data_[Na21Mg9Nb3Si9S9O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  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 [9.0786]
_cell_length_b [9.0927]
_cell_length_c [22.3525]
_cell_angle_alpha [89.4988]
_cell_angle_beta [89.9333]
_cell_angle_gamma [60.1580]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Mg3NbSi3(SO8)3]
_chemical_formula_sum '[Na21 Mg9 Nb3 Si9 S9 O72]'
_cell_volume [1600.4478]
_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  0.0007  0.0121  0.5056  1
  Na  Na1  1  0.0014  0.6321  0.7603  1
  Na  Na2  1  0.0124  0.3485  0.2494  1
  Na  Na3  1  0.0357  0.2814  0.5873  1
  Na  Na4  1  0.3102  0.6694  0.5801  1
  Na  Na5  1  0.3211  0.7040  0.9188  1
  Na  Na6  1  0.3295  0.9643  0.4129  1
  Na  Na7  1  0.3380  0.3292  0.1784  1
  Na  Na8  1  0.3420  0.3139  0.6671  1
  Na  Na9  1  0.3484  0.6352  0.2489  1
  Na  Na10  1  0.3542  0.0251  0.7460  1
  Na  Na11  1  0.6389  0.0219  0.2482  1
  Na  Na12  1  0.6542  0.3362  0.7496  1
  Na  Na13  1  0.6595  0.0496  0.5910  1
  Na  Na14  1  0.6670  0.6623  0.3321  1
  Na  Na15  1  0.6893  0.6648  0.8353  1
  Na  Na16  1  0.7075  0.3296  0.4130  1
  Na  Na17  1  0.7191  0.9484  0.9186  1
  Na  Na18  1  0.9683  0.7044  0.4067  1
  Na  Na19  1  0.9690  0.3395  0.9084  1
  Na  Na20  1  0.9900  0.9863  0.0088  1
  Mg  Mg21  1  0.3252  0.3305  0.8133  1
  Mg  Mg22  1  0.3342  0.3306  0.3103  1
  Mg  Mg23  1  0.3432  0.3239  0.5216  1
  Mg  Mg24  1  0.6578  0.6672  0.4869  1
  Mg  Mg25  1  0.6816  0.6712  0.9854  1
  Mg  Mg26  1  0.9861  0.9998  0.8470  1
  Mg  Mg27  1  0.9864  0.0012  0.1545  1
  Mg  Mg28  1  0.9890  0.0203  0.6497  1
  Mg  Mg29  1  0.9963  0.0026  0.3341  1
  Nb  Nb30  1  0.3269  0.3423  0.0260  1
  Nb  Nb31  1  0.6623  0.6843  0.1902  1
  Nb  Nb32  1  0.6626  0.6675  0.6843  1
  Si  Si33  1  0.0029  0.2919  0.7509  1
  Si  Si34  1  0.0072  0.7061  0.2518  1
  Si  Si35  1  0.0375  0.6301  0.9133  1
  Si  Si36  1  0.2826  0.0064  0.2508  1
  Si  Si37  1  0.3634  0.9642  0.5787  1
  Si  Si38  1  0.6668  0.3683  0.5784  1
  Si  Si39  1  0.6790  0.9597  0.0783  1
  Si  Si40  1  0.7047  0.0008  0.7501  1
  Si  Si41  1  0.7054  0.2945  0.2514  1
  S  S42  1  0.0409  0.3364  0.4188  1
  S  S43  1  0.2926  0.7086  0.7501  1
  S  S44  1  0.3321  0.6256  0.4180  1
  S  S45  1  0.3335  0.0412  0.9171  1
  S  S46  1  0.3755  0.6705  0.0800  1
  S  S47  1  0.6203  0.3367  0.9172  1
  S  S48  1  0.6296  0.0375  0.4185  1
  S  S49  1  0.9570  0.3713  0.0812  1
  S  S50  1  0.9583  0.6664  0.5812  1
  O  O51  1  0.0213  0.1824  0.4174  1
  O  O52  1  0.0298  0.8146  0.9157  1
  O  O53  1  0.0357  0.1784  0.6921  1
  O  O54  1  0.0464  0.7877  0.1953  1
  O  O55  1  0.1252  0.3533  0.3647  1
  O  O56  1  0.1255  0.5096  0.5777  1
  O  O57  1  0.1317  0.5122  0.8567  1
  O  O58  1  0.1353  0.3590  0.0757  1
  O  O59  1  0.1425  0.3205  0.4732  1
  O  O60  1  0.1569  0.5113  0.2597  1
  O  O61  1  0.1617  0.3282  0.7540  1
  O  O62  1  0.1654  0.0379  0.1937  1
  O  O63  1  0.1706  0.5152  0.9719  1
  O  O64  1  0.1750  0.0311  0.9135  1
  O  O65  1  0.1777  0.7982  0.4157  1
  O  O66  1  0.1846  0.9672  0.5888  1
  O  O67  1  0.1914  0.7847  0.6959  1
  O  O68  1  0.2070  0.8149  0.0842  1
  O  O69  1  0.2194  0.8129  0.8042  1
  O  O70  1  0.2284  0.9507  0.3131  1
  O  O71  1  0.3132  0.1519  0.9698  1
  O  O72  1  0.3142  0.5411  0.4729  1
  O  O73  1  0.3231  0.5335  0.7568  1
  O  O74  1  0.3290  0.1564  0.2577  1
  O  O75  1  0.3482  0.1507  0.5805  1
  O  O76  1  0.3506  0.5232  0.3647  1
  O  O77  1  0.3613  0.5054  0.0763  1
  O  O78  1  0.3654  0.1144  0.8627  1
  O  O79  1  0.4553  0.8503  0.5212  1
  O  O80  1  0.4638  0.6755  0.0251  1
  O  O81  1  0.4684  0.6933  0.7452  1
  O  O82  1  0.4802  0.8652  0.9236  1
  O  O83  1  0.4804  0.8269  0.2402  1
  O  O84  1  0.4821  0.6384  0.1342  1
  O  O85  1  0.4864  0.3689  0.5806  1
  O  O86  1  0.4890  0.6434  0.4202  1
  O  O87  1  0.4912  0.1543  0.0725  1
  O  O88  1  0.4971  0.8589  0.6385  1
  O  O89  1  0.5116  0.3324  0.2594  1
  O  O90  1  0.5154  0.1685  0.7568  1
  O  O91  1  0.5208  0.3594  0.8624  1
  O  O92  1  0.5248  0.1189  0.3647  1
  O  O93  1  0.5317  0.3119  0.9705  1
  O  O94  1  0.5453  0.1396  0.4725  1
  O  O95  1  0.6350  0.4921  0.9246  1
  O  O96  1  0.6424  0.8638  0.1373  1
  O  O97  1  0.6467  0.4975  0.6384  1
  O  O98  1  0.6517  0.8616  0.4225  1
  O  O99  1  0.6790  0.8278  0.7412  1
  O  O100  1  0.6818  0.8623  0.0188  1
  O  O101  1  0.6868  0.4874  0.2355  1
  O  O102  1  0.7043  0.4551  0.5219  1
  O  O103  1  0.7889  0.1698  0.1966  1
  O  O104  1  0.7919  0.1837  0.9160  1
  O  O105  1  0.7923  0.0221  0.6902  1
  O  O106  1  0.8016  0.0220  0.4156  1
  O  O107  1  0.8185  0.2373  0.3133  1
  O  O108  1  0.8209  0.9495  0.8104  1
  O  O109  1  0.8247  0.4880  0.7416  1
  O  O110  1  0.8297  0.1798  0.5859  1
  O  O111  1  0.8299  0.6854  0.2401  1
  O  O112  1  0.8353  0.9903  0.0868  1
  O  O113  1  0.8513  0.6952  0.5280  1
  O  O114  1  0.8516  0.6410  0.9199  1
  O  O115  1  0.8602  0.4539  0.0262  1
  O  O116  1  0.8679  0.4947  0.4209  1
  O  O117  1  0.8744  0.6402  0.6365  1
  O  O118  1  0.8821  0.4782  0.1346  1
  O  O119  1  0.9471  0.8201  0.3126  1
  O  O120  1  0.9587  0.2180  0.8113  1
  O  O121  1  0.9806  0.8147  0.5893  1
  O  O122  1  0.9876  0.2002  0.0863  1
]