data_[Na3Hf6Ti6P15S3O72]
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
  Ti  1.5400  1.4000  0.8517
  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 [8.7332]
_cell_length_b [8.7350]
_cell_length_c [22.7256]
_cell_angle_alpha [89.9385]
_cell_angle_beta [89.9330]
_cell_angle_gamma [60.0642]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaHf2Ti2P5SO24]
_chemical_formula_sum '[Na3 Hf6 Ti6 P15 S3 O72]'
_cell_volume [1502.3244]
_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  0.3328  0.3337  0.8329  1
  Na  Na1  1  0.6631  0.6672  0.1675  1
  Na  Na2  1  0.6659  0.6667  0.6674  1
  Hf  Hf3  1  0.3338  0.3334  0.6867  1
  Hf  Hf4  1  0.3373  0.3276  0.9800  1
  Hf  Hf5  1  0.6625  0.6667  0.0202  1
  Hf  Hf6  1  0.6670  0.6662  0.8127  1
  Hf  Hf7  1  0.9998  0.0007  0.8562  1
  Hf  Hf8  1  0.9999  0.9993  0.6426  1
  Ti  Ti9  1  0.0006  0.0093  0.1464  1
  Ti  Ti10  1  0.0019  0.9907  0.3513  1
  Ti  Ti11  1  0.3269  0.3406  0.4810  1
  Ti  Ti12  1  0.3449  0.3251  0.1922  1
  Ti  Ti13  1  0.6728  0.6701  0.5215  1
  Ti  Ti14  1  0.6763  0.6626  0.3117  1
  P  P15  1  0.0002  0.7107  0.7496  1
  P  P16  1  0.0025  0.2845  0.2507  1
  P  P17  1  0.0437  0.3373  0.5810  1
  P  P18  1  0.2874  0.7133  0.2492  1
  P  P19  1  0.2894  0.9997  0.7495  1
  P  P20  1  0.3308  0.0474  0.0871  1
  P  P21  1  0.3396  0.6196  0.5808  1
  P  P22  1  0.3760  0.6655  0.9165  1
  P  P23  1  0.6171  0.0465  0.5802  1
  P  P24  1  0.6237  0.3290  0.0870  1
  P  P25  1  0.6667  0.9555  0.9168  1
  P  P26  1  0.7111  0.2891  0.7495  1
  P  P27  1  0.7177  0.9974  0.2496  1
  P  P28  1  0.9545  0.6664  0.4164  1
  P  P29  1  0.9571  0.3777  0.9170  1
  S  S30  1  0.0468  0.6248  0.0866  1
  S  S31  1  0.3793  0.9543  0.4163  1
  S  S32  1  0.6676  0.3785  0.4165  1
  O  O33  1  0.0240  0.1749  0.5882  1
  O  O34  1  0.0270  0.8014  0.0940  1
  O  O35  1  0.0281  0.1684  0.3053  1
  O  O36  1  0.0292  0.7934  0.8049  1
  O  O37  1  0.1205  0.3743  0.6360  1
  O  O38  1  0.1293  0.5097  0.1380  1
  O  O39  1  0.1366  0.5033  0.4273  1
  O  O40  1  0.1412  0.3598  0.9240  1
  O  O41  1  0.1512  0.5463  0.0319  1
  O  O42  1  0.1618  0.3093  0.2389  1
  O  O43  1  0.1625  0.3108  0.5267  1
  O  O44  1  0.1649  0.5257  0.7435  1
  O  O45  1  0.1671  0.0257  0.0974  1
  O  O46  1  0.1689  0.8024  0.3048  1
  O  O47  1  0.1755  0.8003  0.5882  1
  O  O48  1  0.1777  0.0289  0.8048  1
  O  O49  1  0.1954  0.8291  0.9094  1
  O  O50  1  0.1995  0.8332  0.1957  1
  O  O51  1  0.2021  0.9723  0.4069  1
  O  O52  1  0.2046  0.9720  0.6941  1
  O  O53  1  0.2986  0.1573  0.0309  1
  O  O54  1  0.3056  0.5304  0.2389  1
  O  O55  1  0.3094  0.1648  0.7434  1
  O  O56  1  0.3109  0.5264  0.5267  1
  O  O57  1  0.3566  0.5007  0.9243  1
  O  O58  1  0.3580  0.1412  0.1404  1
  O  O59  1  0.3615  0.1299  0.4252  1
  O  O60  1  0.3742  0.5054  0.6357  1
  O  O61  1  0.4612  0.8405  0.4692  1
  O  O62  1  0.4617  0.6934  0.9719  1
  O  O63  1  0.4730  0.6924  0.2607  1
  O  O64  1  0.4742  0.8354  0.7549  1
  O  O65  1  0.4923  0.6322  0.8622  1
  O  O66  1  0.4934  0.8688  0.3635  1
  O  O67  1  0.4960  0.8625  0.0807  1
  O  O68  1  0.5006  0.1406  0.9232  1
  O  O69  1  0.5012  0.3591  0.1405  1
  O  O70  1  0.5046  0.6397  0.5698  1
  O  O71  1  0.5049  0.1213  0.6359  1
  O  O72  1  0.5092  0.3605  0.4252  1
  O  O73  1  0.5244  0.1640  0.5261  1
  O  O74  1  0.5259  0.3094  0.7435  1
  O  O75  1  0.5317  0.1612  0.2406  1
  O  O76  1  0.5420  0.3014  0.0310  1
  O  O77  1  0.6332  0.8738  0.8622  1
  O  O78  1  0.6368  0.4935  0.3633  1
  O  O79  1  0.6382  0.8585  0.5710  1
  O  O80  1  0.6450  0.4938  0.0808  1
  O  O81  1  0.6906  0.4740  0.7548  1
  O  O82  1  0.6916  0.8344  0.2602  1
  O  O83  1  0.6928  0.8439  0.9723  1
  O  O84  1  0.6969  0.4626  0.4690  1
  O  O85  1  0.7932  0.1776  0.8048  1
  O  O86  1  0.8003  0.0239  0.5882  1
  O  O87  1  0.8022  0.0283  0.3053  1
  O  O88  1  0.8071  0.1647  0.0974  1
  O  O89  1  0.8235  0.2046  0.6941  1
  O  O90  1  0.8261  0.2026  0.4068  1
  O  O91  1  0.8289  0.9753  0.9095  1
  O  O92  1  0.8327  0.9654  0.1954  1
  O  O93  1  0.8330  0.6967  0.4704  1
  O  O94  1  0.8340  0.4721  0.2601  1
  O  O95  1  0.8356  0.6904  0.7549  1
  O  O96  1  0.8439  0.4637  0.9723  1
  O  O97  1  0.8568  0.5029  0.5710  1
  O  O98  1  0.8610  0.6383  0.3620  1
  O  O99  1  0.8680  0.6427  0.0795  1
  O  O100  1  0.8743  0.4928  0.8623  1
  O  O101  1  0.9659  0.2024  0.1958  1
  O  O102  1  0.9722  0.8231  0.6942  1
  O  O103  1  0.9725  0.8312  0.4045  1
  O  O104  1  0.9755  0.1963  0.9096  1
]