data_[Ta6Ti6Si9S9O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  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 [8.7819]
_cell_length_b [8.7993]
_cell_length_c [22.6542]
_cell_angle_alpha [89.6013]
_cell_angle_beta [89.6833]
_cell_angle_gamma [60.1894]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta2Ti2Si3(SO8)3]
_chemical_formula_sum '[Ta6 Ti6 Si9 S9 O72]'
_cell_volume [1518.9052]
_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
[
  Ta  Ta0  1  0.0102  0.9864  0.8602  1
  Ta  Ta1  1  0.3327  0.3291  0.6897  1
  Ta  Ta2  1  0.3420  0.3224  0.1934  1
  Ta  Ta3  1  0.6564  0.6634  0.0251  1
  Ta  Ta4  1  0.6759  0.6673  0.5201  1
  Ta  Ta5  1  0.9889  0.9917  0.3575  1
  Ti  Ti6  1  0.0194  0.9809  0.1477  1
  Ti  Ti7  1  0.3157  0.3347  0.9755  1
  Ti  Ti8  1  0.3515  0.3279  0.4703  1
  Ti  Ti9  1  0.6714  0.6594  0.3082  1
  Ti  Ti10  1  0.6822  0.6498  0.8144  1
  Ti  Ti11  1  0.9859  0.9867  0.6424  1
  Si  Si12  1  0.2920  0.7126  0.2516  1
  Si  Si13  1  0.3257  0.0519  0.0832  1
  Si  Si14  1  0.3909  0.6524  0.9162  1
  Si  Si15  1  0.6141  0.0486  0.5813  1
  Si  Si16  1  0.6726  0.3837  0.4150  1
  Si  Si17  1  0.7222  0.9886  0.2484  1
  Si  Si18  1  0.9514  0.3803  0.9179  1
  Si  Si19  1  0.9605  0.6535  0.4142  1
  Si  Si20  1  0.9930  0.7132  0.7507  1
  S  S21  1  0.0471  0.6207  0.0827  1
  S  S22  1  0.0479  0.3281  0.5833  1
  S  S23  1  0.2867  0.9955  0.7491  1
  S  S24  1  0.3313  0.6211  0.5830  1
  S  S25  1  0.3808  0.9537  0.4159  1
  S  S26  1  0.6213  0.3261  0.0832  1
  S  S27  1  0.6625  0.9537  0.9166  1
  S  S28  1  0.7154  0.2863  0.7490  1
  S  S29  1  0.9975  0.2855  0.2493  1
  O  O30  1  0.0261  0.8115  0.8060  1
  O  O31  1  0.0263  0.7964  0.0897  1
  O  O32  1  0.0273  0.1757  0.5961  1
  O  O33  1  0.0353  0.1771  0.3029  1
  O  O34  1  0.1245  0.5106  0.1354  1
  O  O35  1  0.1299  0.3625  0.6376  1
  O  O36  1  0.1447  0.3585  0.9260  1
  O  O37  1  0.1482  0.4879  0.4323  1
  O  O38  1  0.1543  0.3032  0.5317  1
  O  O39  1  0.1553  0.0303  0.0938  1
  O  O40  1  0.1561  0.5415  0.0293  1
  O  O41  1  0.1561  0.3088  0.2407  1
  O  O42  1  0.1639  0.8115  0.3075  1
  O  O43  1  0.1672  0.5226  0.7368  1
  O  O44  1  0.1726  0.0340  0.8029  1
  O  O45  1  0.1780  0.7987  0.5941  1
  O  O46  1  0.1957  0.8308  0.9065  1
  O  O47  1  0.1982  0.8355  0.1925  1
  O  O48  1  0.2023  0.9766  0.6965  1
  O  O49  1  0.2047  0.9734  0.4101  1
  O  O50  1  0.2968  0.5460  0.5314  1
  O  O51  1  0.3013  0.1612  0.7413  1
  O  O52  1  0.3020  0.5264  0.2358  1
  O  O53  1  0.3084  0.1731  0.0254  1
  O  O54  1  0.3575  0.1476  0.1396  1
  O  O55  1  0.3583  0.5084  0.6371  1
  O  O56  1  0.3602  0.1288  0.4266  1
  O  O57  1  0.3651  0.4884  0.9304  1
  O  O58  1  0.4612  0.8485  0.7583  1
  O  O59  1  0.4618  0.8416  0.4709  1
  O  O60  1  0.4744  0.6978  0.9737  1
  O  O61  1  0.4828  0.6905  0.2612  1
  O  O62  1  0.4888  0.6395  0.5774  1
  O  O63  1  0.4903  0.8786  0.3642  1
  O  O64  1  0.4964  0.1450  0.6410  1
  O  O65  1  0.5004  0.3593  0.4266  1
  O  O66  1  0.5040  0.8598  0.0721  1
  O  O67  1  0.5054  0.6405  0.8580  1
  O  O68  1  0.5064  0.3664  0.1365  1
  O  O69  1  0.5134  0.1296  0.9248  1
  O  O70  1  0.5185  0.1750  0.5262  1
  O  O71  1  0.5273  0.1669  0.2399  1
  O  O72  1  0.5343  0.3069  0.7401  1
  O  O73  1  0.5382  0.3077  0.0303  1
  O  O74  1  0.6345  0.5085  0.3588  1
  O  O75  1  0.6362  0.8746  0.8633  1
  O  O76  1  0.6369  0.4922  0.0766  1
  O  O77  1  0.6378  0.8544  0.5745  1
  O  O78  1  0.6900  0.4779  0.4757  1
  O  O79  1  0.6909  0.4631  0.7562  1
  O  O80  1  0.6937  0.8256  0.2613  1
  O  O81  1  0.7018  0.8414  0.9696  1
  O  O82  1  0.7896  0.1769  0.8020  1
  O  O83  1  0.7964  0.1794  0.0919  1
  O  O84  1  0.8032  0.0344  0.3069  1
  O  O85  1  0.8092  0.0290  0.5946  1
  O  O86  1  0.8200  0.6971  0.7610  1
  O  O87  1  0.8234  0.2063  0.6959  1
  O  O88  1  0.8237  0.9732  0.9074  1
  O  O89  1  0.8296  0.4762  0.9747  1
  O  O90  1  0.8325  0.6969  0.4742  1
  O  O91  1  0.8391  0.9746  0.1908  1
  O  O92  1  0.8451  0.4606  0.2556  1
  O  O93  1  0.8454  0.1927  0.4069  1
  O  O94  1  0.8606  0.6328  0.3591  1
  O  O95  1  0.8633  0.5032  0.8588  1
  O  O96  1  0.8695  0.6397  0.0737  1
  O  O97  1  0.8702  0.4893  0.5779  1
  O  O98  1  0.9689  0.1913  0.9023  1
  O  O99  1  0.9722  0.8379  0.6927  1
  O  O100  1  0.9722  0.2053  0.1963  1
  O  O101  1  0.9790  0.8296  0.4094  1
]