data_[Na30Ca9Ti15Si18S18O144]
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 [9.1058]
_cell_length_b [15.7576]
_cell_length_c [22.4573]
_cell_angle_alpha [90.6043]
_cell_angle_beta [90.3876]
_cell_angle_gamma [90.1220]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na10Ca3Ti5Si6(SO8)6]
_chemical_formula_sum '[Na30 Ca9 Ti15 Si18 S18 O144]'
_cell_volume [3222.0475]
_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  0.0027  0.0025  0.4954  1
  Na  Na1  1  0.0056  0.6575  0.8400  1
  Na  Na2  1  0.0063  0.6580  0.3406  1
  Na  Na3  1  0.0075  0.3426  0.1642  1
  Na  Na4  1  0.0163  0.0011  0.0007  1
  Na  Na5  1  0.0339  0.3404  0.6696  1
  Na  Na6  1  0.1555  0.1581  0.0775  1
  Na  Na7  1  0.1690  0.1881  0.7580  1
  Na  Na8  1  0.3015  0.3153  0.2447  1
  Na  Na9  1  0.3092  0.0023  0.5794  1
  Na  Na10  1  0.3238  0.6906  0.2453  1
  Na  Na11  1  0.3509  0.6623  0.5844  1
  Na  Na12  1  0.3538  0.3214  0.9238  1
  Na  Na13  1  0.3712  0.9918  0.2497  1
  Na  Na14  1  0.4895  0.1638  0.8413  1
  Na  Na15  1  0.4979  0.8330  0.6712  1
  Na  Na16  1  0.5003  0.8363  0.1659  1
  Na  Na17  1  0.5021  0.1625  0.3384  1
  Na  Na18  1  0.5134  0.4900  0.5020  1
  Na  Na19  1  0.5257  0.5021  0.0039  1
  Na  Na20  1  0.6358  0.9973  0.7471  1
  Na  Na21  1  0.6807  0.6906  0.7590  1
  Na  Na22  1  0.6857  0.3166  0.7509  1
  Na  Na23  1  0.6896  0.6538  0.4272  1
  Na  Na24  1  0.8049  0.8171  0.2463  1
  Na  Na25  1  0.8236  0.1865  0.2472  1
  Na  Na26  1  0.8387  0.8449  0.5785  1
  Na  Na27  1  0.8601  0.8235  0.9126  1
  Na  Na28  1  0.8619  0.1638  0.5785  1
  Na  Na29  1  0.8788  0.4935  0.2585  1
  Ca  Ca30  1  0.0015  0.3328  0.8154  1
  Ca  Ca31  1  0.0018  0.6694  0.4828  1
  Ca  Ca32  1  0.0053  0.3342  0.3160  1
  Ca  Ca33  1  0.4934  0.1602  0.4856  1
  Ca  Ca34  1  0.4939  0.8348  0.8157  1
  Ca  Ca35  1  0.4940  0.1640  0.9887  1
  Ca  Ca36  1  0.5012  0.8358  0.3116  1
  Ca  Ca37  1  0.5013  0.4979  0.6474  1
  Ca  Ca38  1  0.9880  0.6585  0.9893  1
  Ti  Ti39  1  0.0012  0.3380  0.5134  1
  Ti  Ti40  1  0.0071  0.9956  0.1499  1
  Ti  Ti41  1  0.0185  0.3311  0.0247  1
  Ti  Ti42  1  0.4803  0.1530  0.1814  1
  Ti  Ti43  1  0.4879  0.1715  0.6858  1
  Ti  Ti44  1  0.4935  0.8251  0.0186  1
  Ti  Ti45  1  0.4977  0.5005  0.1444  1
  Ti  Ti46  1  0.5015  0.4970  0.8550  1
  Ti  Ti47  1  0.5038  0.8385  0.5289  1
  Ti  Ti48  1  0.5106  0.5065  0.3515  1
  Ti  Ti49  1  0.9842  0.0090  0.8514  1
  Ti  Ti50  1  0.9901  0.0016  0.6466  1
  Ti  Ti51  1  0.9944  0.6812  0.6816  1
  Ti  Ti52  1  0.9962  0.6526  0.1918  1
  Ti  Ti53  1  0.9998  0.0012  0.3434  1
  Si  Si54  1  0.1322  0.8505  0.2477  1
  Si  Si55  1  0.1428  0.1800  0.9146  1
  Si  Si56  1  0.1505  0.1410  0.2464  1
  Si  Si57  1  0.1510  0.8206  0.5841  1
  Si  Si58  1  0.1951  0.1709  0.5848  1
  Si  Si59  1  0.2215  0.5026  0.2488  1
  Si  Si60  1  0.3408  0.0067  0.0812  1
  Si  Si61  1  0.3570  0.3163  0.0832  1
  Si  Si62  1  0.3589  0.3498  0.7493  1
  Si  Si63  1  0.6439  0.6817  0.9111  1
  Si  Si64  1  0.6499  0.0232  0.5869  1
  Si  Si65  1  0.6501  0.6396  0.2479  1
  Si  Si66  1  0.6992  0.6685  0.5787  1
  Si  Si67  1  0.7138  0.0090  0.2448  1
  Si  Si68  1  0.8390  0.1448  0.7462  1
  Si  Si69  1  0.8416  0.4817  0.4104  1
  Si  Si70  1  0.8471  0.5106  0.0846  1
  Si  Si71  1  0.8658  0.8562  0.7493  1
  S  S72  1  0.1341  0.5146  0.5838  1
  S  S73  1  0.1610  0.4791  0.9184  1
  S  S74  1  0.2022  0.8386  0.9206  1
  S  S75  1  0.2824  0.0063  0.7484  1
  S  S76  1  0.2995  0.3389  0.4169  1
  S  S77  1  0.3055  0.6683  0.0863  1
  S  S78  1  0.3370  0.9787  0.4170  1
  S  S79  1  0.3375  0.6430  0.7498  1
  S  S80  1  0.3629  0.6829  0.4160  1
  S  S81  1  0.6308  0.3557  0.2486  1
  S  S82  1  0.6583  0.9796  0.9166  1
  S  S83  1  0.6587  0.3122  0.5829  1
  S  S84  1  0.7001  0.3395  0.9148  1
  S  S85  1  0.7940  0.5091  0.7524  1
  S  S86  1  0.7978  0.8428  0.4175  1
  S  S87  1  0.8044  0.1666  0.0868  1
  S  S88  1  0.8430  0.8186  0.0844  1
  S  S89  1  0.8601  0.1801  0.4157  1
  O  O90  1  0.0497  0.7584  0.2402  1
  O  O91  1  0.0560  0.7897  0.5289  1
  O  O92  1  0.0564  0.0843  0.9096  1
  O  O93  1  0.0567  0.9017  0.3066  1
  O  O94  1  0.0622  0.4279  0.5775  1
  O  O95  1  0.0705  0.5580  0.6372  1
  O  O96  1  0.0758  0.2385  0.9747  1
  O  O97  1  0.0775  0.2338  0.2472  1
  O  O98  1  0.0817  0.0910  0.5996  1
  O  O99  1  0.0893  0.0913  0.1877  1
  O  O100  1  0.0934  0.2560  0.5723  1
  O  O101  1  0.0939  0.9132  0.1926  1
  O  O102  1  0.1001  0.4448  0.8631  1
  O  O103  1  0.1047  0.9181  0.5987  1
  O  O104  1  0.1055  0.7640  0.9265  1
  O  O105  1  0.1090  0.2282  0.8541  1
  O  O106  1  0.1113  0.4222  0.2473  1
  O  O107  1  0.1115  0.5645  0.5298  1
  O  O108  1  0.1126  0.9171  0.9221  1
  O  O109  1  0.1156  0.5673  0.9263  1
  O  O110  1  0.1185  0.0787  0.3051  1
  O  O111  1  0.1199  0.7485  0.6391  1
  O  O112  1  0.1210  0.5921  0.2438  1
  O  O113  1  0.1229  0.4235  0.9705  1
  O  O114  1  0.1632  0.9944  0.0929  1
  O  O115  1  0.1699  0.3168  0.0797  1
  O  O116  1  0.1724  0.9824  0.4177  1
  O  O117  1  0.1732  0.6453  0.7488  1
  O  O118  1  0.1852  0.3403  0.4667  1
  O  O119  1  0.1861  0.0104  0.8017  1
  O  O120  1  0.1871  0.3305  0.7521  1
  O  O121  1  0.1985  0.0002  0.6926  1
  O  O122  1  0.2051  0.6671  0.4192  1
  O  O123  1  0.2129  0.6797  0.1402  1
  O  O124  1  0.2189  0.6576  0.0322  1
  O  O125  1  0.2256  0.3277  0.3588  1
  O  O126  1  0.2845  0.8324  0.8648  1
  O  O127  1  0.2908  0.1333  0.5317  1
  O  O128  1  0.2939  0.5029  0.5898  1
  O  O129  1  0.3077  0.8406  0.2491  1
  O  O130  1  0.3095  0.8430  0.9729  1
  O  O131  1  0.3134  0.1853  0.6439  1
  O  O132  1  0.3186  0.1713  0.9194  1
  O  O133  1  0.3286  0.4761  0.9154  1
  O  O134  1  0.3301  0.4966  0.1930  1
  O  O135  1  0.3303  0.5139  0.3088  1
  O  O136  1  0.3334  0.1492  0.2433  1
  O  O137  1  0.3340  0.8192  0.5759  1
  O  O138  1  0.3449  0.0755  0.0305  1
  O  O139  1  0.3703  0.0880  0.7491  1
  O  O140  1  0.3777  0.4217  0.4200  1
  O  O141  1  0.3848  0.9369  0.3616  1
  O  O142  1  0.3859  0.9290  0.4710  1
  O  O143  1  0.3865  0.5891  0.8007  1
  O  O144  1  0.3879  0.9350  0.7502  1
  O  O145  1  0.3927  0.2425  0.1366  1
  O  O146  1  0.3958  0.6108  0.6929  1
  O  O147  1  0.3971  0.7272  0.3606  1
  O  O148  1  0.3977  0.7309  0.7556  1
  O  O149  1  0.3995  0.2674  0.4249  1
  O  O150  1  0.4006  0.7477  0.0817  1
  O  O151  1  0.4013  0.0646  0.4176  1
  O  O152  1  0.4069  0.3973  0.6917  1
  O  O153  1  0.4079  0.5946  0.0918  1
  O  O154  1  0.4112  0.4115  0.1002  1
  O  O155  1  0.4183  0.2899  0.0202  1
  O  O156  1  0.4210  0.7306  0.4696  1
  O  O157  1  0.4211  0.0578  0.1429  1
  O  O158  1  0.4280  0.9162  0.0725  1
  O  O159  1  0.4335  0.4040  0.8096  1
  O  O160  1  0.4460  0.5991  0.4158  1
  O  O161  1  0.4487  0.2538  0.7470  1
  O  O162  1  0.5556  0.2712  0.2463  1
  O  O163  1  0.5580  0.5874  0.9069  1
  O  O164  1  0.5584  0.0669  0.6429  1
  O  O165  1  0.5608  0.9305  0.5744  1
  O  O166  1  0.5661  0.7419  0.9690  1
  O  O167  1  0.5722  0.5996  0.5859  1
  O  O168  1  0.5749  0.3994  0.3038  1
  O  O169  1  0.5780  0.5853  0.1949  1
  O  O170  1  0.5838  0.7338  0.2485  1
  O  O171  1  0.5984  0.2725  0.5296  1
  O  O172  1  0.5987  0.2668  0.9190  1
  O  O173  1  0.6011  0.4062  0.1962  1
  O  O174  1  0.6058  0.4213  0.9146  1
  O  O175  1  0.6060  0.9482  0.8578  1
  O  O176  1  0.6079  0.3999  0.5873  1
  O  O177  1  0.6081  0.9271  0.2478  1
  O  O178  1  0.6101  0.7653  0.5764  1
  O  O179  1  0.6109  0.0669  0.9247  1
  O  O180  1  0.6132  0.9218  0.9654  1
  O  O181  1  0.6139  0.0972  0.2409  1
  O  O182  1  0.6184  0.7328  0.8504  1
  O  O183  1  0.6220  0.5838  0.3109  1
  O  O184  1  0.6230  0.2595  0.6377  1
  O  O185  1  0.6550  0.4836  0.4120  1
  O  O186  1  0.6594  0.1433  0.7433  1
  O  O187  1  0.6597  0.0838  0.5315  1
  O  O188  1  0.6742  0.4938  0.1014  1
  O  O189  1  0.6771  0.8244  0.0788  1
  O  O190  1  0.6871  0.8465  0.7437  1
  O  O191  1  0.6886  0.5183  0.8043  1
  O  O192  1  0.6973  0.8449  0.4712  1
  O  O193  1  0.7004  0.1707  0.4192  1
  O  O194  1  0.7077  0.1750  0.1404  1
  O  O195  1  0.7098  0.8340  0.3626  1
  O  O196  1  0.7123  0.5011  0.6963  1
  O  O197  1  0.7207  0.1557  0.0322  1
  O  O198  1  0.7724  0.3351  0.8563  1
  O  O199  1  0.7826  0.6594  0.5180  1
  O  O200  1  0.7924  0.3413  0.2510  1
  O  O201  1  0.8026  0.3475  0.9653  1
  O  O202  1  0.8197  0.6775  0.9193  1
  O  O203  1  0.8217  0.9921  0.5976  1
  O  O204  1  0.8219  0.6831  0.6365  1
  O  O205  1  0.8243  0.0225  0.3056  1
  O  O206  1  0.8255  0.3124  0.5801  1
  O  O207  1  0.8265  0.9759  0.9162  1
  O  O208  1  0.8265  0.9995  0.1899  1
  O  O209  1  0.8331  0.6442  0.2435  1
  O  O210  1  0.8479  0.5672  0.0274  1
  O  O211  1  0.8765  0.7638  0.1366  1
  O  O212  1  0.8833  0.5894  0.7522  1
  O  O213  1  0.8844  0.9231  0.4174  1
  O  O214  1  0.8852  0.4338  0.7590  1
  O  O215  1  0.8868  0.0833  0.8057  1
  O  O216  1  0.8890  0.4416  0.3483  1
  O  O217  1  0.8936  0.7673  0.4192  1
  O  O218  1  0.8958  0.2232  0.3596  1
  O  O219  1  0.8994  0.2459  0.0855  1
  O  O220  1  0.9001  0.9065  0.0934  1
  O  O221  1  0.9012  0.5776  0.4158  1
  O  O222  1  0.9027  0.2395  0.7446  1
  O  O223  1  0.9033  0.4143  0.4670  1
  O  O224  1  0.9066  0.7861  0.0290  1
  O  O225  1  0.9089  0.0933  0.0915  1
  O  O226  1  0.9124  0.0893  0.6925  1
  O  O227  1  0.9190  0.2309  0.4690  1
  O  O228  1  0.9227  0.9124  0.6938  1
  O  O229  1  0.9243  0.9013  0.8121  1
  O  O230  1  0.9326  0.4175  0.0748  1
  O  O231  1  0.9350  0.5650  0.1425  1
  O  O232  1  0.9373  0.0962  0.4172  1
  O  O233  1  0.9377  0.7579  0.7404  1
]