data_[Na18Ca6Zn6P6S12O72]
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
  Zn  1.6500  1.3500  0.8800
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1948]
_cell_length_b [9.1995]
_cell_length_c [22.6483]
_cell_angle_alpha [90.1324]
_cell_angle_beta [90.4775]
_cell_angle_gamma [119.9322]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3CaZnP(SO6)2]
_chemical_formula_sum '[Na18 Ca6 Zn6 P6 S12 O72]'
_cell_volume [1660.1343]
_cell_formula_units_Z [6]
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  0.6283  0.7468  1
  Na  Na1  1  0.0035  0.3727  0.2489  1
  Na  Na2  1  0.0268  0.6843  0.0906  1
  Na  Na3  1  0.0302  0.3369  0.5931  1
  Na  Na4  1  0.3169  0.6604  0.1691  1
  Na  Na5  1  0.3199  0.6587  0.6703  1
  Na  Na6  1  0.3367  0.0259  0.9102  1
  Na  Na7  1  0.3369  0.3106  0.4120  1
  Na  Na8  1  0.6391  0.0070  0.7546  1
  Na  Na9  1  0.6435  0.6380  0.2589  1
  Na  Na10  1  0.6583  0.3371  0.8290  1
  Na  Na11  1  0.6621  0.3243  0.3338  1
  Na  Na12  1  0.6757  0.9824  0.0765  1
  Na  Na13  1  0.6768  0.6975  0.5807  1
  Na  Na14  1  0.9592  0.2909  0.9137  1
  Na  Na15  1  0.9604  0.6698  0.4135  1
  Na  Na16  1  0.9899  0.0071  0.9974  1
  Na  Na17  1  0.9904  0.9832  0.5006  1
  Ca  Ca18  1  0.0120  0.0044  0.1543  1
  Ca  Ca19  1  0.3363  0.6779  0.5166  1
  Ca  Ca20  1  0.3369  0.6584  0.0121  1
  Ca  Ca21  1  0.6649  0.3314  0.1843  1
  Ca  Ca22  1  0.6677  0.3355  0.9811  1
  Ca  Ca23  1  0.6691  0.3363  0.4849  1
  Zn  Zn24  1  0.0126  0.0062  0.6562  1
  Zn  Zn25  1  0.3370  0.6558  0.8181  1
  Zn  Zn26  1  0.3378  0.6799  0.3210  1
  Zn  Zn27  1  0.6798  0.3387  0.6803  1
  Zn  Zn28  1  0.9801  0.0024  0.8438  1
  Zn  Zn29  1  0.9823  0.9793  0.3477  1
  P  P30  1  0.0013  0.3013  0.7489  1
  P  P31  1  0.0091  0.6971  0.2538  1
  P  P32  1  0.6352  0.6718  0.4138  1
  P  P33  1  0.6356  0.9630  0.9116  1
  P  P34  1  0.9675  0.6427  0.5884  1
  P  P35  1  0.9733  0.3332  0.0835  1
  S  S36  1  0.0359  0.3612  0.4135  1
  S  S37  1  0.0367  0.6758  0.9114  1
  S  S38  1  0.2984  0.0009  0.7521  1
  S  S39  1  0.3005  0.3079  0.2574  1
  S  S40  1  0.3241  0.3561  0.9104  1
  S  S41  1  0.3264  0.9686  0.4126  1
  S  S42  1  0.3601  0.0265  0.0803  1
  S  S43  1  0.3643  0.3259  0.5863  1
  S  S44  1  0.6671  0.6399  0.0861  1
  S  S45  1  0.6734  0.0355  0.5895  1
  S  S46  1  0.6978  0.9941  0.2521  1
  S  S47  1  0.7039  0.7034  0.7483  1
  O  O48  1  0.0209  0.2171  0.6926  1
  O  O49  1  0.0243  0.1949  0.4080  1
  O  O50  1  0.0243  0.7863  0.1948  1
  O  O51  1  0.0262  0.8308  0.9055  1
  O  O52  1  0.1214  0.4698  0.3620  1
  O  O53  1  0.1238  0.6513  0.8603  1
  O  O54  1  0.1326  0.6961  0.9672  1
  O  O55  1  0.1335  0.4385  0.4689  1
  O  O56  1  0.1389  0.6483  0.5856  1
  O  O57  1  0.1456  0.4976  0.0824  1
  O  O58  1  0.1545  0.4841  0.7548  1
  O  O59  1  0.1627  0.6686  0.2597  1
  O  O60  1  0.1707  0.1846  0.9062  1
  O  O61  1  0.1732  0.9878  0.4092  1
  O  O62  1  0.1861  0.9956  0.0823  1
  O  O63  1  0.1887  0.9757  0.7003  1
  O  O64  1  0.1914  0.1823  0.5912  1
  O  O65  1  0.2004  0.2272  0.2040  1
  O  O66  1  0.2173  0.2097  0.3107  1
  O  O67  1  0.2219  0.0188  0.8071  1
  O  O68  1  0.3020  0.4305  0.9649  1
  O  O69  1  0.3039  0.8689  0.4661  1
  O  O70  1  0.3152  0.8454  0.7540  1
  O  O71  1  0.3176  0.4792  0.2590  1
  O  O72  1  0.3410  0.4600  0.8586  1
  O  O73  1  0.3435  0.8841  0.3599  1
  O  O74  1  0.3522  0.8594  0.0804  1
  O  O75  1  0.3539  0.4849  0.5857  1
  O  O76  1  0.4325  0.3087  0.5290  1
  O  O77  1  0.4372  0.1176  0.0249  1
  O  O78  1  0.4607  0.1186  0.1319  1
  O  O79  1  0.4703  0.1490  0.7463  1
  O  O80  1  0.4724  0.3308  0.2542  1
  O  O81  1  0.4729  0.3339  0.9135  1
  O  O82  1  0.4751  0.1395  0.4165  1
  O  O83  1  0.4768  0.3420  0.6360  1
  O  O84  1  0.5205  0.8664  0.8578  1
  O  O85  1  0.5230  0.6533  0.3592  1
  O  O86  1  0.5245  0.6717  0.0834  1
  O  O87  1  0.5294  0.8613  0.5862  1
  O  O88  1  0.5332  0.8390  0.2581  1
  O  O89  1  0.5378  0.6935  0.7548  1
  O  O90  1  0.5576  0.6845  0.4722  1
  O  O91  1  0.5619  0.8760  0.9707  1
  O  O92  1  0.6496  0.1411  0.9104  1
  O  O93  1  0.6499  0.5081  0.4128  1
  O  O94  1  0.6535  0.1147  0.6437  1
  O  O95  1  0.6539  0.5501  0.1417  1
  O  O96  1  0.6744  0.5465  0.0347  1
  O  O97  1  0.6802  0.1458  0.2507  1
  O  O98  1  0.6852  0.5331  0.7440  1
  O  O99  1  0.6867  0.1346  0.5369  1
  O  O100  1  0.7694  0.9741  0.1959  1
  O  O101  1  0.7792  0.8044  0.6941  1
  O  O102  1  0.8147  0.0213  0.3021  1
  O  O103  1  0.8171  0.7848  0.8001  1
  O  O104  1  0.8174  0.8256  0.4105  1
  O  O105  1  0.8178  0.9912  0.9078  1
  O  O106  1  0.8262  0.8065  0.0858  1
  O  O107  1  0.8318  0.0254  0.5916  1
  O  O108  1  0.8366  0.3167  0.7451  1
  O  O109  1  0.8452  0.5198  0.2542  1
  O  O110  1  0.8640  0.5672  0.5306  1
  O  O111  1  0.8677  0.3469  0.4167  1
  O  O112  1  0.8683  0.5227  0.9140  1
  O  O113  1  0.8693  0.3183  0.0269  1
  O  O114  1  0.8767  0.5272  0.6422  1
  O  O115  1  0.8847  0.3482  0.1395  1
  O  O116  1  0.9738  0.1929  0.8045  1
  O  O117  1  0.9790  0.8172  0.5952  1
  O  O118  1  0.9820  0.1693  0.0849  1
  O  O119  1  0.9881  0.7914  0.3070  1
]