data_[Na30Ca18Ti6Si9S27O144]
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 [9.2991]
_cell_length_b [15.9953]
_cell_length_c [23.1363]
_cell_angle_alpha [90.1934]
_cell_angle_beta [90.0614]
_cell_angle_gamma [90.1493]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na10Ca6Ti2Si3(S3O16)3]
_chemical_formula_sum '[Na30 Ca18 Ti6 Si9 S27 O144]'
_cell_volume [3441.2776]
_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  0.0005  0.6700  0.6706  1
  Na  Na1  1  0.0036  0.3359  0.3357  1
  Na  Na2  1  0.0347  0.0053  0.4965  1
  Na  Na3  1  0.1425  0.8434  0.5869  1
  Na  Na4  1  0.1468  0.1683  0.9132  1
  Na  Na5  1  0.1593  0.8178  0.2468  1
  Na  Na6  1  0.1810  0.1861  0.2526  1
  Na  Na7  1  0.1898  0.1451  0.5853  1
  Na  Na8  1  0.3094  0.6438  0.0842  1
  Na  Na9  1  0.3169  0.6864  0.7507  1
  Na  Na10  1  0.3560  0.3423  0.0843  1
  Na  Na11  1  0.4735  0.4955  0.9962  1
  Na  Na12  1  0.4972  0.1681  0.6649  1
  Na  Na13  1  0.4997  0.8382  0.8347  1
  Na  Na14  1  0.5028  0.1693  0.1705  1
  Na  Na15  1  0.5052  0.8235  0.3388  1
  Na  Na16  1  0.5059  0.4937  0.4960  1
  Na  Na17  1  0.6578  0.0045  0.2471  1
  Na  Na18  1  0.6720  0.3130  0.2489  1
  Na  Na19  1  0.6755  0.0158  0.5842  1
  Na  Na20  1  0.6805  0.6483  0.5779  1
  Na  Na21  1  0.6960  0.6900  0.2660  1
  Na  Na22  1  0.8135  0.8310  0.4099  1
  Na  Na23  1  0.8220  0.1486  0.0799  1
  Na  Na24  1  0.8251  0.5137  0.0831  1
  Na  Na25  1  0.8283  0.8135  0.7495  1
  Na  Na26  1  0.8552  0.5098  0.7463  1
  Na  Na27  1  0.9819  0.3191  0.8388  1
  Na  Na28  1  0.9829  0.9870  0.9970  1
  Na  Na29  1  0.9957  0.6709  0.1654  1
  Ca  Ca30  1  0.0000  0.6654  0.0131  1
  Ca  Ca31  1  0.0001  0.6705  0.8207  1
  Ca  Ca32  1  0.0009  0.3296  0.6872  1
  Ca  Ca33  1  0.0045  0.9999  0.6544  1
  Ca  Ca34  1  0.4906  0.8318  0.4797  1
  Ca  Ca35  1  0.4939  0.4984  0.1535  1
  Ca  Ca36  1  0.4968  0.4959  0.6485  1
  Ca  Ca37  1  0.4982  0.1665  0.5132  1
  Ca  Ca38  1  0.5009  0.1695  0.3210  1
  Ca  Ca39  1  0.5044  0.8360  0.9820  1
  Ca  Ca40  1  0.5106  0.8357  0.1846  1
  Ca  Ca41  1  0.5119  0.1665  0.8186  1
  Ca  Ca42  1  0.5232  0.1641  0.0055  1
  Ca  Ca43  1  0.9881  0.6581  0.5081  1
  Ca  Ca44  1  0.9961  0.3354  0.9790  1
  Ca  Ca45  1  0.9962  0.3353  0.4821  1
  Ca  Ca46  1  0.9985  0.9961  0.1482  1
  Ca  Ca47  1  0.9996  0.6620  0.3207  1
  Ti  Ti48  1  0.0072  0.9982  0.8497  1
  Ti  Ti49  1  0.0222  0.3416  0.1913  1
  Ti  Ti50  1  0.4783  0.8431  0.6923  1
  Ti  Ti51  1  0.4865  0.4968  0.3532  1
  Ti  Ti52  1  0.5056  0.5086  0.8460  1
  Ti  Ti53  1  0.9852  0.0075  0.3428  1
  Si  Si54  1  0.1456  0.4823  0.0853  1
  Si  Si55  1  0.1463  0.8532  0.7478  1
  Si  Si56  1  0.3530  0.3530  0.2486  1
  Si  Si57  1  0.3531  0.9830  0.5859  1
  Si  Si58  1  0.6462  0.6530  0.7448  1
  Si  Si59  1  0.6849  0.6616  0.4129  1
  Si  Si60  1  0.8160  0.1611  0.9157  1
  Si  Si61  1  0.8523  0.1540  0.2434  1
  Si  Si62  1  0.8536  0.8504  0.2520  1
  S  S63  1  0.1418  0.8275  0.4137  1
  S  S64  1  0.1470  0.1491  0.7544  1
  S  S65  1  0.1504  0.1918  0.0876  1
  S  S66  1  0.1636  0.5105  0.4135  1
  S  S67  1  0.1828  0.1599  0.4142  1
  S  S68  1  0.2026  0.8310  0.0835  1
  S  S69  1  0.2097  0.4977  0.7551  1
  S  S70  1  0.2869  0.9986  0.2542  1
  S  S71  1  0.2967  0.3310  0.5820  1
  S  S72  1  0.3174  0.6597  0.9138  1
  S  S73  1  0.3371  0.0137  0.9123  1
  S  S74  1  0.3508  0.6909  0.5901  1
  S  S75  1  0.3561  0.6485  0.2526  1
  S  S76  1  0.3564  0.3258  0.9153  1
  S  S77  1  0.6461  0.3582  0.7540  1
  S  S78  1  0.6487  0.3268  0.4118  1
  S  S79  1  0.6496  0.9893  0.0846  1
  S  S80  1  0.6516  0.6817  0.0841  1
  S  S81  1  0.6701  0.0150  0.4138  1
  S  S82  1  0.7009  0.9952  0.7472  1
  S  S83  1  0.7082  0.3322  0.0884  1
  S  S84  1  0.7915  0.8321  0.5861  1
  S  S85  1  0.7984  0.4945  0.2475  1
  S  S86  1  0.8287  0.5145  0.9116  1
  S  S87  1  0.8491  0.1827  0.5827  1
  S  S88  1  0.8500  0.4866  0.5869  1
  S  S89  1  0.8514  0.8262  0.9114  1
  O  O90  1  0.0603  0.5719  0.0876  1
  O  O91  1  0.0643  0.9100  0.4108  1
  O  O92  1  0.0738  0.2315  0.7581  1
  O  O93  1  0.0759  0.8810  0.6876  1
  O  O94  1  0.0789  0.4235  0.1437  1
  O  O95  1  0.0835  0.7844  0.4665  1
  O  O96  1  0.0876  0.2339  0.4173  1
  O  O97  1  0.0885  0.1069  0.0920  1
  O  O98  1  0.0896  0.0966  0.8038  1
  O  O99  1  0.0932  0.2294  0.0344  1
  O  O100  1  0.0935  0.0816  0.4086  1
  O  O101  1  0.0977  0.9177  0.8011  1
  O  O102  1  0.1007  0.7566  0.7583  1
  O  O103  1  0.1035  0.4252  0.4169  1
  O  O104  1  0.1058  0.2439  0.1403  1
  O  O105  1  0.1078  0.7772  0.3614  1
  O  O106  1  0.1090  0.9052  0.0807  1
  O  O107  1  0.1092  0.5519  0.3618  1
  O  O108  1  0.1123  0.4226  0.0318  1
  O  O109  1  0.1130  0.1083  0.6985  1
  O  O110  1  0.1143  0.4236  0.7553  1
  O  O111  1  0.1160  0.7514  0.0805  1
  O  O112  1  0.1185  0.5742  0.7603  1
  O  O113  1  0.1392  0.5596  0.4666  1
  O  O114  1  0.1698  0.3491  0.2438  1
  O  O115  1  0.1725  0.0083  0.9067  1
  O  O116  1  0.1793  0.9980  0.5888  1
  O  O117  1  0.1853  0.9934  0.3048  1
  O  O118  1  0.1907  0.6901  0.5876  1
  O  O119  1  0.1977  0.3335  0.9176  1
  O  O120  1  0.1999  0.6628  0.2582  1
  O  O121  1  0.2059  0.3349  0.5299  1
  O  O122  1  0.2062  0.3260  0.6349  1
  O  O123  1  0.2070  0.0144  0.2007  1
  O  O124  1  0.2252  0.6682  0.8624  1
  O  O125  1  0.2318  0.6483  0.9673  1
  O  O126  1  0.2700  0.1509  0.4681  1
  O  O127  1  0.2763  0.1681  0.3628  1
  O  O128  1  0.2839  0.8265  0.1395  1
  O  O129  1  0.2929  0.5060  0.7016  1
  O  O130  1  0.2981  0.8402  0.4163  1
  O  O131  1  0.3033  0.8323  0.0343  1
  O  O132  1  0.3038  0.1582  0.7591  1
  O  O133  1  0.3104  0.1906  0.0874  1
  O  O134  1  0.3115  0.4929  0.8059  1
  O  O135  1  0.3197  0.4972  0.0882  1
  O  O136  1  0.3276  0.5033  0.4085  1
  O  O137  1  0.3303  0.8494  0.7440  1
  O  O138  1  0.3589  0.0658  0.9649  1
  O  O139  1  0.3668  0.9178  0.2524  1
  O  O140  1  0.3828  0.2513  0.5808  1
  O  O141  1  0.3841  0.6088  0.1959  1
  O  O142  1  0.3858  0.9225  0.5330  1
  O  O143  1  0.3893  0.2666  0.8680  1
  O  O144  1  0.3908  0.0685  0.2619  1
  O  O145  1  0.3915  0.7419  0.6437  1
  O  O146  1  0.3937  0.4044  0.5829  1
  O  O147  1  0.3946  0.0549  0.8611  1
  O  O148  1  0.3952  0.9284  0.9176  1
  O  O149  1  0.3983  0.2566  0.2596  1
  O  O150  1  0.4002  0.4183  0.3024  1
  O  O151  1  0.4072  0.5803  0.9071  1
  O  O152  1  0.4101  0.6054  0.5945  1
  O  O153  1  0.4131  0.2924  0.9715  1
  O  O154  1  0.4144  0.7286  0.5384  1
  O  O155  1  0.4151  0.7324  0.9175  1
  O  O156  1  0.4158  0.5963  0.3003  1
  O  O157  1  0.4206  0.9236  0.6445  1
  O  O158  1  0.4244  0.4100  0.9059  1
  O  O159  1  0.4254  0.3814  0.1889  1
  O  O160  1  0.4317  0.7316  0.2552  1
  O  O161  1  0.4394  0.0723  0.5887  1
  O  O162  1  0.5604  0.7434  0.7459  1
  O  O163  1  0.5688  0.5918  0.8014  1
  O  O164  1  0.5758  0.4115  0.4070  1
  O  O165  1  0.5812  0.5760  0.3955  1
  O  O166  1  0.5838  0.0746  0.0839  1
  O  O167  1  0.5856  0.5960  0.0837  1
  O  O168  1  0.5858  0.2848  0.4626  1
  O  O169  1  0.5884  0.2737  0.7593  1
  O  O170  1  0.5885  0.7463  0.4151  1
  O  O171  1  0.5898  0.7280  0.0351  1
  O  O172  1  0.5953  0.4143  0.8035  1
  O  O173  1  0.5972  0.3943  0.6994  1
  O  O174  1  0.5991  0.0636  0.7554  1
  O  O175  1  0.5998  0.9384  0.0355  1
  O  O176  1  0.6077  0.0546  0.3622  1
  O  O177  1  0.6083  0.9498  0.1406  1
  O  O178  1  0.6099  0.2577  0.0859  1
  O  O179  1  0.6177  0.9275  0.4177  1
  O  O180  1  0.6185  0.9113  0.7450  1
  O  O181  1  0.6196  0.7245  0.1397  1
  O  O182  1  0.6198  0.4105  0.0889  1
  O  O183  1  0.6205  0.5958  0.6890  1
  O  O184  1  0.6237  0.2792  0.3580  1
  O  O185  1  0.6392  0.0628  0.4672  1
  O  O186  1  0.6652  0.5088  0.9037  1
  O  O187  1  0.6775  0.8508  0.2562  1
  O  O188  1  0.6808  0.1641  0.2554  1
  O  O189  1  0.6900  0.4962  0.5828  1
  O  O190  1  0.6901  0.1721  0.5788  1
  O  O191  1  0.6947  0.8395  0.9178  1
  O  O192  1  0.6954  0.4826  0.2958  1
  O  O193  1  0.6981  0.8240  0.6384  1
  O  O194  1  0.6998  0.1727  0.8657  1
  O  O195  1  0.7055  0.8356  0.5326  1
  O  O196  1  0.7217  0.5082  0.1921  1
  O  O197  1  0.7471  0.1422  0.9794  1
  O  O198  1  0.7670  0.6427  0.4743  1
  O  O199  1  0.7750  0.0061  0.6913  1
  O  O200  1  0.7922  0.6745  0.3585  1
  O  O201  1  0.7976  0.3250  0.1419  1
  O  O202  1  0.7988  0.3360  0.0366  1
  O  O203  1  0.8049  0.3410  0.4180  1
  O  O204  1  0.8056  0.9840  0.7954  1
  O  O205  1  0.8069  0.3601  0.7572  1
  O  O206  1  0.8094  0.9980  0.0801  1
  O  O207  1  0.8103  0.6721  0.0790  1
  O  O208  1  0.8181  0.6628  0.7557  1
  O  O209  1  0.8328  0.0115  0.4079  1
  O  O210  1  0.8525  0.5634  0.9654  1
  O  O211  1  0.8751  0.1002  0.1858  1
  O  O212  1  0.8752  0.7781  0.8577  1
  O  O213  1  0.8796  0.9106  0.5882  1
  O  O214  1  0.8832  0.4132  0.2440  1
  O  O215  1  0.8837  0.2293  0.6363  1
  O  O216  1  0.8854  0.4294  0.9154  1
  O  O217  1  0.8901  0.5567  0.8607  1
  O  O218  1  0.8902  0.7576  0.5847  1
  O  O219  1  0.8929  0.4461  0.6422  1
  O  O220  1  0.8962  0.5660  0.2560  1
  O  O221  1  0.8984  0.4373  0.5368  1
  O  O222  1  0.9030  0.9179  0.3088  1
  O  O223  1  0.9087  0.2252  0.5317  1
  O  O224  1  0.9145  0.7843  0.9622  1
  O  O225  1  0.9151  0.0970  0.5844  1
  O  O226  1  0.9155  0.5727  0.5864  1
  O  O227  1  0.9171  0.0730  0.8961  1
  O  O228  1  0.9210  0.7565  0.2562  1
  O  O229  1  0.9239  0.9106  0.9063  1
  O  O230  1  0.9286  0.0951  0.2996  1
  O  O231  1  0.9316  0.8933  0.1985  1
  O  O232  1  0.9387  0.2454  0.2440  1
  O  O233  1  0.9387  0.2340  0.9156  1
]