data_[Na6La12Zr12Si9S27O144]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  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 [9.2918]
_cell_length_b [16.1191]
_cell_length_c [24.2855]
_cell_angle_alpha [90.0451]
_cell_angle_beta [90.0951]
_cell_angle_gamma [90.0216]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2La4Zr4Si3(S3O16)3]
_chemical_formula_sum '[Na6 La12 Zr12 Si9 S27 O144]'
_cell_volume [3637.3625]
_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  0.0338  0.9927  0.5011  1
  Na  Na1  1  0.4686  0.4937  0.9947  1
  Na  Na2  1  0.5045  0.8231  0.1753  1
  Na  Na3  1  0.5084  0.8056  0.6661  1
  Na  Na4  1  0.9905  0.3152  0.1584  1
  Na  Na5  1  0.9926  0.3266  0.6777  1
  La  La6  1  0.0060  0.3250  0.0159  1
  La  La7  1  0.0125  0.9996  0.3540  1
  La  La8  1  0.4824  0.5044  0.8505  1
  La  La9  1  0.4937  0.8260  0.5182  1
  La  La10  1  0.5040  0.5080  0.1486  1
  La  La11  1  0.5048  0.8440  0.0161  1
  La  La12  1  0.5095  0.1718  0.1919  1
  La  La13  1  0.5118  0.1627  0.6979  1
  La  La14  1  0.9889  0.6619  0.1975  1
  La  La15  1  0.9931  0.3428  0.5191  1
  La  La16  1  0.9958  0.6719  0.6952  1
  La  La17  1  0.9961  0.0067  0.6506  1
  Zr  Zr18  1  0.0018  0.3382  0.8180  1
  Zr  Zr19  1  0.0061  0.6645  0.9739  1
  Zr  Zr20  1  0.4963  0.1663  0.4765  1
  Zr  Zr21  1  0.4973  0.8310  0.8176  1
  Zr  Zr22  1  0.4999  0.8366  0.3195  1
  Zr  Zr23  1  0.5052  0.5125  0.6453  1
  Zr  Zr24  1  0.5114  0.5073  0.3539  1
  Zr  Zr25  1  0.5192  0.1603  0.9779  1
  Zr  Zr26  1  0.9827  0.6594  0.4825  1
  Zr  Zr27  1  0.9881  0.0067  0.8539  1
  Zr  Zr28  1  0.9922  0.0044  0.1416  1
  Zr  Zr29  1  0.9985  0.3375  0.3218  1
  Si  Si30  1  0.1449  0.4809  0.9203  1
  Si  Si31  1  0.3603  0.9829  0.4194  1
  Si  Si32  1  0.3737  0.6564  0.7476  1
  Si  Si33  1  0.6272  0.6540  0.2531  1
  Si  Si34  1  0.6457  0.9801  0.9141  1
  Si  Si35  1  0.7081  0.6655  0.5866  1
  Si  Si36  1  0.7908  0.1663  0.0850  1
  Si  Si37  1  0.8532  0.4836  0.4163  1
  Si  Si38  1  0.8732  0.1538  0.7535  1
  S  S39  1  0.1242  0.1528  0.2458  1
  S  S40  1  0.1324  0.8142  0.5786  1
  S  S41  1  0.1568  0.5262  0.5847  1
  S  S42  1  0.1579  0.1836  0.9124  1
  S  S43  1  0.1677  0.8607  0.2463  1
  S  S44  1  0.2006  0.8321  0.9131  1
  S  S45  1  0.2097  0.4861  0.2559  1
  S  S46  1  0.2162  0.1637  0.5787  1
  S  S47  1  0.2835  0.6655  0.0792  1
  S  S48  1  0.2895  0.9888  0.7563  1
  S  S49  1  0.2976  0.3323  0.4132  1
  S  S50  1  0.3321  0.3591  0.7464  1
  S  S51  1  0.3425  0.0250  0.0856  1
  S  S52  1  0.3440  0.6844  0.4120  1
  S  S53  1  0.3645  0.3132  0.0797  1
  S  S54  1  0.6340  0.3136  0.5846  1
  S  S55  1  0.6491  0.0271  0.5778  1
  S  S56  1  0.6576  0.6888  0.9190  1
  S  S57  1  0.6605  0.3592  0.2572  1
  S  S58  1  0.7031  0.3269  0.9166  1
  S  S59  1  0.7112  0.9875  0.2481  1
  S  S60  1  0.7899  0.4859  0.7490  1
  S  S61  1  0.7961  0.8259  0.4170  1
  S  S62  1  0.8407  0.8608  0.7575  1
  S  S63  1  0.8435  0.1903  0.4175  1
  S  S64  1  0.8530  0.5261  0.0779  1
  S  S65  1  0.8624  0.8153  0.0861  1
  O  O66  1  0.0505  0.2357  0.2504  1
  O  O67  1  0.0610  0.1057  0.1980  1
  O  O68  1  0.0616  0.8973  0.5747  1
  O  O69  1  0.0645  0.5747  0.9279  1
  O  O70  1  0.0775  0.4315  0.8655  1
  O  O71  1  0.0786  0.2084  0.9621  1
  O  O72  1  0.0889  0.7636  0.5293  1
  O  O73  1  0.0919  0.5642  0.6327  1
  O  O74  1  0.0921  0.7736  0.6302  1
  O  O75  1  0.1010  0.1061  0.2970  1
  O  O76  1  0.1013  0.4394  0.5795  1
  O  O77  1  0.1041  0.8939  0.2971  1
  O  O78  1  0.1053  0.9014  0.8981  1
  O  O79  1  0.1084  0.4289  0.9747  1
  O  O80  1  0.1090  0.0984  0.8975  1
  O  O81  1  0.1111  0.7566  0.9243  1
  O  O82  1  0.1141  0.7760  0.2371  1
  O  O83  1  0.1153  0.4103  0.2642  1
  O  O84  1  0.1169  0.5596  0.2526  1
  O  O85  1  0.1209  0.5735  0.5330  1
  O  O86  1  0.1214  0.2376  0.5761  1
  O  O87  1  0.1243  0.2430  0.8665  1
  O  O88  1  0.1280  0.0864  0.5750  1
  O  O89  1  0.1318  0.9154  0.1983  1
  O  O90  1  0.1703  0.3563  0.7537  1
  O  O91  1  0.1817  0.0202  0.0935  1
  O  O92  1  0.1860  0.6663  0.0295  1
  O  O93  1  0.1881  0.6825  0.4212  1
  O  O94  1  0.1881  0.0022  0.4137  1
  O  O95  1  0.1896  0.9949  0.8032  1
  O  O96  1  0.1946  0.3128  0.3663  1
  O  O97  1  0.1980  0.6667  0.1301  1
  O  O98  1  0.2060  0.3238  0.0809  1
  O  O99  1  0.2076  0.6726  0.7347  1
  O  O100  1  0.2104  0.9756  0.7037  1
  O  O101  1  0.2143  0.3524  0.4625  1
  O  O102  1  0.2785  0.1651  0.2374  1
  O  O103  1  0.2833  0.8522  0.9631  1
  O  O104  1  0.2883  0.4726  0.2034  1
  O  O105  1  0.2909  0.8253  0.5790  1
  O  O106  1  0.3014  0.1649  0.6292  1
  O  O107  1  0.3014  0.8120  0.8667  1
  O  O108  1  0.3094  0.4926  0.3029  1
  O  O109  1  0.3136  0.1648  0.5286  1
  O  O110  1  0.3145  0.1815  0.9234  1
  O  O111  1  0.3165  0.4980  0.9183  1
  O  O112  1  0.3166  0.5212  0.5904  1
  O  O113  1  0.3284  0.8570  0.2531  1
  O  O114  1  0.3667  0.4132  0.6987  1
  O  O115  1  0.3711  0.5877  0.0763  1
  O  O116  1  0.3744  0.0720  0.0343  1
  O  O117  1  0.3791  0.7391  0.0774  1
  O  O118  1  0.3797  0.0636  0.7528  1
  O  O119  1  0.3801  0.7437  0.3655  1
  O  O120  1  0.3805  0.2733  0.7364  1
  O  O121  1  0.3846  0.9145  0.7643  1
  O  O122  1  0.3853  0.9272  0.4730  1
  O  O123  1  0.3867  0.2564  0.4231  1
  O  O124  1  0.3922  0.4016  0.3971  1
  O  O125  1  0.3941  0.5992  0.3965  1
  O  O126  1  0.3969  0.9383  0.0819  1
  O  O127  1  0.3974  0.3891  0.7978  1
  O  O128  1  0.3978  0.6042  0.8033  1
  O  O129  1  0.4041  0.2714  0.1319  1
  O  O130  1  0.4053  0.0645  0.1343  1
  O  O131  1  0.4092  0.2630  0.0310  1
  O  O132  1  0.4246  0.7093  0.4613  1
  O  O133  1  0.4281  0.9335  0.3643  1
  O  O134  1  0.4357  0.3961  0.0773  1
  O  O135  1  0.4397  0.0760  0.4288  1
  O  O136  1  0.4471  0.6019  0.6950  1
  O  O137  1  0.4576  0.7472  0.7557  1
  O  O138  1  0.5570  0.7457  0.2657  1
  O  O139  1  0.5596  0.6174  0.1956  1
  O  O140  1  0.5624  0.3950  0.5919  1
  O  O141  1  0.5639  0.9267  0.8652  1
  O  O142  1  0.5663  0.0701  0.9279  1
  O  O143  1  0.5810  0.2718  0.5330  1
  O  O144  1  0.5819  0.5894  0.3025  1
  O  O145  1  0.5851  0.9440  0.5740  1
  O  O146  1  0.5876  0.7243  0.9682  1
  O  O147  1  0.5937  0.2769  0.2556  1
  O  O148  1  0.5952  0.7420  0.5819  1
  O  O149  1  0.5980  0.4065  0.3034  1
  O  O150  1  0.6016  0.0810  0.5301  1
  O  O151  1  0.6029  0.0658  0.6299  1
  O  O152  1  0.6056  0.3975  0.9089  1
  O  O153  1  0.6064  0.2602  0.6327  1
  O  O154  1  0.6127  0.0576  0.2401  1
  O  O155  1  0.6127  0.6021  0.9129  1
  O  O156  1  0.6157  0.2490  0.9225  1
  O  O157  1  0.6182  0.5765  0.5934  1
  O  O158  1  0.6216  0.7396  0.8692  1
  O  O159  1  0.6237  0.9091  0.2530  1
  O  O160  1  0.6361  0.9271  0.9706  1
  O  O161  1  0.6430  0.4046  0.2044  1
  O  O162  1  0.6817  0.8537  0.7660  1
  O  O163  1  0.6838  0.1923  0.4250  1
  O  O164  1  0.6849  0.1563  0.0296  1
  O  O165  1  0.6860  0.4979  0.3987  1
  O  O166  1  0.6927  0.1755  0.1392  1
  O  O167  1  0.6928  0.5207  0.0761  1
  O  O168  1  0.6932  0.4751  0.6999  1
  O  O169  1  0.6970  0.8171  0.3678  1
  O  O170  1  0.6997  0.1606  0.7500  1
  O  O171  1  0.7045  0.8293  0.0829  1
  O  O172  1  0.7080  0.4950  0.7998  1
  O  O173  1  0.7128  0.8412  0.4667  1
  O  O174  1  0.7858  0.3394  0.9675  1
  O  O175  1  0.7935  0.3252  0.5809  1
  O  O176  1  0.7954  0.9995  0.2983  1
  O  O177  1  0.8010  0.6604  0.2494  1
  O  O178  1  0.8032  0.3175  0.8683  1
  O  O179  1  0.8085  0.6780  0.6394  1
  O  O180  1  0.8089  0.0219  0.5754  1
  O  O181  1  0.8099  0.9785  0.1991  1
  O  O182  1  0.8140  0.9977  0.8990  1
  O  O183  1  0.8148  0.6566  0.5298  1
  O  O184  1  0.8175  0.6914  0.9273  1
  O  O185  1  0.8200  0.3480  0.2663  1
  O  O186  1  0.8614  0.9055  0.7044  1
  O  O187  1  0.8650  0.4240  0.4690  1
  O  O188  1  0.8802  0.4076  0.7537  1
  O  O189  1  0.8806  0.2428  0.3680  1
  O  O190  1  0.8841  0.7492  0.4229  1
  O  O191  1  0.8847  0.0780  0.0954  1
  O  O192  1  0.8879  0.5561  0.7416  1
  O  O193  1  0.8896  0.1044  0.4084  1
  O  O194  1  0.8922  0.7633  0.1345  1
  O  O195  1  0.8936  0.8974  0.4082  1
  O  O196  1  0.8989  0.5653  0.1304  1
  O  O197  1  0.8999  0.5797  0.0305  1
  O  O198  1  0.9032  0.2427  0.0828  1
  O  O199  1  0.9044  0.7783  0.7570  1
  O  O200  1  0.9059  0.9085  0.8033  1
  O  O201  1  0.9156  0.2233  0.4666  1
  O  O202  1  0.9162  0.4426  0.0753  1
  O  O203  1  0.9187  0.0898  0.8030  1
  O  O204  1  0.9194  0.7776  0.0346  1
  O  O205  1  0.9347  0.8983  0.0953  1
  O  O206  1  0.9347  0.5715  0.4283  1
  O  O207  1  0.9358  0.4305  0.3650  1
  O  O208  1  0.9396  0.1176  0.6957  1
  O  O209  1  0.9444  0.2449  0.7666  1
]