data_[Na6Sc12In12Si3S33O144]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  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 [8.8948]
_cell_length_b [15.4020]
_cell_length_c [23.1397]
_cell_angle_alpha [90.0390]
_cell_angle_beta [90.0115]
_cell_angle_gamma [90.1018]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Sc4In4SiS11O48]
_chemical_formula_sum '[Na6 Sc12 In12 Si3 S33 O144]'
_cell_volume [3170.1066]
_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  0.0002  0.6678  0.6661  1
  Na  Na1  1  0.0038  0.6627  0.1645  1
  Na  Na2  1  0.0064  0.9991  0.5002  1
  Na  Na3  1  0.4910  0.4988  0.0039  1
  Na  Na4  1  0.4936  0.1623  0.1703  1
  Na  Na5  1  0.4973  0.1619  0.6640  1
  Sc  Sc6  1  0.0003  0.6675  0.5171  1
  Sc  Sc7  1  0.0010  0.3325  0.6877  1
  Sc  Sc8  1  0.0105  0.9988  0.6452  1
  Sc  Sc9  1  0.4959  0.8411  0.6855  1
  Sc  Sc10  1  0.4985  0.1661  0.0200  1
  Sc  Sc11  1  0.4991  0.8349  0.9805  1
  Sc  Sc12  1  0.5002  0.5010  0.6444  1
  Sc  Sc13  1  0.5008  0.4999  0.8522  1
  Sc  Sc14  1  0.5019  0.1653  0.8158  1
  Sc  Sc15  1  0.9980  0.0001  0.8551  1
  Sc  Sc16  1  0.9983  0.6680  0.8158  1
  Sc  Sc17  1  0.9991  0.3332  0.4768  1
  In  In18  1  0.0033  0.6626  0.0202  1
  In  In19  1  0.0042  0.3358  0.1853  1
  In  In20  1  0.0045  0.0002  0.3478  1
  In  In21  1  0.0048  0.3355  0.9824  1
  In  In22  1  0.0070  0.0004  0.1487  1
  In  In23  1  0.4910  0.4995  0.1475  1
  In  In24  1  0.4946  0.8376  0.1892  1
  In  In25  1  0.4955  0.1621  0.3134  1
  In  In26  1  0.4958  0.8364  0.4808  1
  In  In27  1  0.4979  0.1621  0.5185  1
  In  In28  1  0.5003  0.4997  0.3532  1
  In  In29  1  0.9991  0.6673  0.3152  1
  Si  Si30  1  0.1464  0.4796  0.0834  1
  Si  Si31  1  0.2925  0.0005  0.2497  1
  Si  Si32  1  0.3555  0.9802  0.5830  1
  S  S33  1  0.1442  0.8546  0.7506  1
  S  S34  1  0.1451  0.8123  0.4171  1
  S  S35  1  0.1454  0.1451  0.7503  1
  S  S36  1  0.1456  0.5212  0.4171  1
  S  S37  1  0.1460  0.1859  0.0826  1
  S  S38  1  0.2050  0.1673  0.4175  1
  S  S39  1  0.2091  0.8338  0.0825  1
  S  S40  1  0.2102  0.5003  0.7496  1
  S  S41  1  0.2886  0.3345  0.5838  1
  S  S42  1  0.2931  0.6670  0.9158  1
  S  S43  1  0.3535  0.6458  0.2508  1
  S  S44  1  0.3540  0.6873  0.5841  1
  S  S45  1  0.3546  0.0216  0.9167  1
  S  S46  1  0.3546  0.3539  0.2509  1
  S  S47  1  0.3560  0.3113  0.9161  1
  S  S48  1  0.6442  0.6900  0.0834  1
  S  S49  1  0.6444  0.3550  0.7494  1
  S  S50  1  0.6445  0.3117  0.4169  1
  S  S51  1  0.6448  0.6449  0.7497  1
  S  S52  1  0.6480  0.9792  0.0826  1
  S  S53  1  0.6512  0.0195  0.4163  1
  S  S54  1  0.7068  0.3321  0.0830  1
  S  S55  1  0.7076  0.6671  0.4173  1
  S  S56  1  0.7114  0.0005  0.7501  1
  S  S57  1  0.7904  0.1672  0.9169  1
  S  S58  1  0.7906  0.5000  0.2498  1
  S  S59  1  0.7917  0.8323  0.5838  1
  S  S60  1  0.8527  0.5208  0.9155  1
  S  S61  1  0.8533  0.8522  0.2496  1
  S  S62  1  0.8538  0.1486  0.2489  1
  S  S63  1  0.8544  0.8118  0.9171  1
  S  S64  1  0.8560  0.4779  0.5836  1
  S  S65  1  0.8562  0.1896  0.5835  1
  O  O66  1  0.0685  0.5764  0.0799  1
  O  O67  1  0.0688  0.4400  0.1410  1
  O  O68  1  0.0714  0.8982  0.4140  1
  O  O69  1  0.0735  0.8932  0.6989  1
  O  O70  1  0.0743  0.7662  0.7581  1
  O  O71  1  0.0751  0.5580  0.3648  1
  O  O72  1  0.0767  0.7686  0.4690  1
  O  O73  1  0.0768  0.0998  0.0881  1
  O  O74  1  0.0770  0.4348  0.4269  1
  O  O75  1  0.0777  0.2322  0.7413  1
  O  O76  1  0.0778  0.1051  0.8022  1
  O  O77  1  0.0789  0.2243  0.0301  1
  O  O78  1  0.1062  0.0901  0.4127  1
  O  O79  1  0.1100  0.2457  0.4268  1
  O  O80  1  0.1112  0.7561  0.0758  1
  O  O81  1  0.1128  0.5785  0.7573  1
  O  O82  1  0.1138  0.4229  0.7409  1
  O  O83  1  0.1142  0.9115  0.0873  1
  O  O84  1  0.1161  0.9088  0.8023  1
  O  O85  1  0.1174  0.5771  0.4685  1
  O  O86  1  0.1194  0.7595  0.3648  1
  O  O87  1  0.1209  0.0911  0.6985  1
  O  O88  1  0.1270  0.4229  0.0244  1
  O  O89  1  0.1277  0.2392  0.1350  1
  O  O90  1  0.1715  0.9899  0.5921  1
  O  O91  1  0.1861  0.6544  0.2567  1
  O  O92  1  0.1869  0.6771  0.5766  1
  O  O93  1  0.1909  0.0126  0.9071  1
  O  O94  1  0.1910  0.3441  0.2449  1
  O  O95  1  0.1916  0.3191  0.9210  1
  O  O96  1  0.1924  0.3203  0.6358  1
  O  O97  1  0.1947  0.3477  0.5319  1
  O  O98  1  0.1952  0.0208  0.1919  1
  O  O99  1  0.1965  0.6801  0.8641  1
  O  O100  1  0.1968  0.9821  0.3083  1
  O  O101  1  0.2022  0.6497  0.9676  1
  O  O102  1  0.2959  0.1845  0.3658  1
  O  O103  1  0.2976  0.1520  0.4695  1
  O  O104  1  0.3006  0.8162  0.1340  1
  O  O105  1  0.3041  0.4865  0.8016  1
  O  O106  1  0.3056  0.5150  0.6980  1
  O  O107  1  0.3073  0.8455  0.0304  1
  O  O108  1  0.3076  0.8438  0.7430  1
  O  O109  1  0.3090  0.8188  0.4231  1
  O  O110  1  0.3098  0.5126  0.4106  1
  O  O111  1  0.3117  0.1555  0.7581  1
  O  O112  1  0.3138  0.1778  0.0743  1
  O  O113  1  0.3307  0.4899  0.0863  1
  O  O114  1  0.3727  0.9211  0.5259  1
  O  O115  1  0.3742  0.5918  0.1989  1
  O  O116  1  0.3778  0.4084  0.3031  1
  O  O117  1  0.3790  0.7416  0.6357  1
  O  O118  1  0.3805  0.0771  0.9680  1
  O  O119  1  0.3838  0.4125  0.5931  1
  O  O120  1  0.3870  0.2574  0.5783  1
  O  O121  1  0.3874  0.2573  0.8641  1
  O  O122  1  0.3887  0.7443  0.9241  1
  O  O123  1  0.3901  0.5886  0.9071  1
  O  O124  1  0.3959  0.9151  0.2442  1
  O  O125  1  0.3984  0.0885  0.2531  1
  O  O126  1  0.4196  0.6067  0.3035  1
  O  O127  1  0.4201  0.5997  0.5938  1
  O  O128  1  0.4232  0.9353  0.9253  1
  O  O129  1  0.4232  0.7221  0.5312  1
  O  O130  1  0.4238  0.7309  0.2438  1
  O  O131  1  0.4247  0.0624  0.8648  1
  O  O132  1  0.4253  0.2720  0.9679  1
  O  O133  1  0.4257  0.3915  0.1988  1
  O  O134  1  0.4258  0.3993  0.9084  1
  O  O135  1  0.4276  0.2681  0.2570  1
  O  O136  1  0.4292  0.9339  0.6404  1
  O  O137  1  0.4314  0.0772  0.5807  1
  O  O138  1  0.5745  0.3955  0.6979  1
  O  O139  1  0.5748  0.2733  0.4694  1
  O  O140  1  0.5760  0.2672  0.7572  1
  O  O141  1  0.5767  0.7305  0.0309  1
  O  O142  1  0.5771  0.9424  0.1343  1
  O  O143  1  0.5777  0.7310  0.7416  1
  O  O144  1  0.5779  0.6018  0.0880  1
  O  O145  1  0.5779  0.3991  0.4099  1
  O  O146  1  0.5780  0.0670  0.0737  1
  O  O147  1  0.5787  0.6030  0.8017  1
  O  O148  1  0.5821  0.0592  0.3652  1
  O  O149  1  0.5829  0.9330  0.4229  1
  O  O150  1  0.6077  0.2539  0.0750  1
  O  O151  1  0.6123  0.0788  0.7583  1
  O  O152  1  0.6129  0.7446  0.4257  1
  O  O153  1  0.6131  0.4110  0.0891  1
  O  O154  1  0.6142  0.5882  0.4107  1
  O  O155  1  0.6163  0.9224  0.7435  1
  O  O156  1  0.6178  0.9247  0.0306  1
  O  O157  1  0.6181  0.4089  0.8015  1
  O  O158  1  0.6186  0.7422  0.1360  1
  O  O159  1  0.6202  0.5888  0.6981  1
  O  O160  1  0.6233  0.2576  0.3648  1
  O  O161  1  0.6309  0.0738  0.4689  1
  O  O162  1  0.6859  0.5121  0.9070  1
  O  O163  1  0.6886  0.1593  0.2555  1
  O  O164  1  0.6904  0.8206  0.9252  1
  O  O165  1  0.6905  0.1824  0.5782  1
  O  O166  1  0.6911  0.8407  0.2426  1
  O  O167  1  0.6918  0.4875  0.5927  1
  O  O168  1  0.6938  0.1807  0.8649  1
  O  O169  1  0.6942  0.1521  0.9681  1
  O  O170  1  0.6976  0.5162  0.1977  1
  O  O171  1  0.6987  0.8166  0.6355  1
  O  O172  1  0.6991  0.4873  0.3027  1
  O  O173  1  0.7042  0.8468  0.5307  1
  O  O174  1  0.7952  0.3145  0.1354  1
  O  O175  1  0.7957  0.3461  0.0299  1
  O  O176  1  0.7992  0.6824  0.3649  1
  O  O177  1  0.8041  0.0159  0.6984  1
  O  O178  1  0.8064  0.9883  0.8024  1
  O  O179  1  0.8067  0.6528  0.4687  1
  O  O180  1  0.8087  0.3459  0.7408  1
  O  O181  1  0.8095  0.3213  0.4265  1
  O  O182  1  0.8096  0.6824  0.0770  1
  O  O183  1  0.8121  0.9885  0.0894  1
  O  O184  1  0.8122  0.6531  0.7574  1
  O  O185  1  0.8183  0.0112  0.4103  1
  O  O186  1  0.8704  0.5751  0.9674  1
  O  O187  1  0.8718  0.0933  0.1970  1
  O  O188  1  0.8741  0.9042  0.3025  1
  O  O189  1  0.8813  0.7561  0.8650  1
  O  O190  1  0.8820  0.4243  0.5318  1
  O  O191  1  0.8838  0.4219  0.2445  1
  O  O192  1  0.8850  0.2435  0.6358  1
  O  O193  1  0.8851  0.0893  0.9073  1
  O  O194  1  0.8860  0.2450  0.9241  1
  O  O195  1  0.8875  0.5795  0.2558  1
  O  O196  1  0.8879  0.9104  0.5914  1
  O  O197  1  0.8906  0.7538  0.5768  1
  O  O198  1  0.9186  0.1110  0.3020  1
  O  O199  1  0.9192  0.4340  0.9209  1
  O  O200  1  0.9212  0.5636  0.8641  1
  O  O201  1  0.9224  0.8899  0.1973  1
  O  O202  1  0.9225  0.8984  0.9066  1
  O  O203  1  0.9226  0.1021  0.5906  1
  O  O204  1  0.9237  0.2298  0.5315  1
  O  O205  1  0.9242  0.5662  0.5766  1
  O  O206  1  0.9251  0.4378  0.6357  1
  O  O207  1  0.9257  0.2348  0.2414  1
  O  O208  1  0.9262  0.7735  0.9686  1
  O  O209  1  0.9266  0.7644  0.2555  1
]