data_[Na3Hf9Ta3Si9S9O72]
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
  Ta  1.5000  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 [8.9358]
_cell_length_b [8.9403]
_cell_length_c [23.1662]
_cell_angle_alpha [89.8628]
_cell_angle_beta [89.5168]
_cell_angle_gamma [60.1434]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaHf3TaSi3(SO8)3]
_chemical_formula_sum '[Na3 Hf9 Ta3 Si9 S9 O72]'
_cell_volume [1605.0233]
_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  0.0100  0.0046  0.0041  1
  Na  Na1  1  0.6554  0.6824  0.1696  1
  Na  Na2  1  0.6808  0.6620  0.6656  1
  Hf  Hf3  1  0.0127  0.9900  0.1493  1
  Hf  Hf4  1  0.3142  0.3451  0.6895  1
  Hf  Hf5  1  0.3192  0.3339  0.9773  1
  Hf  Hf6  1  0.3469  0.3174  0.1937  1
  Hf  Hf7  1  0.6455  0.6777  0.3119  1
  Hf  Hf8  1  0.6539  0.6656  0.0202  1
  Hf  Hf9  1  0.6680  0.6548  0.5157  1
  Hf  Hf10  1  0.6786  0.6544  0.8158  1
  Hf  Hf11  1  0.9949  0.0002  0.6420  1
  Ta  Ta12  1  0.0113  0.9872  0.8570  1
  Ta  Ta13  1  0.3286  0.3242  0.4731  1
  Ta  Ta14  1  0.9975  0.9989  0.3542  1
  Si  Si15  1  0.0402  0.3384  0.5828  1
  Si  Si16  1  0.2873  0.7081  0.2506  1
  Si  Si17  1  0.3323  0.0433  0.0839  1
  Si  Si18  1  0.3737  0.9490  0.4170  1
  Si  Si19  1  0.3830  0.6589  0.9161  1
  Si  Si20  1  0.6684  0.3733  0.4152  1
  Si  Si21  1  0.7181  0.9926  0.2501  1
  Si  Si22  1  0.9544  0.3750  0.9175  1
  Si  Si23  1  0.9936  0.7164  0.7492  1
  S  S24  1  0.0427  0.6225  0.0836  1
  S  S25  1  0.2873  0.9982  0.7495  1
  S  S26  1  0.3342  0.6197  0.5833  1
  S  S27  1  0.6171  0.0476  0.5831  1
  S  S28  1  0.6228  0.3307  0.0831  1
  S  S29  1  0.6673  0.9566  0.9163  1
  S  S30  1  0.7125  0.2858  0.7498  1
  S  S31  1  0.9575  0.6668  0.4163  1
  S  S32  1  0.9981  0.2881  0.2506  1
  O  O33  1  0.0189  0.8168  0.8056  1
  O  O34  1  0.0230  0.7984  0.0881  1
  O  O35  1  0.0260  0.1665  0.5948  1
  O  O36  1  0.0268  0.1784  0.3026  1
  O  O37  1  0.1217  0.5183  0.1351  1
  O  O38  1  0.1343  0.5136  0.4274  1
  O  O39  1  0.1379  0.3617  0.6394  1
  O  O40  1  0.1440  0.3499  0.9247  1
  O  O41  1  0.1507  0.5448  0.0308  1
  O  O42  1  0.1528  0.3046  0.2430  1
  O  O43  1  0.1586  0.0246  0.0879  1
  O  O44  1  0.1652  0.8113  0.3069  1
  O  O45  1  0.1684  0.5291  0.7418  1
  O  O46  1  0.1686  0.3141  0.5276  1
  O  O47  1  0.1769  0.0285  0.8023  1
  O  O48  1  0.1804  0.7927  0.5924  1
  O  O49  1  0.1826  0.9809  0.4045  1
  O  O50  1  0.1853  0.8368  0.9059  1
  O  O51  1  0.2039  0.8322  0.1944  1
  O  O52  1  0.2047  0.9730  0.6983  1
  O  O53  1  0.2998  0.5256  0.2389  1
  O  O54  1  0.3068  0.1523  0.7423  1
  O  O55  1  0.3075  0.5409  0.5320  1
  O  O56  1  0.3115  0.1597  0.0265  1
  O  O57  1  0.3538  0.1442  0.4288  1
  O  O58  1  0.3564  0.1392  0.1396  1
  O  O59  1  0.3571  0.4984  0.9280  1
  O  O60  1  0.3643  0.5112  0.6359  1
  O  O61  1  0.4594  0.8454  0.7566  1
  O  O62  1  0.4596  0.7079  0.9718  1
  O  O63  1  0.4657  0.8389  0.4748  1
  O  O64  1  0.4785  0.6878  0.2558  1
  O  O65  1  0.4881  0.6421  0.5781  1
  O  O66  1  0.4911  0.6460  0.8583  1
  O  O67  1  0.4967  0.3564  0.4333  1
  O  O68  1  0.4991  0.8730  0.3618  1
  O  O69  1  0.5073  0.8514  0.0765  1
  O  O70  1  0.5127  0.1289  0.6359  1
  O  O71  1  0.5148  0.3624  0.1353  1
  O  O72  1  0.5198  0.1284  0.9240  1
  O  O73  1  0.5298  0.1638  0.2432  1
  O  O74  1  0.5382  0.1562  0.5312  1
  O  O75  1  0.5422  0.3022  0.7409  1
  O  O76  1  0.5426  0.3087  0.0308  1
  O  O77  1  0.6364  0.4963  0.3610  1
  O  O78  1  0.6396  0.8736  0.5768  1
  O  O79  1  0.6413  0.8772  0.8641  1
  O  O80  1  0.6423  0.4882  0.0773  1
  O  O81  1  0.6923  0.4613  0.7556  1
  O  O82  1  0.7015  0.4593  0.4729  1
  O  O83  1  0.7039  0.8200  0.2579  1
  O  O84  1  0.7040  0.8466  0.9677  1
  O  O85  1  0.7906  0.0314  0.5905  1
  O  O86  1  0.7949  0.1807  0.8017  1
  O  O87  1  0.7968  0.1788  0.0891  1
  O  O88  1  0.8125  0.0228  0.3068  1
  O  O89  1  0.8231  0.2076  0.6975  1
  O  O90  1  0.8234  0.6961  0.7561  1
  O  O91  1  0.8253  0.9763  0.9071  1
  O  O92  1  0.8313  0.9735  0.1926  1
  O  O93  1  0.8336  0.4636  0.9734  1
  O  O94  1  0.8340  0.1828  0.4045  1
  O  O95  1  0.8464  0.4600  0.2580  1
  O  O96  1  0.8505  0.6958  0.4691  1
  O  O97  1  0.8511  0.5105  0.5770  1
  O  O98  1  0.8687  0.6423  0.0755  1
  O  O99  1  0.8690  0.4929  0.8602  1
  O  O100  1  0.8866  0.6300  0.3656  1
  O  O101  1  0.9693  0.2100  0.1983  1
  O  O102  1  0.9720  0.8360  0.6936  1
  O  O103  1  0.9720  0.1837  0.9029  1
  O  O104  1  0.9787  0.8194  0.4096  1
]