data_[Na18Ca3Zr9Si12S6O72]
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
  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 [9.2663]
_cell_length_b [9.2697]
_cell_length_c [23.1049]
_cell_angle_alpha [89.7935]
_cell_angle_beta [89.7128]
_cell_angle_gamma [60.1045]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na6CaZr3Si4(SO12)2]
_chemical_formula_sum '[Na18 Ca3 Zr9 Si12 S6 O72]'
_cell_volume [1720.5153]
_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  0.0068  0.3323  0.4140  1
  Na  Na1  1  0.0182  0.6522  0.9129  1
  Na  Na2  1  0.2947  0.3791  0.3291  1
  Na  Na3  1  0.3156  0.6511  0.4087  1
  Na  Na4  1  0.3228  0.0204  0.9150  1
  Na  Na5  1  0.3242  0.9657  0.5886  1
  Na  Na6  1  0.3305  0.3353  0.8350  1
  Na  Na7  1  0.3578  0.9920  0.2425  1
  Na  Na8  1  0.6243  0.3961  0.2512  1
  Na  Na9  1  0.6531  0.6600  0.1656  1
  Na  Na10  1  0.6576  0.3278  0.9161  1
  Na  Na11  1  0.6642  0.6693  0.6727  1
  Na  Na12  1  0.6783  0.0280  0.4282  1
  Na  Na13  1  0.7087  0.3196  0.5860  1
  Na  Na14  1  0.9637  0.3295  0.0744  1
  Na  Na15  1  0.9694  0.7122  0.5851  1
  Na  Na16  1  0.9925  0.0003  0.0018  1
  Na  Na17  1  0.9937  0.0002  0.5094  1
  Ca  Ca18  1  0.6657  0.6650  0.8200  1
  Ca  Ca19  1  0.6791  0.6543  0.3128  1
  Ca  Ca20  1  0.9985  0.0001  0.6498  1
  Zr  Zr21  1  0.0037  0.9966  0.3504  1
  Zr  Zr22  1  0.0118  0.0020  0.1449  1
  Zr  Zr23  1  0.3336  0.3418  0.4843  1
  Zr  Zr24  1  0.3342  0.3384  0.1848  1
  Zr  Zr25  1  0.3352  0.3324  0.6821  1
  Zr  Zr26  1  0.3472  0.3229  0.9839  1
  Zr  Zr27  1  0.6479  0.6733  0.0170  1
  Zr  Zr28  1  0.6833  0.6538  0.5206  1
  Zr  Zr29  1  0.9981  0.0025  0.8543  1
  Si  Si30  1  0.0074  0.2926  0.2486  1
  Si  Si31  1  0.0411  0.3351  0.5816  1
  Si  Si32  1  0.2906  0.7038  0.2495  1
  Si  Si33  1  0.3411  0.6261  0.5831  1
  Si  Si34  1  0.3444  0.0328  0.0859  1
  Si  Si35  1  0.3678  0.6617  0.9154  1
  Si  Si36  1  0.6224  0.0343  0.5813  1
  Si  Si37  1  0.6330  0.3360  0.0849  1
  Si  Si38  1  0.6650  0.9589  0.9164  1
  Si  Si39  1  0.6651  0.3661  0.4142  1
  Si  Si40  1  0.9650  0.3733  0.9193  1
  Si  Si41  1  0.9689  0.6671  0.4177  1
  S  S42  1  0.0083  0.6935  0.7490  1
  S  S43  1  0.0378  0.6264  0.0832  1
  S  S44  1  0.2980  0.0079  0.7485  1
  S  S45  1  0.3688  0.9637  0.4160  1
  S  S46  1  0.6930  0.2991  0.7488  1
  S  S47  1  0.7054  0.0088  0.2488  1
  O  O48  1  0.0015  0.1824  0.1932  1
  O  O49  1  0.0043  0.7797  0.6948  1
  O  O50  1  0.0127  0.7967  0.0889  1
  O  O51  1  0.0151  0.1761  0.5852  1
  O  O52  1  0.0153  0.7906  0.8002  1
  O  O53  1  0.0251  0.1762  0.3071  1
  O  O54  1  0.1307  0.5207  0.1344  1
  O  O55  1  0.1344  0.5512  0.0301  1
  O  O56  1  0.1384  0.3629  0.6366  1
  O  O57  1  0.1455  0.3175  0.5219  1
  O  O58  1  0.1587  0.3280  0.9305  1
  O  O59  1  0.1604  0.5042  0.4222  1
  O  O60  1  0.1662  0.5270  0.7507  1
  O  O61  1  0.1725  0.0172  0.0878  1
  O  O62  1  0.1734  0.8174  0.1960  1
  O  O63  1  0.1777  0.8080  0.5856  1
  O  O64  1  0.1846  0.2956  0.2468  1
  O  O65  1  0.1871  0.8378  0.9046  1
  O  O66  1  0.1874  0.7908  0.3110  1
  O  O67  1  0.1935  0.0156  0.8000  1
  O  O68  1  0.2000  0.9763  0.4141  1
  O  O69  1  0.2163  0.0032  0.6946  1
  O  O70  1  0.3074  0.1657  0.7501  1
  O  O71  1  0.3103  0.1558  0.0306  1
  O  O72  1  0.3156  0.5203  0.9304  1
  O  O73  1  0.3211  0.5353  0.5248  1
  O  O74  1  0.3211  0.5120  0.2465  1
  O  O75  1  0.3401  0.1366  0.4218  1
  O  O76  1  0.3544  0.1306  0.1444  1
  O  O77  1  0.3690  0.5001  0.6381  1
  O  O78  1  0.4502  0.7105  0.9708  1
  O  O79  1  0.4532  0.8605  0.4680  1
  O  O80  1  0.4635  0.8929  0.3631  1
  O  O81  1  0.4647  0.8605  0.7508  1
  O  O82  1  0.4657  0.7033  0.2468  1
  O  O83  1  0.4963  0.5921  0.8630  1
  O  O84  1  0.5006  0.1344  0.6372  1
  O  O85  1  0.5101  0.8501  0.0805  1
  O  O86  1  0.5117  0.3256  0.4240  1
  O  O87  1  0.5128  0.6354  0.5778  1
  O  O88  1  0.5192  0.1548  0.9289  1
  O  O89  1  0.5193  0.3530  0.1429  1
  O  O90  1  0.5268  0.3068  0.7509  1
  O  O91  1  0.5324  0.1414  0.5225  1
  O  O92  1  0.5360  0.3259  0.0277  1
  O  O93  1  0.5421  0.1706  0.2480  1
  O  O94  1  0.5973  0.9033  0.8627  1
  O  O95  1  0.6127  0.4812  0.3575  1
  O  O96  1  0.6270  0.8547  0.5779  1
  O  O97  1  0.6624  0.4972  0.0816  1
  O  O98  1  0.6697  0.8715  0.2523  1
  O  O99  1  0.6735  0.4660  0.7507  1
  O  O100  1  0.6940  0.4630  0.4705  1
  O  O101  1  0.7092  0.8309  0.9719  1
  O  O102  1  0.7795  0.2169  0.6947  1
  O  O103  1  0.7902  0.0192  0.3031  1
  O  O104  1  0.7904  0.1953  0.8002  1
  O  O105  1  0.8055  0.9935  0.1980  1
  O  O106  1  0.8058  0.0138  0.5846  1
  O  O107  1  0.8189  0.1661  0.0881  1
  O  O108  1  0.8367  0.4665  0.2457  1
  O  O109  1  0.8372  0.9734  0.9062  1
  O  O110  1  0.8401  0.1829  0.4105  1
  O  O111  1  0.8433  0.4493  0.9774  1
  O  O112  1  0.8526  0.6990  0.4770  1
  O  O113  1  0.8584  0.5094  0.5800  1
  O  O114  1  0.8607  0.6738  0.7513  1
  O  O115  1  0.8764  0.6302  0.0819  1
  O  O116  1  0.8868  0.6258  0.3647  1
  O  O117  1  0.8995  0.4988  0.8659  1
  O  O118  1  0.9752  0.1881  0.9070  1
  O  O119  1  0.9836  0.8386  0.4131  1
]