data_[Na6Hf9Mg3Si6S12O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  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 [8.8486]
_cell_length_b [8.8557]
_cell_length_c [23.1652]
_cell_angle_alpha [89.7383]
_cell_angle_beta [89.7225]
_cell_angle_gamma [60.0464]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Hf3MgSi2(SO6)4]
_chemical_formula_sum '[Na6 Hf9 Mg3 Si6 S12 O72]'
_cell_volume [1572.7434]
_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  0.0085  0.9582  0.9985  1
  Na  Na1  1  0.3562  0.3376  0.6638  1
  Na  Na2  1  0.3741  0.3250  0.1637  1
  Na  Na3  1  0.6831  0.6635  0.8350  1
  Na  Na4  1  0.6914  0.6272  0.3277  1
  Na  Na5  1  0.9900  0.0283  0.4898  1
  Hf  Hf6  1  0.3222  0.3434  0.8151  1
  Hf  Hf7  1  0.3316  0.3340  0.3113  1
  Hf  Hf8  1  0.3318  0.3473  0.0221  1
  Hf  Hf9  1  0.3336  0.3309  0.5187  1
  Hf  Hf10  1  0.6548  0.6684  0.1851  1
  Hf  Hf11  1  0.6656  0.6781  0.9807  1
  Hf  Hf12  1  0.6786  0.6456  0.4791  1
  Hf  Hf13  1  0.9841  0.0028  0.1453  1
  Hf  Hf14  1  0.9928  0.0084  0.6463  1
  Mg  Mg15  1  0.0002  0.9879  0.8550  1
  Mg  Mg16  1  0.6615  0.6578  0.6848  1
  Mg  Mg17  1  0.9938  0.0263  0.3529  1
  Si  Si18  1  0.0316  0.6342  0.9168  1
  Si  Si19  1  0.0455  0.3232  0.4166  1
  Si  Si20  1  0.3702  0.6761  0.0820  1
  Si  Si21  1  0.6597  0.3779  0.5873  1
  Si  Si22  1  0.6612  0.9612  0.0839  1
  Si  Si23  1  0.7102  0.2950  0.2531  1
  S  S24  1  0.0004  0.2893  0.7519  1
  S  S25  1  0.2886  0.9989  0.2519  1
  S  S26  1  0.2929  0.7121  0.7510  1
  S  S27  1  0.3294  0.0454  0.9150  1
  S  S28  1  0.3296  0.6270  0.4164  1
  S  S29  1  0.3798  0.9542  0.5855  1
  S  S30  1  0.6250  0.0393  0.4171  1
  S  S31  1  0.6262  0.3313  0.9143  1
  S  S32  1  0.7085  0.9954  0.7502  1
  S  S33  1  0.9551  0.3782  0.0831  1
  S  S34  1  0.9555  0.6670  0.5854  1
  S  S35  1  0.9991  0.7134  0.2531  1
  O  O36  1  0.0156  0.8215  0.9130  1
  O  O37  1  0.0215  0.1822  0.6985  1
  O  O38  1  0.0242  0.7931  0.1995  1
  O  O39  1  0.0301  0.1528  0.4164  1
  O  O40  1  0.1299  0.3585  0.0766  1
  O  O41  1  0.1322  0.5114  0.5774  1
  O  O42  1  0.1352  0.5119  0.8584  1
  O  O43  1  0.1440  0.3486  0.3609  1
  O  O44  1  0.1531  0.5222  0.9712  1
  O  O45  1  0.1547  0.3223  0.4744  1
  O  O46  1  0.1578  0.5339  0.2559  1
  O  O47  1  0.1680  0.2972  0.7540  1
  O  O48  1  0.1701  0.7928  0.4111  1
  O  O49  1  0.1720  0.0343  0.9074  1
  O  O50  1  0.1845  0.8525  0.0904  1
  O  O51  1  0.1871  0.7917  0.6976  1
  O  O52  1  0.1882  0.0192  0.1993  1
  O  O53  1  0.2026  0.8131  0.8018  1
  O  O54  1  0.2029  0.9699  0.5922  1
  O  O55  1  0.2133  0.9712  0.3039  1
  O  O56  1  0.3070  0.1587  0.2567  1
  O  O57  1  0.3144  0.5302  0.7546  1
  O  O58  1  0.3175  0.1445  0.9669  1
  O  O59  1  0.3196  0.5351  0.4694  1
  O  O60  1  0.3441  0.5055  0.0774  1
  O  O61  1  0.3487  0.1358  0.5782  1
  O  O62  1  0.3588  0.1298  0.8625  1
  O  O63  1  0.3658  0.5139  0.3653  1
  O  O64  1  0.4596  0.8525  0.5326  1
  O  O65  1  0.4665  0.6946  0.7462  1
  O  O66  1  0.4689  0.6855  0.0237  1
  O  O67  1  0.4704  0.8480  0.2460  1
  O  O68  1  0.4842  0.6522  0.4234  1
  O  O69  1  0.4847  0.1474  0.0752  1
  O  O70  1  0.4848  0.8793  0.6370  1
  O  O71  1  0.4878  0.8678  0.9175  1
  O  O72  1  0.4925  0.6400  0.1386  1
  O  O73  1  0.4952  0.3454  0.5768  1
  O  O74  1  0.5117  0.3178  0.2561  1
  O  O75  1  0.5154  0.3488  0.8628  1
  O  O76  1  0.5192  0.1268  0.3656  1
  O  O77  1  0.5325  0.1579  0.7526  1
  O  O78  1  0.5388  0.1511  0.4694  1
  O  O79  1  0.5440  0.3062  0.9669  1
  O  O80  1  0.6250  0.8730  0.4254  1
  O  O81  1  0.6310  0.4950  0.9178  1
  O  O82  1  0.6330  0.4885  0.6436  1
  O  O83  1  0.6497  0.8642  0.1415  1
  O  O84  1  0.6862  0.4906  0.2450  1
  O  O85  1  0.6886  0.8416  0.7424  1
  O  O86  1  0.6901  0.4661  0.5284  1
  O  O87  1  0.6951  0.8401  0.0263  1
  O  O88  1  0.7970  0.0182  0.6972  1
  O  O89  1  0.7996  0.1810  0.9072  1
  O  O90  1  0.8013  0.1813  0.1942  1
  O  O91  1  0.8014  0.0099  0.4135  1
  O  O92  1  0.8106  0.9789  0.8013  1
  O  O93  1  0.8148  0.2101  0.3103  1
  O  O94  1  0.8310  0.9873  0.0877  1
  O  O95  1  0.8377  0.1802  0.5920  1
  O  O96  1  0.8448  0.6915  0.2466  1
  O  O97  1  0.8448  0.6377  0.9181  1
  O  O98  1  0.8480  0.6981  0.5326  1
  O  O99  1  0.8492  0.4592  0.0309  1
  O  O100  1  0.8516  0.5065  0.4220  1
  O  O101  1  0.8526  0.4667  0.7454  1
  O  O102  1  0.8748  0.6451  0.6369  1
  O  O103  1  0.8755  0.4841  0.1350  1
  O  O104  1  0.9746  0.2043  0.0894  1
  O  O105  1  0.9825  0.8213  0.5910  1
  O  O106  1  0.9829  0.2024  0.8026  1
  O  O107  1  0.9851  0.8119  0.3046  1
]