data_[Na15Zr3Sc9Si9S9O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  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 [9.0991]
_cell_length_b [9.1016]
_cell_length_c [22.8450]
_cell_angle_alpha [89.8127]
_cell_angle_beta [89.5945]
_cell_angle_gamma [60.2218]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5ZrSc3Si3(SO8)3]
_chemical_formula_sum '[Na15 Zr3 Sc9 Si9 S9 O72]'
_cell_volume [1642.0717]
_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  0.0067  0.6404  0.7426  1
  Na  Na1  1  0.0116  0.6773  0.0900  1
  Na  Na2  1  0.0149  0.3564  0.2426  1
  Na  Na3  1  0.3020  0.6599  0.5932  1
  Na  Na4  1  0.3145  0.3466  0.6676  1
  Na  Na5  1  0.3151  0.3253  0.1697  1
  Na  Na6  1  0.6219  0.3802  0.7524  1
  Na  Na7  1  0.6283  0.6723  0.8406  1
  Na  Na8  1  0.6286  0.6993  0.3355  1
  Na  Na9  1  0.6368  0.9937  0.2576  1
  Na  Na10  1  0.6877  0.2877  0.0769  1
  Na  Na11  1  0.6892  0.0206  0.5756  1
  Na  Na12  1  0.9524  0.7149  0.4135  1
  Na  Na13  1  0.9677  0.0355  0.4972  1
  Na  Na14  1  0.9817  0.0289  0.0008  1
  Zr  Zr15  1  0.3417  0.3298  0.5186  1
  Zr  Zr16  1  0.3442  0.3185  0.0185  1
  Zr  Zr17  1  0.6676  0.6804  0.1858  1
  Sc  Sc18  1  0.0016  0.9935  0.6471  1
  Sc  Sc19  1  0.0046  0.9985  0.8548  1
  Sc  Sc20  1  0.0126  0.9953  0.1488  1
  Sc  Sc21  1  0.3391  0.3210  0.3137  1
  Sc  Sc22  1  0.3429  0.3424  0.8183  1
  Sc  Sc23  1  0.6632  0.6574  0.6833  1
  Sc  Sc24  1  0.6767  0.6640  0.4835  1
  Sc  Sc25  1  0.6806  0.6534  0.9815  1
  Sc  Sc26  1  0.9992  0.9925  0.3493  1
  Si  Si27  1  0.0075  0.6992  0.2495  1
  Si  Si28  1  0.2913  0.9978  0.2522  1
  Si  Si29  1  0.2957  0.7078  0.7498  1
  Si  Si30  1  0.6362  0.0298  0.4151  1
  Si  Si31  1  0.6385  0.3352  0.9148  1
  Si  Si32  1  0.6715  0.9605  0.0812  1
  Si  Si33  1  0.6724  0.3696  0.5837  1
  Si  Si34  1  0.9621  0.6643  0.5855  1
  Si  Si35  1  0.9621  0.3696  0.0841  1
  S  S36  1  0.0013  0.2914  0.7500  1
  S  S37  1  0.0389  0.6285  0.9155  1
  S  S38  1  0.0396  0.3324  0.4162  1
  S  S39  1  0.3341  0.0392  0.9143  1
  S  S40  1  0.3350  0.6265  0.4163  1
  S  S41  1  0.3752  0.6656  0.0810  1
  S  S42  1  0.3755  0.9578  0.5833  1
  S  S43  1  0.7050  0.0007  0.7504  1
  S  S44  1  0.7069  0.2927  0.2493  1
  O  O45  1  0.0189  0.1926  0.6969  1
  O  O46  1  0.0205  0.1819  0.4146  1
  O  O47  1  0.0207  0.7906  0.1900  1
  O  O48  1  0.0266  0.7969  0.9126  1
  O  O49  1  0.1201  0.3542  0.3627  1
  O  O50  1  0.1239  0.5265  0.8623  1
  O  O51  1  0.1408  0.5403  0.9685  1
  O  O52  1  0.1408  0.3739  0.0757  1
  O  O53  1  0.1450  0.3195  0.4681  1
  O  O54  1  0.1515  0.3155  0.7551  1
  O  O55  1  0.1539  0.4982  0.5779  1
  O  O56  1  0.1666  0.5072  0.2566  1
  O  O57  1  0.1689  0.0379  0.1958  1
  O  O58  1  0.1758  0.7940  0.4143  1
  O  O59  1  0.1804  0.0223  0.9121  1
  O  O60  1  0.1864  0.7891  0.6893  1
  O  O61  1  0.1864  0.8259  0.8044  1
  O  O62  1  0.1951  0.9848  0.3101  1
  O  O63  1  0.2032  0.8130  0.0868  1
  O  O64  1  0.2051  0.9767  0.5900  1
  O  O65  1  0.3104  0.5150  0.7540  1
  O  O66  1  0.3133  0.1426  0.9683  1
  O  O67  1  0.3138  0.5440  0.4711  1
  O  O68  1  0.3263  0.1606  0.2556  1
  O  O69  1  0.3462  0.1303  0.8626  1
  O  O70  1  0.3495  0.5224  0.3655  1
  O  O71  1  0.3573  0.5112  0.0766  1
  O  O72  1  0.3578  0.1296  0.5779  1
  O  O73  1  0.4530  0.8556  0.5306  1
  O  O74  1  0.4560  0.6865  0.0283  1
  O  O75  1  0.4803  0.6382  0.1341  1
  O  O76  1  0.4814  0.8287  0.2469  1
  O  O77  1  0.4822  0.8807  0.6355  1
  O  O78  1  0.4847  0.6467  0.4212  1
  O  O79  1  0.4877  0.8725  0.9187  1
  O  O80  1  0.4907  0.6757  0.7478  1
  O  O81  1  0.5009  0.3452  0.5770  1
  O  O82  1  0.5061  0.1552  0.0777  1
  O  O83  1  0.5259  0.3505  0.8558  1
  O  O84  1  0.5275  0.1291  0.3574  1
  O  O85  1  0.5332  0.1425  0.4743  1
  O  O86  1  0.5332  0.1525  0.7558  1
  O  O87  1  0.5338  0.3175  0.9722  1
  O  O88  1  0.5368  0.3099  0.2560  1
  O  O89  1  0.6282  0.4854  0.6433  1
  O  O90  1  0.6423  0.8810  0.1429  1
  O  O91  1  0.6485  0.5081  0.9191  1
  O  O92  1  0.6588  0.8383  0.4187  1
  O  O93  1  0.6823  0.4737  0.5280  1
  O  O94  1  0.6901  0.4628  0.2444  1
  O  O95  1  0.6907  0.8366  0.0281  1
  O  O96  1  0.6937  0.8438  0.7459  1
  O  O97  1  0.7797  0.0290  0.6958  1
  O  O98  1  0.7816  0.1913  0.1954  1
  O  O99  1  0.8130  0.9817  0.8008  1
  O  O100  1  0.8149  0.2107  0.3007  1
  O  O101  1  0.8235  0.1627  0.9113  1
  O  O102  1  0.8266  0.0095  0.4163  1
  O  O103  1  0.8318  0.1778  0.5891  1
  O  O104  1  0.8326  0.4621  0.0301  1
  O  O105  1  0.8327  0.6792  0.2463  1
  O  O106  1  0.8407  0.9794  0.0854  1
  O  O107  1  0.8414  0.7011  0.5283  1
  O  O108  1  0.8466  0.4644  0.7464  1
  O  O109  1  0.8695  0.6465  0.9186  1
  O  O110  1  0.8717  0.6475  0.6452  1
  O  O111  1  0.8727  0.4903  0.4214  1
  O  O112  1  0.8749  0.4844  0.1440  1
  O  O113  1  0.9673  0.8204  0.3075  1
  O  O114  1  0.9757  0.2108  0.8024  1
  O  O115  1  0.9826  0.1826  0.0893  1
  O  O116  1  0.9893  0.8315  0.5892  1
]