data_[Na18Ca12In12Si3S33O144]
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
  In  1.7800  1.5500  0.9400
  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 [9.0742]
_cell_length_b [15.6875]
_cell_length_c [23.8735]
_cell_angle_alpha [89.9332]
_cell_angle_beta [89.9520]
_cell_angle_gamma [89.9544]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na6Ca4In4SiS11O48]
_chemical_formula_sum '[Na18 Ca12 In12 Si3 S33 O144]'
_cell_volume [3398.4010]
_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  0.0001  0.6648  0.6681  1
  Na  Na1  1  0.0015  0.0029  0.5019  1
  Na  Na2  1  0.0143  0.3331  0.8297  1
  Na  Na3  1  0.0353  0.6637  0.1662  1
  Na  Na4  1  0.1667  0.1823  0.2557  1
  Na  Na5  1  0.3556  0.0058  0.7445  1
  Na  Na6  1  0.4700  0.1737  0.6646  1
  Na  Na7  1  0.4777  0.8224  0.3348  1
  Na  Na8  1  0.4980  0.4971  0.5048  1
  Na  Na9  1  0.4996  0.5003  0.9980  1
  Na  Na10  1  0.5073  0.8227  0.8341  1
  Na  Na11  1  0.5196  0.1651  0.1631  1
  Na  Na12  1  0.6424  0.0066  0.2477  1
  Na  Na13  1  0.6659  0.6806  0.2530  1
  Na  Na14  1  0.6933  0.3063  0.2513  1
  Na  Na15  1  0.8260  0.1815  0.7532  1
  Na  Na16  1  0.9971  0.3274  0.3375  1
  Na  Na17  1  0.9990  0.9994  0.9980  1
  Ca  Ca18  1  0.0013  0.3349  0.1825  1
  Ca  Ca19  1  0.4849  0.1706  0.8189  1
  Ca  Ca20  1  0.4864  0.8273  0.1844  1
  Ca  Ca21  1  0.5003  0.1674  0.0139  1
  Ca  Ca22  1  0.5003  0.5019  0.6485  1
  Ca  Ca23  1  0.5013  0.1673  0.5162  1
  Ca  Ca24  1  0.5027  0.8248  0.6801  1
  Ca  Ca25  1  0.5032  0.8344  0.4845  1
  Ca  Ca26  1  0.5066  0.1658  0.3213  1
  Ca  Ca27  1  0.9982  0.3300  0.4836  1
  Ca  Ca28  1  0.9996  0.6667  0.8200  1
  Ca  Ca29  1  0.9996  0.6672  0.0125  1
  In  In30  1  0.0001  0.6671  0.5163  1
  In  In31  1  0.0019  0.0060  0.8489  1
  In  In32  1  0.0043  0.0003  0.6494  1
  In  In33  1  0.0099  0.3346  0.6830  1
  In  In34  1  0.0175  0.6657  0.3161  1
  In  In35  1  0.4873  0.5064  0.1484  1
  In  In36  1  0.4949  0.5034  0.3524  1
  In  In37  1  0.4988  0.4985  0.8476  1
  In  In38  1  0.4994  0.8328  0.9859  1
  In  In39  1  0.9949  0.0004  0.1477  1
  In  In40  1  0.9963  0.3337  0.9857  1
  In  In41  1  0.9976  0.0039  0.3514  1
  Si  Si42  1  0.1445  0.1488  0.7477  1
  Si  Si43  1  0.3509  0.6461  0.2523  1
  Si  Si44  1  0.8530  0.1461  0.2486  1
  S  S45  1  0.1414  0.8169  0.4156  1
  S  S46  1  0.1451  0.8541  0.7501  1
  S  S47  1  0.1470  0.1816  0.0835  1
  S  S48  1  0.1490  0.5202  0.4172  1
  S  S49  1  0.1544  0.4811  0.0816  1
  S  S50  1  0.1942  0.1628  0.4136  1
  S  S51  1  0.1963  0.8384  0.0826  1
  S  S52  1  0.2024  0.4985  0.7504  1
  S  S53  1  0.2897  0.0003  0.2505  1
  S  S54  1  0.2982  0.3337  0.5837  1
  S  S55  1  0.3117  0.6667  0.9168  1
  S  S56  1  0.3394  0.6819  0.5796  1
  S  S57  1  0.3425  0.3245  0.9179  1
  S  S58  1  0.3434  0.9833  0.5860  1
  S  S59  1  0.3465  0.0093  0.9167  1
  S  S60  1  0.3579  0.3544  0.2499  1
  S  S61  1  0.6471  0.6476  0.7527  1
  S  S62  1  0.6472  0.3259  0.4126  1
  S  S63  1  0.6479  0.6816  0.0835  1
  S  S64  1  0.6538  0.9800  0.0844  1
  S  S65  1  0.6556  0.3531  0.7501  1
  S  S66  1  0.6580  0.0120  0.4142  1
  S  S67  1  0.6964  0.3391  0.0853  1
  S  S68  1  0.7077  0.9979  0.7508  1
  S  S69  1  0.7148  0.6639  0.4136  1
  S  S70  1  0.7884  0.5020  0.2516  1
  S  S71  1  0.8104  0.1675  0.9166  1
  S  S72  1  0.8115  0.8333  0.5831  1
  S  S73  1  0.8434  0.5106  0.9170  1
  S  S74  1  0.8447  0.8235  0.9165  1
  S  S75  1  0.8508  0.1822  0.5878  1
  S  S76  1  0.8583  0.8518  0.2511  1
  S  S77  1  0.8585  0.4847  0.5834  1
  O  O78  1  0.0583  0.1110  0.8038  1
  O  O79  1  0.0588  0.2418  0.7423  1
  O  O80  1  0.0698  0.9027  0.4108  1
  O  O81  1  0.0763  0.0948  0.0841  1
  O  O82  1  0.0776  0.7762  0.4663  1
  O  O83  1  0.0814  0.8931  0.6987  1
  O  O84  1  0.0824  0.2270  0.0341  1
  O  O85  1  0.0829  0.4350  0.4212  1
  O  O86  1  0.0840  0.7676  0.7550  1
  O  O87  1  0.0887  0.5602  0.3655  1
  O  O88  1  0.0911  0.5673  0.0769  1
  O  O89  1  0.0945  0.2379  0.4169  1
  O  O90  1  0.0997  0.4407  0.1330  1
  O  O91  1  0.1003  0.7634  0.0772  1
  O  O92  1  0.1037  0.9187  0.0861  1
  O  O93  1  0.1041  0.0816  0.4150  1
  O  O94  1  0.1071  0.4202  0.7473  1
  O  O95  1  0.1083  0.7666  0.3642  1
  O  O96  1  0.1088  0.5751  0.7555  1
  O  O97  1  0.1125  0.9065  0.8009  1
  O  O98  1  0.1155  0.2270  0.1363  1
  O  O99  1  0.1178  0.5732  0.4673  1
  O  O100  1  0.1179  0.0854  0.6945  1
  O  O101  1  0.1189  0.4290  0.0309  1
  O  O102  1  0.1694  0.6552  0.2546  1
  O  O103  1  0.1736  0.6744  0.5759  1
  O  O104  1  0.1768  0.9891  0.5856  1
  O  O105  1  0.1782  0.3346  0.9239  1
  O  O106  1  0.1819  0.9983  0.9133  1
  O  O107  1  0.1960  0.3452  0.2452  1
  O  O108  1  0.1980  0.0073  0.1991  1
  O  O109  1  0.2000  0.9854  0.3015  1
  O  O110  1  0.2051  0.3409  0.5334  1
  O  O111  1  0.2069  0.3257  0.6357  1
  O  O112  1  0.2221  0.6794  0.8664  1
  O  O113  1  0.2224  0.6553  0.9675  1
  O  O114  1  0.2758  0.1690  0.3600  1
  O  O115  1  0.2855  0.8297  0.1333  1
  O  O116  1  0.2900  0.8499  0.0314  1
  O  O117  1  0.2932  0.4861  0.8026  1
  O  O118  1  0.2936  0.1579  0.4622  1
  O  O119  1  0.2947  0.5061  0.7005  1
  O  O120  1  0.3023  0.8255  0.4196  1
  O  O121  1  0.3078  0.1728  0.0776  1
  O  O122  1  0.3092  0.8530  0.7459  1
  O  O123  1  0.3134  0.5134  0.4143  1
  O  O124  1  0.3206  0.4854  0.0825  1
  O  O125  1  0.3232  0.1526  0.7523  1
  O  O126  1  0.3669  0.7304  0.6313  1
  O  O127  1  0.3685  0.2745  0.8670  1
  O  O128  1  0.3723  0.0825  0.2545  1
  O  O129  1  0.3754  0.5918  0.1944  1
  O  O130  1  0.3787  0.0629  0.9656  1
  O  O131  1  0.3827  0.9318  0.5366  1
  O  O132  1  0.3907  0.4028  0.3014  1
  O  O133  1  0.3912  0.2559  0.5819  1
  O  O134  1  0.3917  0.4107  0.5867  1
  O  O135  1  0.3952  0.9434  0.6386  1
  O  O136  1  0.3979  0.7253  0.5297  1
  O  O137  1  0.3988  0.9302  0.2467  1
  O  O138  1  0.4048  0.5955  0.5824  1
  O  O139  1  0.4048  0.0456  0.8642  1
  O  O140  1  0.4066  0.2852  0.9680  1
  O  O141  1  0.4071  0.0703  0.5822  1
  O  O142  1  0.4092  0.5895  0.9109  1
  O  O143  1  0.4098  0.7445  0.9227  1
  O  O144  1  0.4105  0.4120  0.9118  1
  O  O145  1  0.4157  0.9223  0.9234  1
  O  O146  1  0.4234  0.2671  0.2534  1
  O  O147  1  0.4263  0.3937  0.1993  1
  O  O148  1  0.4311  0.6024  0.3066  1
  O  O149  1  0.4351  0.7383  0.2516  1
  O  O150  1  0.5739  0.4125  0.4112  1
  O  O151  1  0.5763  0.5949  0.0844  1
  O  O152  1  0.5763  0.7332  0.7514  1
  O  O153  1  0.5816  0.7261  0.0338  1
  O  O154  1  0.5845  0.2821  0.4620  1
  O  O155  1  0.5881  0.6048  0.8045  1
  O  O156  1  0.5898  0.0662  0.0790  1
  O  O157  1  0.5903  0.9268  0.4185  1
  O  O158  1  0.5910  0.3932  0.7003  1
  O  O159  1  0.5998  0.2645  0.7556  1
  O  O160  1  0.6015  0.9409  0.1371  1
  O  O161  1  0.6017  0.2631  0.0794  1
  O  O162  1  0.6019  0.9262  0.7458  1
  O  O163  1  0.6040  0.4188  0.0882  1
  O  O164  1  0.6083  0.0502  0.3606  1
  O  O165  1  0.6112  0.5989  0.7021  1
  O  O166  1  0.6156  0.9270  0.0345  1
  O  O167  1  0.6165  0.7278  0.1361  1
  O  O168  1  0.6172  0.2800  0.3598  1
  O  O169  1  0.6201  0.7397  0.4171  1
  O  O170  1  0.6213  0.0667  0.4626  1
  O  O171  1  0.6233  0.0794  0.7556  1
  O  O172  1  0.6237  0.4021  0.8024  1
  O  O173  1  0.6258  0.5842  0.4124  1
  O  O174  1  0.6725  0.1559  0.2507  1
  O  O175  1  0.6785  0.5003  0.9111  1
  O  O176  1  0.6792  0.8331  0.9227  1
  O  O177  1  0.6891  0.1740  0.5842  1
  O  O178  1  0.6943  0.8504  0.2462  1
  O  O179  1  0.6965  0.4849  0.3016  1
  O  O180  1  0.6974  0.4955  0.5876  1
  O  O181  1  0.6976  0.5144  0.2002  1
  O  O182  1  0.7134  0.1592  0.9657  1
  O  O183  1  0.7224  0.8450  0.5325  1
  O  O184  1  0.7227  0.8214  0.6339  1
  O  O185  1  0.7277  0.1777  0.8641  1
  O  O186  1  0.7830  0.3299  0.1375  1
  O  O187  1  0.7938  0.3493  0.0352  1
  O  O188  1  0.7974  0.9836  0.8018  1
  O  O189  1  0.8004  0.0064  0.6996  1
  O  O190  1  0.8056  0.6710  0.3610  1
  O  O191  1  0.8077  0.6726  0.0771  1
  O  O192  1  0.8088  0.3368  0.4172  1
  O  O193  1  0.8093  0.6556  0.7564  1
  O  O194  1  0.8106  0.6562  0.4640  1
  O  O195  1  0.8197  0.9849  0.0838  1
  O  O196  1  0.8205  0.3476  0.7454  1
  O  O197  1  0.8238  0.0031  0.4140  1
  O  O198  1  0.8700  0.5615  0.9676  1
  O  O199  1  0.8713  0.7721  0.8663  1
  O  O200  1  0.8723  0.5839  0.2582  1
  O  O201  1  0.8767  0.0828  0.1944  1
  O  O202  1  0.8854  0.2314  0.6397  1
  O  O203  1  0.8878  0.4282  0.2462  1
  O  O204  1  0.8922  0.4349  0.5327  1
  O  O205  1  0.8927  0.9029  0.3015  1
  O  O206  1  0.9057  0.0888  0.9153  1
  O  O207  1  0.9071  0.5494  0.8667  1
  O  O208  1  0.9074  0.7848  0.9672  1
  O  O209  1  0.9086  0.7556  0.5778  1
  O  O210  1  0.9088  0.2446  0.9232  1
  O  O211  1  0.9089  0.9109  0.5885  1
  O  O212  1  0.9090  0.7614  0.2576  1
  O  O213  1  0.9107  0.4229  0.9231  1
  O  O214  1  0.9111  0.9114  0.9103  1
  O  O215  1  0.9130  0.2237  0.5376  1
  O  O216  1  0.9188  0.0947  0.5902  1
  O  O217  1  0.9196  0.4434  0.6350  1
  O  O218  1  0.9271  0.8863  0.1997  1
  O  O219  1  0.9274  0.2417  0.2473  1
  O  O220  1  0.9295  0.5717  0.5800  1
  O  O221  1  0.9347  0.1029  0.3029  1
]