data_[Na6Ti12Si9S9O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  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 [8.6893]
_cell_length_b [8.7087]
_cell_length_c [22.5361]
_cell_angle_alpha [89.3463]
_cell_angle_beta [89.6035]
_cell_angle_gamma [60.1507]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ti4Si3(SO8)3]
_chemical_formula_sum '[Na6 Ti12 Si9 S9 O72]'
_cell_volume [1479.0260]
_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  0.3247  0.3380  0.3361  1
  Na  Na1  1  0.3360  0.3261  0.8280  1
  Na  Na2  1  0.6594  0.6668  0.6651  1
  Na  Na3  1  0.6636  0.6616  0.1691  1
  Na  Na4  1  0.9919  0.0016  0.9992  1
  Na  Na5  1  0.9981  0.9928  0.5027  1
  Ti  Ti6  1  0.0038  0.0031  0.6443  1
  Ti  Ti7  1  0.0185  0.9831  0.3540  1
  Ti  Ti8  1  0.3308  0.3515  0.4830  1
  Ti  Ti9  1  0.3338  0.3505  0.1919  1
  Ti  Ti10  1  0.3590  0.3177  0.9785  1
  Ti  Ti11  1  0.3609  0.3167  0.6877  1
  Ti  Ti12  1  0.6513  0.6850  0.8066  1
  Ti  Ti13  1  0.6665  0.6827  0.5248  1
  Ti  Ti14  1  0.6740  0.6632  0.0198  1
  Ti  Ti15  1  0.6828  0.6485  0.3115  1
  Ti  Ti16  1  0.9852  0.0119  0.8495  1
  Ti  Ti17  1  0.9981  0.0156  0.1495  1
  Si  Si18  1  0.0058  0.2849  0.2517  1
  Si  Si19  1  0.2770  0.0112  0.7491  1
  Si  Si20  1  0.2919  0.7186  0.2492  1
  Si  Si21  1  0.3336  0.6249  0.5852  1
  Si  Si22  1  0.6248  0.0503  0.5820  1
  Si  Si23  1  0.6278  0.3313  0.0845  1
  Si  Si24  1  0.6748  0.9493  0.9156  1
  Si  Si25  1  0.7137  0.2930  0.7481  1
  Si  Si26  1  0.9572  0.6646  0.4169  1
  S  S27  1  0.0008  0.7121  0.7503  1
  S  S28  1  0.0463  0.3352  0.5833  1
  S  S29  1  0.0470  0.6207  0.0825  1
  S  S30  1  0.3352  0.0445  0.0832  1
  S  S31  1  0.3782  0.6672  0.9174  1
  S  S32  1  0.3812  0.9547  0.4161  1
  S  S33  1  0.6691  0.3759  0.4170  1
  S  S34  1  0.7121  0.0002  0.2502  1
  S  S35  1  0.9573  0.3789  0.9170  1
  O  O36  1  0.0257  0.7946  0.8047  1
  O  O37  1  0.0260  0.7981  0.0880  1
  O  O38  1  0.0288  0.1622  0.3089  1
  O  O39  1  0.0288  0.1743  0.5871  1
  O  O40  1  0.1227  0.3637  0.6371  1
  O  O41  1  0.1232  0.5116  0.1369  1
  O  O42  1  0.1333  0.3632  0.9260  1
  O  O43  1  0.1521  0.4873  0.4227  1
  O  O44  1  0.1536  0.5353  0.0290  1
  O  O45  1  0.1536  0.3088  0.5289  1
  O  O46  1  0.1566  0.5354  0.7457  1
  O  O47  1  0.1599  0.8193  0.5909  1
  O  O48  1  0.1633  0.0240  0.8098  1
  O  O49  1  0.1648  0.8003  0.3078  1
  O  O50  1  0.1746  0.0245  0.0872  1
  O  O51  1  0.1805  0.3028  0.2390  1
  O  O52  1  0.1898  0.8375  0.1904  1
  O  O53  1  0.1954  0.9664  0.6918  1
  O  O54  1  0.1998  0.9720  0.4115  1
  O  O55  1  0.2022  0.8252  0.9129  1
  O  O56  1  0.2957  0.1856  0.7439  1
  O  O57  1  0.2986  0.5348  0.5254  1
  O  O58  1  0.3062  0.1548  0.0287  1
  O  O59  1  0.3094  0.5215  0.2423  1
  O  O60  1  0.3557  0.5075  0.9251  1
  O  O61  1  0.3598  0.1323  0.4214  1
  O  O62  1  0.3610  0.4966  0.6418  1
  O  O63  1  0.3614  0.1237  0.1361  1
  O  O64  1  0.4575  0.8453  0.4705  1
  O  O65  1  0.4661  0.6875  0.9711  1
  O  O66  1  0.4770  0.8327  0.7577  1
  O  O67  1  0.4846  0.6978  0.2585  1
  O  O68  1  0.4863  0.8702  0.3625  1
  O  O69  1  0.4883  0.6326  0.8638  1
  O  O70  1  0.4931  0.1462  0.9251  1
  O  O71  1  0.4942  0.8647  0.0759  1
  O  O72  1  0.4968  0.3611  0.1407  1
  O  O73  1  0.5006  0.1303  0.6415  1
  O  O74  1  0.5062  0.3594  0.4206  1
  O  O75  1  0.5133  0.6356  0.5726  1
  O  O76  1  0.5169  0.3138  0.7451  1
  O  O77  1  0.5222  0.1710  0.5235  1
  O  O78  1  0.5276  0.3051  0.0258  1
  O  O79  1  0.5328  0.1590  0.2430  1
  O  O80  1  0.6385  0.4869  0.3619  1
  O  O81  1  0.6396  0.8559  0.8594  1
  O  O82  1  0.6423  0.8531  0.5757  1
  O  O83  1  0.6442  0.5086  0.0735  1
  O  O84  1  0.6911  0.8424  0.2558  1
  O  O85  1  0.6916  0.8286  0.9750  1
  O  O86  1  0.6921  0.4598  0.4696  1
  O  O87  1  0.6970  0.4850  0.7614  1
  O  O88  1  0.7902  0.0308  0.3034  1
  O  O89  1  0.7995  0.1669  0.8085  1
  O  O90  1  0.8183  0.0275  0.5902  1
  O  O91  1  0.8204  0.1524  0.0900  1
  O  O92  1  0.8206  0.9722  0.1957  1
  O  O93  1  0.8265  0.1995  0.4097  1
  O  O94  1  0.8296  0.6922  0.4741  1
  O  O95  1  0.8298  0.4820  0.2570  1
  O  O96  1  0.8374  0.1953  0.6917  1
  O  O97  1  0.8392  0.6940  0.7577  1
  O  O98  1  0.8447  0.4607  0.9717  1
  O  O99  1  0.8483  0.9719  0.9117  1
  O  O100  1  0.8555  0.6415  0.3586  1
  O  O101  1  0.8653  0.4917  0.5764  1
  O  O102  1  0.8663  0.6374  0.0769  1
  O  O103  1  0.8753  0.4864  0.8641  1
  O  O104  1  0.9652  0.2007  0.1919  1
  O  O105  1  0.9672  0.8216  0.6967  1
  O  O106  1  0.9709  0.8453  0.4086  1
  O  O107  1  0.9753  0.2004  0.9137  1
]