data_[Na30Ca6Ti18Si21S15O144]
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 [9.0319]
_cell_length_b [15.5827]
_cell_length_c [22.4187]
_cell_angle_alpha [90.3744]
_cell_angle_beta [90.0498]
_cell_angle_gamma [90.0449]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na10Ca2Ti6Si7S5O48]
_chemical_formula_sum '[Na30 Ca6 Ti18 Si21 S15 O144]'
_cell_volume [3155.1812]
_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  0.0048  0.0100  0.4985  1
  Na  Na1  1  0.0053  0.9849  0.9985  1
  Na  Na2  1  0.0080  0.3398  0.1594  1
  Na  Na3  1  0.1377  0.5038  0.2439  1
  Na  Na4  1  0.1730  0.1541  0.9165  1
  Na  Na5  1  0.1790  0.5121  0.9168  1
  Na  Na6  1  0.1818  0.8480  0.5765  1
  Na  Na7  1  0.1896  0.8104  0.2468  1
  Na  Na8  1  0.1942  0.1885  0.2512  1
  Na  Na9  1  0.3045  0.6865  0.7526  1
  Na  Na10  1  0.3084  0.3104  0.7473  1
  Na  Na11  1  0.3215  0.6529  0.4151  1
  Na  Na12  1  0.3625  0.0043  0.7447  1
  Na  Na13  1  0.4953  0.4827  0.4980  1
  Na  Na14  1  0.5013  0.1695  0.3325  1
  Na  Na15  1  0.5023  0.8253  0.1648  1
  Na  Na16  1  0.5064  0.1715  0.8318  1
  Na  Na17  1  0.5107  0.8276  0.6623  1
  Na  Na18  1  0.5168  0.4941  0.0003  1
  Na  Na19  1  0.6169  0.0058  0.2538  1
  Na  Na20  1  0.6750  0.9839  0.5862  1
  Na  Na21  1  0.6751  0.3103  0.2526  1
  Na  Na22  1  0.6917  0.0049  0.9243  1
  Na  Na23  1  0.8111  0.5057  0.4241  1
  Na  Na24  1  0.8251  0.8094  0.7465  1
  Na  Na25  1  0.8611  0.8383  0.4173  1
  Na  Na26  1  0.8865  0.5053  0.7537  1
  Na  Na27  1  0.9930  0.6737  0.8324  1
  Na  Na28  1  0.9989  0.3270  0.6644  1
  Na  Na29  1  0.9998  0.6626  0.3319  1
  Ca  Ca30  1  0.0041  0.6606  0.1822  1
  Ca  Ca31  1  0.4958  0.1634  0.6832  1
  Ca  Ca32  1  0.4979  0.1691  0.1842  1
  Ca  Ca33  1  0.5018  0.8357  0.0166  1
  Ca  Ca34  1  0.9958  0.6692  0.6848  1
  Ca  Ca35  1  1.0000  0.3363  0.5157  1
  Ti  Ti36  1  0.0000  0.3411  0.0115  1
  Ti  Ti37  1  0.0021  0.0040  0.3548  1
  Ti  Ti38  1  0.0104  0.3268  0.8166  1
  Ti  Ti39  1  0.0140  0.0074  0.1491  1
  Ti  Ti40  1  0.0153  0.9990  0.8559  1
  Ti  Ti41  1  0.0292  0.9999  0.6437  1
  Ti  Ti42  1  0.4661  0.5047  0.1453  1
  Ti  Ti43  1  0.4847  0.4979  0.3562  1
  Ti  Ti44  1  0.4894  0.5057  0.6502  1
  Ti  Ti45  1  0.4910  0.8296  0.3168  1
  Ti  Ti46  1  0.5036  0.5013  0.8552  1
  Ti  Ti47  1  0.5072  0.1613  0.4766  1
  Ti  Ti48  1  0.5083  0.1695  0.9733  1
  Ti  Ti49  1  0.5090  0.8384  0.5130  1
  Ti  Ti50  1  0.5107  0.8359  0.8164  1
  Ti  Ti51  1  0.9811  0.6595  0.9808  1
  Ti  Ti52  1  0.9899  0.3365  0.3163  1
  Ti  Ti53  1  0.9917  0.6737  0.4758  1
  Si  Si54  1  0.1308  0.1470  0.7521  1
  Si  Si55  1  0.1431  0.5142  0.0824  1
  Si  Si56  1  0.1453  0.4818  0.4182  1
  Si  Si57  1  0.1566  0.8596  0.7510  1
  Si  Si58  1  0.2085  0.8365  0.4182  1
  Si  Si59  1  0.2126  0.4941  0.7537  1
  Si  Si60  1  0.2876  0.9944  0.2527  1
  Si  Si61  1  0.2953  0.3349  0.9167  1
  Si  Si62  1  0.3449  0.3605  0.2509  1
  Si  Si63  1  0.3541  0.9805  0.9178  1
  Si  Si64  1  0.3578  0.0181  0.5819  1
  Si  Si65  1  0.3670  0.6483  0.2532  1
  Si  Si66  1  0.6365  0.6458  0.7537  1
  Si  Si67  1  0.6425  0.6893  0.4161  1
  Si  Si68  1  0.6433  0.9806  0.4120  1
  Si  Si69  1  0.6971  0.3323  0.4157  1
  Si  Si70  1  0.8039  0.8319  0.9160  1
  Si  Si71  1  0.8459  0.8169  0.5850  1
  Si  Si72  1  0.8517  0.4771  0.9128  1
  Si  Si73  1  0.8572  0.1908  0.9174  1
  Si  Si74  1  0.8638  0.1463  0.2531  1
  S  S75  1  0.1392  0.8190  0.0854  1
  S  S76  1  0.1535  0.1841  0.4144  1
  S  S77  1  0.1952  0.1659  0.0814  1
  S  S78  1  0.3031  0.6638  0.5811  1
  S  S79  1  0.3484  0.6844  0.9138  1
  S  S80  1  0.3594  0.3201  0.5853  1
  S  S81  1  0.6472  0.3612  0.7508  1
  S  S82  1  0.6522  0.3166  0.0816  1
  S  S83  1  0.6614  0.0193  0.0844  1
  S  S84  1  0.6996  0.6593  0.0841  1
  S  S85  1  0.7144  0.9977  0.7526  1
  S  S86  1  0.7834  0.4973  0.2530  1
  S  S87  1  0.7972  0.1639  0.5830  1
  S  S88  1  0.8383  0.5183  0.5845  1
  S  S89  1  0.8526  0.8605  0.2506  1
  O  O90  1  0.0557  0.2437  0.7539  1
  O  O91  1  0.0596  0.5771  0.4236  1
  O  O92  1  0.0611  0.4301  0.3603  1
  O  O93  1  0.0631  0.9058  0.0862  1
  O  O94  1  0.0744  0.0934  0.6913  1
  O  O95  1  0.0761  0.4174  0.0703  1
  O  O96  1  0.0766  0.7696  0.0342  1
  O  O97  1  0.0835  0.7662  0.7521  1
  O  O98  1  0.0835  0.9171  0.8038  1
  O  O99  1  0.0840  0.0920  0.8099  1
  O  O100  1  0.0870  0.5418  0.1470  1
  O  O101  1  0.0903  0.0950  0.4070  1
  O  O102  1  0.0906  0.2174  0.4690  1
  O  O103  1  0.0911  0.9146  0.4108  1
  O  O104  1  0.0953  0.2397  0.0750  1
  O  O105  1  0.0973  0.5823  0.0273  1
  O  O106  1  0.1051  0.7472  0.4255  1
  O  O107  1  0.1052  0.0832  0.0849  1
  O  O108  1  0.1070  0.7768  0.1430  1
  O  O109  1  0.1089  0.4078  0.7540  1
  O  O110  1  0.1171  0.5804  0.7526  1
  O  O111  1  0.1182  0.2370  0.3607  1
  O  O112  1  0.1197  0.9149  0.6880  1
  O  O113  1  0.1417  0.4286  0.4767  1
  O  O114  1  0.1638  0.3537  0.2565  1
  O  O115  1  0.1674  0.9958  0.3073  1
  O  O116  1  0.1736  0.0120  0.5848  1
  O  O117  1  0.1770  0.3516  0.9698  1
  O  O118  1  0.1793  0.9850  0.1913  1
  O  O119  1  0.1810  0.0058  0.9052  1
  O  O120  1  0.1841  0.6733  0.9153  1
  O  O121  1  0.1874  0.6585  0.2548  1
  O  O122  1  0.1930  0.3114  0.8567  1
  O  O123  1  0.1985  0.3303  0.5826  1
  O  O124  1  0.2057  0.6538  0.5281  1
  O  O125  1  0.2179  0.6764  0.6365  1
  O  O126  1  0.2760  0.1763  0.1380  1
  O  O127  1  0.2959  0.1557  0.0294  1
  O  O128  1  0.2999  0.8293  0.0819  1
  O  O129  1  0.3108  0.1576  0.7535  1
  O  O130  1  0.3117  0.8454  0.4765  1
  O  O131  1  0.3148  0.8150  0.3593  1
  O  O132  1  0.3179  0.1766  0.4173  1
  O  O133  1  0.3198  0.5050  0.4050  1
  O  O134  1  0.3248  0.4848  0.6932  1
  O  O135  1  0.3254  0.4962  0.8107  1
  O  O136  1  0.3302  0.5103  0.0842  1
  O  O137  1  0.3380  0.8541  0.7567  1
  O  O138  1  0.3606  0.9284  0.9767  1
  O  O139  1  0.3828  0.0809  0.2524  1
  O  O140  1  0.3843  0.7372  0.8599  1
  O  O141  1  0.3843  0.4197  0.1906  1
  O  O142  1  0.3909  0.9083  0.2542  1
  O  O143  1  0.3925  0.2770  0.6425  1
  O  O144  1  0.3932  0.2468  0.9288  1
  O  O145  1  0.3953  0.5838  0.5855  1
  O  O146  1  0.3972  0.4196  0.9115  1
  O  O147  1  0.3984  0.7409  0.5757  1
  O  O148  1  0.4057  0.0865  0.5288  1
  O  O149  1  0.4083  0.7194  0.9681  1
  O  O150  1  0.4116  0.5949  0.9076  1
  O  O151  1  0.4157  0.5907  0.3093  1
  O  O152  1  0.4178  0.4144  0.3056  1
  O  O153  1  0.4179  0.9198  0.5698  1
  O  O154  1  0.4202  0.2674  0.2503  1
  O  O155  1  0.4206  0.2721  0.5336  1
  O  O156  1  0.4221  0.5977  0.1906  1
  O  O157  1  0.4322  0.0415  0.6447  1
  O  O158  1  0.4355  0.4070  0.5868  1
  O  O159  1  0.4397  0.9314  0.8602  1
  O  O160  1  0.4402  0.0773  0.9246  1
  O  O161  1  0.4434  0.7443  0.2553  1
  O  O162  1  0.5539  0.7398  0.7564  1
  O  O163  1  0.5607  0.7374  0.4716  1
  O  O164  1  0.5639  0.5940  0.6941  1
  O  O165  1  0.5688  0.9359  0.3529  1
  O  O166  1  0.5701  0.0760  0.4250  1
  O  O167  1  0.5786  0.2752  0.7482  1
  O  O168  1  0.5806  0.4022  0.0820  1
  O  O169  1  0.5809  0.2634  0.0330  1
  O  O170  1  0.5825  0.5920  0.4110  1
  O  O171  1  0.5870  0.4021  0.8055  1
  O  O172  1  0.5876  0.5833  0.8089  1
  O  O173  1  0.5919  0.4159  0.4016  1
  O  O174  1  0.5948  0.2456  0.4259  1
  O  O175  1  0.5978  0.9331  0.0831  1
  O  O176  1  0.5980  0.7310  0.0781  1
  O  O177  1  0.6086  0.0703  0.7528  1
  O  O178  1  0.6101  0.0610  0.1397  1
  O  O179  1  0.6108  0.4131  0.6969  1
  O  O180  1  0.6137  0.9182  0.4698  1
  O  O181  1  0.6175  0.0713  0.0305  1
  O  O182  1  0.6183  0.7549  0.3592  1
  O  O183  1  0.6189  0.5760  0.0844  1
  O  O184  1  0.6229  0.9146  0.7538  1
  O  O185  1  0.6325  0.2746  0.1398  1
  O  O186  1  0.6692  0.8326  0.5706  1
  O  O187  1  0.6716  0.5142  0.5855  1
  O  O188  1  0.6738  0.4895  0.9072  1
  O  O189  1  0.6741  0.1812  0.9275  1
  O  O190  1  0.6868  0.8166  0.8561  1
  O  O191  1  0.6876  0.1554  0.2512  1
  O  O192  1  0.6888  0.8557  0.2511  1
  O  O193  1  0.6906  0.4897  0.1995  1
  O  O194  1  0.6951  0.1571  0.5299  1
  O  O195  1  0.6991  0.5039  0.3086  1
  O  O196  1  0.7066  0.8633  0.9704  1
  O  O197  1  0.7119  0.1735  0.6381  1
  O  O198  1  0.7865  0.6710  0.1385  1
  O  O199  1  0.7944  0.3627  0.4704  1
  O  O200  1  0.8017  0.9908  0.6971  1
  O  O201  1  0.8036  0.6553  0.0302  1
  O  O202  1  0.8038  0.0038  0.8067  1
  O  O203  1  0.8106  0.3564  0.7529  1
  O  O204  1  0.8125  0.3166  0.3557  1
  O  O205  1  0.8127  0.6525  0.7546  1
  O  O206  1  0.8138  0.3245  0.0717  1
  O  O207  1  0.8241  0.9878  0.4078  1
  O  O208  1  0.8255  0.6839  0.4260  1
  O  O209  1  0.8276  0.0147  0.0849  1
  O  O210  1  0.8587  0.7715  0.6479  1
  O  O211  1  0.8764  0.4144  0.2539  1
  O  O212  1  0.8780  0.0792  0.5839  1
  O  O213  1  0.8810  0.5706  0.5308  1
  O  O214  1  0.8876  0.4168  0.9704  1
  O  O215  1  0.8886  0.2529  0.8591  1
  O  O216  1  0.8897  0.5698  0.2520  1
  O  O217  1  0.8915  0.5583  0.6401  1
  O  O218  1  0.8924  0.9144  0.1983  1
  O  O219  1  0.9000  0.4317  0.5824  1
  O  O220  1  0.9012  0.2345  0.5783  1
  O  O221  1  0.9034  0.7441  0.9268  1
  O  O222  1  0.9059  0.0832  0.3091  1
  O  O223  1  0.9083  0.8993  0.3074  1
  O  O224  1  0.9096  0.9150  0.9008  1
  O  O225  1  0.9155  0.0924  0.9106  1
  O  O226  1  0.9211  0.7746  0.2475  1
  O  O227  1  0.9288  0.9126  0.5866  1
  O  O228  1  0.9319  0.5725  0.9256  1
  O  O229  1  0.9322  0.7607  0.5295  1
  O  O230  1  0.9387  0.4360  0.8548  1
  O  O231  1  0.9390  0.0941  0.1942  1
  O  O232  1  0.9411  0.2360  0.9730  1
  O  O233  1  0.9471  0.2397  0.2569  1
]