0.6951  0.3317  0.9186  1
  S  S70  1  0.7230  0.9973  0.2496  1
  S  S71  1  0.7770  0.4986  0.7489  1
  S  S72  1  0.8015  0.8310  0.4205  1
  S  S73  1  0.8406  0.1730  0.4194  1
  S  S74  1  0.8424  0.4919  0.4125  1
  S  S75  1  0.8574  0.8570  0.7563  1
  S  S76  1  0.8576  0.1435  0.7519  1
  S  S77  1  0.8615  0.5165  0.0801  1
  O  O78  1  0.0625  0.2321  0.2448  1
  O  O79  1  0.0739  0.2322  0.9681  1
  O  O80  1  0.0742  0.4642  0.8528  1
  O  O81  1  0.0744  0.7750  0.2539  1
  O  O82  1  0.0793  0.0825  0.1908  1
  O  O83  1  0.0802  0.9106  0.9060  1
  O  O84  1  0.0825  0.0866  0.9058  1
  O  O85  1  0.0825  0.7568  0.9230  1
  O  O86  1  0.0828  0.8961  0.5744  1
  O  O87  1  0.0856  0.5829  0.9366  1
  O  O88  1  0.0901  0.0844  0.3069  1
  O  O89  1  0.0904  0.9067  0.3057  1
  O  O90  1  0.0905  0.7581  0.5297  1
  O  O91  1  0.0911  0.9084  0.1986  1
  O  O92  1  0.0964  0.4344  0.5796  1
  O  O93  1  0.0979  0.5585  0.6413  1
  O  O94  1  0.1036  0.4129  0.9652  1
  O  O95  1  0.1055  0.2431  0.5765  1
  O  O96  1  0.1059  0.0891  0.5763  1
  O  O97  1  0.1080  0.4256  0.2591  1
  O  O98  1  0.1146  0.5756  0.5354  1
  O  O99  1  0.1152  0.5794  0.2590  1
  O  O100  1  0.1354  0.7702  0.6338  1
  O  O101  1  0.1569  0.2358  0.8561  1
  O  O102  1  0.1625  0.6631  0.4354  1
  O  O103  1  0.1680  0.9929  0.4097  1
  O  O104  1  0.1808  0.3218  0.0682  1
  O  O105  1  0.1811  0.0196  0.0834  1
  O  O106  1  0.1892  1.0000  0.8071  1
  O  O107  1  0.1941  0.6637  0.0287  1
  O  O108  1  0.1967  0.3595  0.7494  1
  O  O109  1  0.1980  0.6405  0.7516  1
  O  O110  1  0.2065  0.9955  0.7017  1
  O  O111  1  0.2145  0.6679  0.1343  1
  O  O112  1  0.2275  0.3200  0.3648  1
  O  O113  1  0.2335  0.3522  0.4685  1
  O  O114  1  0.2693  0.8515  0.9672  1
  O  O115  1  0.2712  0.8185  0.8636  1
  O  O116  1  0.2854  0.1689  0.6347  1
  O  O117  1  0.2932  0.4963  0.2019  1
  O  O118  1  0.3056  0.8581  0.2500  1
  O  O119  1  0.3061  0.1647  0.5292  1
  O  O120  1  0.3114  0.5017  0.3073  1
  O  O121  1  0.3196  0.8214  0.5687  1
  O  O122  1  0.3225  0.1400  0.2518  1
  O  O123  1  0.3232  0.5182  0.5889  1
  O  O124  1  0.3310  0.4939  0.9067  1
  O  O125  1  0.3376  0.1632  0.9338  1
  O  O126  1  0.3411  0.7352  0.3565  1
  O  O127  1  0.3662  0.2707  0.1332  1
  O  O128  1  0.3869  0.0771  0.7592  1
  O  O129  1  0.3909  0.9230  0.7583  1
  O  O130  1  0.3934  0.0763  0.0328  1
  O  O131  1  0.3940  0.5885  0.0759  1
  O  O132  1  0.3944  0.7426  0.0763  1
  O  O133  1  0.3976  0.9117  0.4660  1
  O  O134  1  0.4047  0.0598  0.1385  1
  O  O135  1  0.4080  0.5872  0.8044  1
  O  O136  1  0.4082  0.9359  0.0771  1
  O  O137  1  0.4084  0.2587  0.0289  1
  O  O138  1  0.4090  0.4131  0.6985  1
  O  O139  1  0.4110  0.4099  0.8049  1
  O  O140  1  0.4140  0.0812  0.4393  1
  O  O141  1  0.4153  0.5908  0.6976  1
  O  O142  1  0.4159  0.2563  0.4234  1
  O  O143  1  0.4174  0.5857  0.4065  1
  O  O144  1  0.4175  0.3967  0.0737  1
  O  O145  1  0.4216  0.4106  0.4071  1
  O  O146  1  0.4264  0.7308  0.4684  1
  O  O147  1  0.4270  0.9639  0.3547  1
  O  O148  1  0.4298  0.2782  0.7530  1
  O  O149  1  0.4300  0.7222  0.7519  1
  O  O150  1  0.5651  0.4101  0.5922  1
  O  O151  1  0.5708  0.2609  0.5276  1
  O  O152  1  0.5719  0.2743  0.2603  1
  O  O153  1  0.5766  0.9310  0.5693  1
  O  O154  1  0.5839  0.7307  0.2559  1
  O  O155  1  0.5851  0.5897  0.3019  1
  O  O156  1  0.5858  0.4124  0.3064  1
  O  O157  1  0.5862  0.7067  0.9706  1
  O  O158  1  0.5872  0.0459  0.6386  1
  O  O159  1  0.5901  0.7544  0.5649  1
  O  O160  1  0.5905  0.2592  0.9302  1
  O  O161  1  0.5911  0.0787  0.9221  1
  O  O162  1  0.5921  0.9557  0.8590  1
  O  O163  1  0.5925  0.5857  0.9061  1
  O  O164  1  0.5948  0.0807  0.5354  1
  O  O165  1  0.5971  0.6042  0.1965  1
  O  O166  1  0.5984  0.4118  0.9115  1
  O  O167  1  0.6005  0.5834  0.5889  1
  O  O168  1  0.6094  0.4029  0.2016  1
  O  O169  1  0.6239  0.9206  0.2481  1
  O  O170  1  0.6294  0.0754  0.2510  1
  O  O171  1  0.6303  0.2535  0.6403  1
  O  O172  1  0.6360  0.7284  0.8675  1
  O  O173  1  0.6389  0.9371  0.9626  1
  O  O174  1  0.6741  0.1580  0.0277  1
  O  O175  1  0.6753  0.1623  0.4281  1
  O  O176  1  0.6762  0.5051  0.4051  1
  O  O177  1  0.6781  0.8268  0.0743  1
  O  O178  1  0.6806  0.4996  0.8008  1
  O  O179  1  0.6843  0.4996  0.6943  1
  O  O180  1  0.6911  0.8494  0.7589  1
  O  O181  1  0.6917  0.1407  0.7579  1
  O  O182  1  0.6939  0.5164  0.0780  1
  O  O183  1  0.6969  0.8417  0.4699  1
  O  O184  1  0.7153  0.1977  0.1407  1
  O  O185  1  0.7242  0.8102  0.3665  1
  O  O186  1  0.7736  0.3140  0.8644  1
  O  O187  1  0.7804  0.6953  0.6419  1
  O  O188  1  0.7963  0.3483  0.9679  1
  O  O189  1  0.8059  0.0158  0.5790  1
  O  O190  1  0.8068  0.3543  0.2605  1
  O  O191  1  0.8086  0.6407  0.2579  1
  O  O192  1  0.8111  0.9951  0.1941  1
  O  O193  1  0.8208  0.9960  0.3013  1
  O  O194  1  0.8223  0.6619  0.9266  1
  O  O195  1  0.8239  0.0046  0.9046  1
  O  O196  1  0.8244  0.6565  0.5286  1
  O  O197  1  0.8245  0.3263  0.5750  1
  O  O198  1  0.8610  0.4380  0.4637  1
  O  O199  1  0.8615  0.2289  0.3694  1
  O  O200  1  0.8680  0.7512  0.1386  1
  O  O201  1  0.8722  0.4208  0.7466  1
  O  O202  1  0.8757  0.5755  0.7502  1
  O  O203  1  0.8887  0.9012  0.7013  1
  O  O204  1  0.8952  0.9088  0.4163  1
  O  O205  1  0.8980  0.0853  0.0875  1
  O  O206  1  0.9026  0.1033  0.6967  1
  O  O207  1  0.9037  0.0853  0.4083  1
  O  O208  1  0.9055  0.5809  0.0344  1
  O  O209  1  0.9059  0.7560  0.4324  1
  O  O210  1  0.9060  0.2559  0.0625  1
  O  O211  1  0.9082  0.4553  0.3598  1
  O  O212  1  0.9094  0.9101  0.8063  1
  O  O213  1  0.9096  0.5788  0.4227  1
  O  O214  1  0.9112  0.2072  0.4725  1
  O  O215  1  0.9134  0.5461  0.1377  1
  O  O216  1  0.9151  0.0892  0.8020  1
  O  O217  1  0.9169  0.2303  0.7556  1
  O  O218  1  0.9229  0.4315  0.0677  1
  O  O219  1  0.9295  0.7723  0.7596  1
  O  O220  1  0.9303  0.7603  0.0280  1
  O  O221  1  0.9408  0.9106  0.0923  1
]