data_[Nb9Al3Si9S9O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  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 [8.7972]
_cell_length_b [8.8129]
_cell_length_c [22.6978]
_cell_angle_alpha [90.3994]
_cell_angle_beta [90.6072]
_cell_angle_gamma [119.8263]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3AlSi3(SO8)3]
_chemical_formula_sum '[Nb9 Al3 Si9 S9 O72]'
_cell_volume [1526.3981]
_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
[
  Nb  Nb0  1  0.0017  0.0052  0.1396  1
  Nb  Nb1  1  0.3214  0.6598  0.9741  1
  Nb  Nb2  1  0.3300  0.6772  0.4734  1
  Nb  Nb3  1  0.6558  0.3297  0.3109  1
  Nb  Nb4  1  0.6564  0.3108  0.0264  1
  Nb  Nb5  1  0.6591  0.3299  0.8059  1
  Nb  Nb6  1  0.6648  0.3486  0.5239  1
  Nb  Nb7  1  0.9842  0.9834  0.6457  1
  Nb  Nb8  1  0.9908  0.0125  0.8559  1
  Al  Al9  1  0.3163  0.6539  0.6959  1
  Al  Al10  1  0.3253  0.6746  0.1853  1
  Al  Al11  1  0.9950  0.9861  0.3580  1
  Si  Si12  1  0.0082  0.2969  0.7478  1
  Si  Si13  1  0.0574  0.3992  0.0872  1
  Si  Si14  1  0.0612  0.6663  0.5879  1
  Si  Si15  1  0.3342  0.9391  0.0880  1
  Si  Si16  1  0.3704  0.0545  0.4151  1
  Si  Si17  1  0.3845  0.3305  0.9158  1
  Si  Si18  1  0.6596  0.0453  0.9156  1
  Si  Si19  1  0.6743  0.6322  0.4154  1
  Si  Si20  1  0.6948  0.7117  0.7493  1
  S  S21  1  0.0082  0.7179  0.2510  1
  S  S22  1  0.2784  0.2916  0.2508  1
  S  S23  1  0.2830  0.9899  0.7486  1
  S  S24  1  0.3292  0.3835  0.5848  1
  S  S25  1  0.6100  0.6633  0.0868  1
  S  S26  1  0.6143  0.9527  0.5838  1
  S  S27  1  0.7122  0.9900  0.2514  1
  S  S28  1  0.9461  0.6188  0.9161  1
  S  S29  1  0.9500  0.3223  0.4148  1
  O  O30  1  0.0205  0.1929  0.0978  1
  O  O31  1  0.0321  0.1961  0.8061  1
  O  O32  1  0.0332  0.8297  0.3032  1
  O  O33  1  0.0336  0.8368  0.5940  1
  O  O34  1  0.1240  0.6334  0.9219  1
  O  O35  1  0.1270  0.4816  0.4238  1
  O  O36  1  0.1495  0.5044  0.1461  1
  O  O37  1  0.1603  0.9665  0.0981  1
  O  O38  1  0.1619  0.6458  0.6422  1
  O  O39  1  0.1641  0.6987  0.2430  1
  O  O40  1  0.1714  0.2082  0.3020  1
  O  O41  1  0.1716  0.6881  0.5265  1
  O  O42  1  0.1728  0.4715  0.0276  1
  O  O43  1  0.1753  0.4817  0.7406  1
  O  O44  1  0.1793  0.9640  0.8015  1
  O  O45  1  0.1794  0.2057  0.5906  1
  O  O46  1  0.1878  0.0377  0.3991  1
  O  O47  1  0.1971  0.1541  0.9053  1
  O  O48  1  0.2005  0.1759  0.1972  1
  O  O49  1  0.2013  0.0242  0.6959  1
  O  O50  1  0.2999  0.8260  0.0278  1
  O  O51  1  0.3066  0.4610  0.5302  1
  O  O52  1  0.3105  0.8424  0.7390  1
  O  O53  1  0.3105  0.4688  0.2413  1
  O  O54  1  0.3576  0.8620  0.4254  1
  O  O55  1  0.3581  0.4989  0.9277  1
  O  O56  1  0.3678  0.4936  0.6369  1
  O  O57  1  0.3716  0.8627  0.1459  1
  O  O58  1  0.4579  0.3022  0.2572  1
  O  O59  1  0.4580  0.1531  0.7538  1
  O  O60  1  0.4778  0.1733  0.4728  1
  O  O61  1  0.4832  0.3141  0.9749  1
  O  O62  1  0.4930  0.8545  0.9285  1
  O  O63  1  0.4931  0.3639  0.5760  1
  O  O64  1  0.4938  0.6326  0.4300  1
  O  O65  1  0.4968  0.1395  0.0776  1
  O  O66  1  0.5044  0.3644  0.8584  1
  O  O67  1  0.5064  0.1423  0.3580  1
  O  O68  1  0.5067  0.6391  0.1396  1
  O  O69  1  0.5116  0.8769  0.6354  1
  O  O70  1  0.5182  0.7047  0.7311  1
  O  O71  1  0.5370  0.8415  0.5289  1
  O  O72  1  0.5377  0.8353  0.2423  1
  O  O73  1  0.5422  0.7014  0.0329  1
  O  O74  1  0.6346  0.1406  0.8592  1
  O  O75  1  0.6398  0.1300  0.5731  1
  O  O76  1  0.6399  0.4945  0.3588  1
  O  O77  1  0.6410  0.5155  0.0788  1
  O  O78  1  0.6849  0.5234  0.7596  1
  O  O79  1  0.6957  0.1517  0.2590  1
  O  O80  1  0.6982  0.1669  0.9757  1
  O  O81  1  0.7041  0.5320  0.4727  1
  O  O82  1  0.7909  0.8245  0.0963  1
  O  O83  1  0.7928  0.9700  0.5886  1
  O  O84  1  0.8027  0.9720  0.3036  1
  O  O85  1  0.8049  0.8367  0.8057  1
  O  O86  1  0.8227  0.0225  0.1984  1
  O  O87  1  0.8289  0.3040  0.7600  1
  O  O88  1  0.8321  0.8010  0.6919  1
  O  O89  1  0.8337  0.0250  0.9092  1
  O  O90  1  0.8341  0.8170  0.4005  1
  O  O91  1  0.8441  0.2958  0.4678  1
  O  O92  1  0.8459  0.5438  0.9695  1
  O  O93  1  0.8503  0.5387  0.2596  1
  O  O94  1  0.8646  0.4946  0.5728  1
  O  O95  1  0.8647  0.3769  0.0747  1
  O  O96  1  0.8696  0.5089  0.8627  1
  O  O97  1  0.8721  0.3633  0.3624  1
  O  O98  1  0.9697  0.7924  0.1981  1
  O  O99  1  0.9702  0.1714  0.4026  1
  O  O100  1  0.9738  0.1621  0.6916  1
  O  O101  1  0.9743  0.7958  0.9079  1
]