data_[Na21Mg6Sc6P15S3O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  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 [9.0166]
_cell_length_b [9.0279]
_cell_length_c [22.3667]
_cell_angle_alpha [89.9353]
_cell_angle_beta [89.9341]
_cell_angle_gamma [60.0740]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Mg2Sc2P5SO24]
_chemical_formula_sum '[Na21 Mg6 Sc6 P15 S3 O72]'
_cell_volume [1577.9284]
_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  0.0002  0.6299  0.7466  1
  Na  Na1  1  0.0020  0.0062  0.9983  1
  Na  Na2  1  0.0193  0.6686  0.0836  1
  Na  Na3  1  0.0343  0.3063  0.5854  1
  Na  Na4  1  0.2993  0.6716  0.5818  1
  Na  Na5  1  0.3315  0.3179  0.1658  1
  Na  Na6  1  0.3326  0.9640  0.4166  1
  Na  Na7  1  0.3329  0.7008  0.9141  1
  Na  Na8  1  0.3402  0.3291  0.6667  1
  Na  Na9  1  0.3593  0.9973  0.7484  1
  Na  Na10  1  0.3659  0.6385  0.2512  1
  Na  Na11  1  0.6370  0.9946  0.2479  1
  Na  Na12  1  0.6657  0.6503  0.8321  1
  Na  Na13  1  0.6663  0.6678  0.3333  1
  Na  Na14  1  0.6711  0.2987  0.0813  1
  Na  Na15  1  0.7009  0.9649  0.9194  1
  Na  Na16  1  0.7013  0.3323  0.4145  1
  Na  Na17  1  0.9639  0.3334  0.9162  1
  Na  Na18  1  0.9641  0.7026  0.4174  1
  Na  Na19  1  0.9948  0.3677  0.2480  1
  Na  Na20  1  0.9949  0.9943  0.4978  1
  Mg  Mg21  1  0.0005  0.9997  0.3495  1
  Mg  Mg22  1  0.0033  0.0040  0.8501  1
  Mg  Mg23  1  0.6655  0.6764  0.4835  1
  Mg  Mg24  1  0.6671  0.6629  0.6833  1
  Mg  Mg25  1  0.6709  0.6706  0.1834  1
  Mg  Mg26  1  0.6723  0.6668  0.9831  1
  Sc  Sc27  1  0.0057  0.9948  0.6497  1
  Sc  Sc28  1  0.3321  0.3219  0.0170  1
  Sc  Sc29  1  0.3327  0.3383  0.8167  1
  Sc  Sc30  1  0.3328  0.3332  0.3168  1
  Sc  Sc31  1  0.3339  0.3270  0.5169  1
  Sc  Sc32  1  0.9997  0.0059  0.1502  1
  P  P33  1  0.0337  0.3334  0.4169  1
  P  P34  1  0.0363  0.6314  0.9171  1
  P  P35  1  0.2958  0.9969  0.2518  1
  P  P36  1  0.2989  0.7043  0.7513  1
  P  P37  1  0.3345  0.6299  0.4175  1
  P  P38  1  0.3345  0.0339  0.9150  1
  P  P39  1  0.3765  0.9588  0.5844  1
  P  P40  1  0.6291  0.3336  0.9179  1
  P  P41  1  0.6306  0.0371  0.4159  1
  P  P42  1  0.6663  0.9603  0.0837  1
  P  P43  1  0.7048  0.2976  0.2509  1
  P  P44  1  0.9583  0.3747  0.0834  1
  P  P45  1  0.9584  0.6682  0.5833  1
  P  P46  1  0.9953  0.2984  0.7511  1
  P  P47  1  0.9989  0.7066  0.2507  1
  S  S48  1  0.3744  0.6685  0.0830  1
  S  S49  1  0.6668  0.3754  0.5827  1
  S  S50  1  0.7072  0.0006  0.7511  1
  O  O51  1  0.0183  0.8104  0.9106  1
  O  O52  1  0.0190  0.1705  0.4118  1
  O  O53  1  0.0238  0.1849  0.6943  1
  O  O54  1  0.0305  0.7876  0.1941  1
  O  O55  1  0.1198  0.3628  0.3612  1
  O  O56  1  0.1225  0.5161  0.8614  1
  O  O57  1  0.1379  0.3619  0.0778  1
  O  O58  1  0.1453  0.5057  0.5789  1
  O  O59  1  0.1490  0.3050  0.4724  1
  O  O60  1  0.1519  0.5461  0.9727  1
  O  O61  1  0.1629  0.5247  0.2550  1
  O  O62  1  0.1659  0.3090  0.7539  1
  O  O63  1  0.1715  0.0186  0.9110  1
  O  O64  1  0.1717  0.8076  0.4123  1
  O  O65  1  0.1773  0.0294  0.1974  1
  O  O66  1  0.1825  0.7882  0.6948  1
  O  O67  1  0.1886  0.9833  0.5890  1
  O  O68  1  0.1974  0.8180  0.0878  1
  O  O69  1  0.2117  0.8150  0.8067  1
  O  O70  1  0.2165  0.9693  0.3085  1
  O  O71  1  0.3039  0.1543  0.9689  1
  O  O72  1  0.3074  0.5423  0.4731  1
  O  O73  1  0.3095  0.5262  0.7550  1
  O  O74  1  0.3137  0.1612  0.2552  1
  O  O75  1  0.3469  0.1446  0.5788  1
  O  O76  1  0.3559  0.5107  0.0790  1
  O  O77  1  0.3623  0.5162  0.3614  1
  O  O78  1  0.3654  0.1165  0.8587  1
  O  O79  1  0.4520  0.8489  0.5280  1
  O  O80  1  0.4539  0.6888  0.0285  1
  O  O81  1  0.4742  0.6921  0.7436  1
  O  O82  1  0.4755  0.8376  0.2438  1
  O  O83  1  0.4782  0.6431  0.1372  1
  O  O84  1  0.4786  0.8766  0.6412  1
  O  O85  1  0.4954  0.8558  0.9225  1
  O  O86  1  0.4977  0.6449  0.4227  1
  O  O87  1  0.5097  0.3621  0.8640  1
  O  O88  1  0.5103  0.3588  0.5779  1
  O  O89  1  0.5115  0.1477  0.0787  1
  O  O90  1  0.5188  0.1198  0.3593  1
  O  O91  1  0.5236  0.3138  0.2551  1
  O  O92  1  0.5313  0.1518  0.7548  1
  O  O93  1  0.5397  0.1568  0.4696  1
  O  O94  1  0.5461  0.3052  0.9746  1
  O  O95  1  0.6397  0.4836  0.6354  1
  O  O96  1  0.6428  0.8801  0.1407  1
  O  O97  1  0.6451  0.4962  0.9226  1
  O  O98  1  0.6456  0.8593  0.4217  1
  O  O99  1  0.6814  0.4786  0.2432  1
  O  O100  1  0.6898  0.8443  0.7452  1
  O  O101  1  0.6944  0.8524  0.0272  1
  O  O102  1  0.6945  0.4500  0.5277  1
  O  O103  1  0.7864  0.1839  0.1945  1
  O  O104  1  0.7899  0.0237  0.6977  1
  O  O105  1  0.8071  0.1709  0.9114  1
  O  O106  1  0.8095  0.0201  0.4113  1
  O  O107  1  0.8099  0.9758  0.8055  1
  O  O108  1  0.8159  0.2151  0.3063  1
  O  O109  1  0.8222  0.2026  0.5894  1
  O  O110  1  0.8325  0.9781  0.0881  1
  O  O111  1  0.8398  0.6844  0.2448  1
  O  O112  1  0.8436  0.4818  0.7444  1
  O  O113  1  0.8482  0.4543  0.0272  1
  O  O114  1  0.8553  0.4949  0.4227  1
  O  O115  1  0.8575  0.6876  0.5261  1
  O  O116  1  0.8583  0.6461  0.9220  1
  O  O117  1  0.8773  0.4828  0.1399  1
  O  O118  1  0.8794  0.6369  0.6395  1
  O  O119  1  0.9726  0.8168  0.3062  1
  O  O120  1  0.9755  0.2130  0.8072  1
  O  O121  1  0.9772  0.1932  0.0889  1
  O  O122  1  0.9862  0.8262  0.5889  1
]