data_[Na12Al6In6P12S6O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  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 [8.7156]
_cell_length_b [8.7278]
_cell_length_c [22.2377]
_cell_angle_alpha [90.4582]
_cell_angle_beta [90.0980]
_cell_angle_gamma [119.9289]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2AlInP2SO12]
_chemical_formula_sum '[Na12 Al6 In6 P12 S6 O72]'
_cell_volume [1465.9110]
_cell_formula_units_Z [6]
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  0.0079  0.6381  0.7501  1
  Na  Na1  1  0.3007  0.9735  0.9195  1
  Na  Na2  1  0.3110  0.6447  0.3351  1
  Na  Na3  1  0.3300  0.6393  0.8312  1
  Na  Na4  1  0.3346  0.2963  0.0870  1
  Na  Na5  1  0.6367  0.6397  0.2539  1
  Na  Na6  1  0.6464  0.3120  0.6637  1
  Na  Na7  1  0.6645  0.3080  0.1724  1
  Na  Na8  1  0.6717  0.9745  0.4196  1
  Na  Na9  1  0.9571  0.2953  0.5866  1
  Na  Na10  1  0.9770  0.9725  0.0014  1
  Na  Na11  1  0.9989  0.9724  0.4996  1
  Al  Al12  1  0.3307  0.6638  0.4821  1
  Al  Al13  1  0.3322  0.6756  0.6817  1
  Al  Al14  1  0.3472  0.6796  0.1884  1
  Al  Al15  1  0.6670  0.3340  0.3197  1
  Al  Al16  1  0.9963  0.0120  0.3490  1
  Al  Al17  1  0.9980  0.9939  0.6453  1
  In  In18  1  0.0074  0.0091  0.8449  1
  In  In19  1  0.3306  0.6632  0.9836  1
  In  In20  1  0.6640  0.3283  0.8097  1
  In  In21  1  0.6715  0.3435  0.0220  1
  In  In22  1  0.6729  0.3418  0.5162  1
  In  In23  1  0.9988  0.9981  0.1569  1
  P  P24  1  0.0121  0.3002  0.7407  1
  P  P25  1  0.0563  0.6799  0.5836  1
  P  P26  1  0.2914  0.9938  0.7431  1
  P  P27  1  0.3011  0.2988  0.2528  1
  P  P28  1  0.3334  0.9552  0.0872  1
  P  P29  1  0.3683  0.3345  0.9171  1
  P  P30  1  0.6211  0.9434  0.5824  1
  P  P31  1  0.6270  0.6721  0.0895  1
  P  P32  1  0.6697  0.6352  0.4139  1
  P  P33  1  0.6998  0.0086  0.2540  1
  P  P34  1  0.9643  0.6323  0.9129  1
  P  P35  1  0.9679  0.3371  0.4160  1
  S  S36  1  0.0008  0.6979  0.2548  1
  S  S37  1  0.0434  0.3790  0.0903  1
  S  S38  1  0.3299  0.3814  0.5838  1
  S  S39  1  0.3629  0.0384  0.4146  1
  S  S40  1  0.6715  0.0359  0.9168  1
  S  S41  1  0.6979  0.7128  0.7429  1
  O  O42  1  0.0257  0.2012  0.0924  1
  O  O43  1  0.0282  0.8201  0.3050  1
  O  O44  1  0.0345  0.8452  0.5904  1
  O  O45  1  0.0351  0.2292  0.8007  1
  O  O46  1  0.1335  0.4467  0.0323  1
  O  O47  1  0.1382  0.6460  0.6400  1
  O  O48  1  0.1441  0.4881  0.1422  1
  O  O49  1  0.1501  0.5051  0.4264  1
  O  O50  1  0.1556  0.6628  0.9153  1
  O  O51  1  0.1610  0.6832  0.2466  1
  O  O52  1  0.1668  0.2017  0.5871  1
  O  O53  1  0.1675  0.6970  0.5275  1
  O  O54  1  0.1681  0.1908  0.3018  1
  O  O55  1  0.1741  0.9871  0.0908  1
  O  O56  1  0.1771  0.4887  0.7348  1
  O  O57  1  0.1791  0.0099  0.6935  1
  O  O58  1  0.1837  0.1646  0.9144  1
  O  O59  1  0.1850  0.0117  0.4026  1
  O  O60  1  0.1918  0.9518  0.8046  1
  O  O61  1  0.2425  0.2003  0.1915  1
  O  O62  1  0.3054  0.4632  0.5288  1
  O  O63  1  0.3125  0.8687  0.0245  1
  O  O64  1  0.3161  0.8305  0.7353  1
  O  O65  1  0.3197  0.4864  0.2466  1
  O  O66  1  0.3388  0.8451  0.1397  1
  O  O67  1  0.3482  0.4865  0.6379  1
  O  O68  1  0.3519  0.5012  0.9181  1
  O  O69  1  0.3556  0.8635  0.4206  1
  O  O70  1  0.4270  0.1410  0.4717  1
  O  O71  1  0.4437  0.3035  0.9768  1
  O  O72  1  0.4725  0.1640  0.7452  1
  O  O73  1  0.4769  0.3472  0.8613  1
  O  O74  1  0.4878  0.3604  0.5806  1
  O  O75  1  0.4899  0.3281  0.2648  1
  O  O76  1  0.4900  0.1301  0.3652  1
  O  O77  1  0.5023  0.6562  0.4218  1
  O  O78  1  0.5056  0.1398  0.0880  1
  O  O79  1  0.5068  0.8484  0.6362  1
  O  O80  1  0.5074  0.8614  0.9179  1
  O  O81  1  0.5116  0.6523  0.1455  1
  O  O82  1  0.5160  0.8358  0.2459  1
  O  O83  1  0.5190  0.6853  0.7351  1
  O  O84  1  0.5364  0.8409  0.5226  1
  O  O85  1  0.5450  0.6841  0.0302  1
  O  O86  1  0.6354  0.4970  0.0906  1
  O  O87  1  0.6411  0.5128  0.3593  1
  O  O88  1  0.6438  0.1333  0.5801  1
  O  O89  1  0.6483  0.1182  0.8625  1
  O  O90  1  0.6752  0.1675  0.2678  1
  O  O91  1  0.6907  0.1366  0.9725  1
  O  O92  1  0.6918  0.5391  0.7442  1
  O  O93  1  0.7088  0.5660  0.4716  1
  O  O94  1  0.7636  0.8064  0.8011  1
  O  O95  1  0.7912  0.9641  0.3061  1
  O  O96  1  0.8099  0.0496  0.1966  1
  O  O97  1  0.8123  0.8347  0.0921  1
  O  O98  1  0.8128  0.9719  0.5887  1
  O  O99  1  0.8189  0.8089  0.6933  1
  O  O100  1  0.8278  0.0152  0.9132  1
  O  O101  1  0.8328  0.8246  0.4035  1
  O  O102  1  0.8431  0.5191  0.2647  1
  O  O103  1  0.8474  0.3263  0.7425  1
  O  O104  1  0.8542  0.2783  0.4748  1
  O  O105  1  0.8615  0.5413  0.9699  1
  O  O106  1  0.8632  0.3643  0.3660  1
  O  O107  1  0.8684  0.3659  0.0902  1
  O  O108  1  0.8701  0.5092  0.5808  1
  O  O109  1  0.8862  0.5319  0.8527  1
  O  O110  1  0.9516  0.7569  0.1987  1
  O  O111  1  0.9794  0.8171  0.9116  1
  O  O112  1  0.9856  0.1781  0.6862  1
  O  O113  1  0.9896  0.1735  0.4024  1
]