# generated using pymatgen
data_MgW47S96
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.14455100
_cell_length_b   22.10622300
_cell_length_c   14.20054100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW47S96
_chemical_formula_sum   'Mg1 W47 S96'
_cell_volume   6009.86369232
_cell_formula_units_Z   1
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
  Mg  Mg1  1  0.000000  0.749974  0.500000  1
  W  W2  1  0.086682  0.877134  0.499998  1
  W  W3  1  -0.000000  0.497540  0.499997  1
  W  W4  1  0.083667  0.621239  0.499999  1
  W  W5  1  0.170307  0.751580  0.499999  1
  W  W6  1  0.251947  0.876238  0.499998  1
  W  W7  1  -0.000000  0.248876  0.499997  1
  W  W8  1  0.083425  0.373417  0.499996  1
  W  W9  1  0.166672  0.498255  0.499997  1
  W  W10  1  0.249608  0.625189  0.499998  1
  W  W11  1  0.334600  0.750959  0.499998  1
  W  W12  1  0.417344  0.875968  0.499998  1
  W  W13  1  0.000000  -0.000516  0.499997  1
  W  W14  1  0.083578  0.124448  0.499998  1
  W  W15  1  0.166913  0.249247  0.499997  1
  W  W16  1  0.250172  0.374235  0.499996  1
  W  W17  1  0.333211  0.499953  0.499997  1
  W  W18  1  0.416647  0.625391  0.499998  1
  W  W19  1  0.500000  0.750703  0.499999  1
  W  W20  1  0.582656  0.875968  0.499998  1
  W  W21  1  0.168227  0.000691  0.499997  1
  W  W22  1  0.250686  0.125273  0.499996  1
  W  W23  1  0.333618  0.250039  0.499996  1
  W  W24  1  0.416686  0.375151  0.499997  1
  W  W25  1  0.500000  0.500256  0.499998  1
  W  W26  1  0.583353  0.625391  0.499999  1
  W  W27  1  0.665400  0.750959  0.499999  1
  W  W28  1  0.748054  0.876238  0.499999  1
  W  W29  1  0.334284  0.000922  0.499997  1
  W  W30  1  0.416978  0.125637  0.499996  1
  W  W31  1  0.500000  0.250413  0.499997  1
  W  W32  1  0.583314  0.375151  0.499998  1
  W  W33  1  0.666789  0.499953  0.499998  1
  W  W34  1  0.750392  0.625189  0.499999  1
  W  W35  1  0.829693  0.751580  0.499999  1
  W  W36  1  0.913318  0.877134  0.499999  1
  W  W37  1  0.500000  0.000910  0.499997  1
  W  W38  1  0.583022  0.125637  0.499998  1
  W  W39  1  0.666382  0.250039  0.499998  1
  W  W40  1  0.749828  0.374235  0.499998  1
  W  W41  1  0.833328  0.498255  0.499998  1
  W  W42  1  0.916333  0.621240  0.499999  1
  W  W43  1  0.665716  0.000922  0.499998  1
  W  W44  1  0.749314  0.125273  0.499998  1
  W  W45  1  0.833088  0.249247  0.499997  1
  W  W46  1  0.916575  0.373417  0.499997  1
  W  W47  1  0.831773  0.000691  0.499998  1
  W  W48  1  0.916422  0.124448  0.499997  1
  S  S49  1  0.088737  0.794453  0.389038  1
  S  S50  1  0.169030  0.918193  0.388630  1
  S  S51  1  0.083603  0.538833  0.388771  1
  S  S52  1  0.165729  0.667118  0.390628  1
  S  S53  1  0.252518  0.792893  0.388708  1
  S  S54  1  0.334572  0.917771  0.388959  1
  S  S55  1  0.083404  0.290400  0.389187  1
  S  S56  1  0.166757  0.415298  0.389179  1
  S  S57  1  0.249721  0.541537  0.389548  1
  S  S58  1  0.333205  0.667026  0.389512  1
  S  S59  1  0.417310  0.792515  0.389060  1
  S  S60  1  0.500000  0.917684  0.388986  1
  S  S61  1  0.083577  0.041224  0.389405  1
  S  S62  1  0.166892  0.166137  0.389237  1
  S  S63  1  0.250151  0.291142  0.389206  1
  S  S64  1  0.333256  0.416623  0.389360  1
  S  S65  1  0.416530  0.541934  0.389487  1
  S  S66  1  0.500000  0.667095  0.389412  1
  S  S67  1  0.582690  0.792515  0.389059  1
  S  S68  1  0.665428  0.917771  0.388958  1
  S  S69  1  0.250989  0.042310  0.389014  1
  S  S70  1  0.333722  0.166992  0.389105  1
  S  S71  1  0.416731  0.291962  0.389213  1
  S  S72  1  0.500000  0.416943  0.389345  1
  S  S73  1  0.583469  0.541934  0.389487  1
  S  S74  1  0.666794  0.667026  0.389512  1
  S  S75  1  0.747482  0.792893  0.388707  1
  S  S76  1  0.830970  0.918193  0.388630  1
  S  S77  1  0.417094  0.042543  0.389004  1
  S  S78  1  0.500000  0.167303  0.389105  1
  S  S79  1  0.583268  0.291962  0.389212  1
  S  S80  1  0.666744  0.416624  0.389359  1
  S  S81  1  0.750279  0.541537  0.389547  1
  S  S82  1  0.834271  0.667118  0.390628  1
  S  S83  1  0.911263  0.794453  0.389038  1
  S  S84  1  0.000000  0.915732  0.390535  1
  S  S85  1  0.582906  0.042543  0.389004  1
  S  S86  1  0.666276  0.166993  0.389107  1
  S  S87  1  0.749849  0.291142  0.389205  1
  S  S88  1  0.833243  0.415298  0.389178  1
  S  S89  1  0.916397  0.538833  0.388770  1
  S  S90  1  0.000000  0.660985  0.389129  1
  S  S91  1  0.749011  0.042310  0.389013  1
  S  S92  1  0.833108  0.166137  0.389237  1
  S  S93  1  0.916597  0.290400  0.389186  1
  S  S94  1  0.000000  0.414699  0.389083  1
  S  S95  1  0.916423  0.041224  0.389405  1
  S  S96  1  0.000000  0.165723  0.389321  1
  S  S97  1  0.088737  0.794453  0.610963  1
  S  S98  1  0.169030  0.918193  0.611372  1
  S  S99  1  0.083603  0.538832  0.611231  1
  S  S100  1  0.165728  0.667118  0.609374  1
  S  S101  1  0.252518  0.792893  0.611294  1
  S  S102  1  0.334572  0.917771  0.611044  1
  S  S103  1  0.083403  0.290400  0.610817  1
  S  S104  1  0.166757  0.415298  0.610825  1
  S  S105  1  0.249721  0.541537  0.610455  1
  S  S106  1  0.333206  0.667026  0.610490  1
  S  S107  1  0.417310  0.792515  0.610942  1
  S  S108  1  0.500000  0.917684  0.611017  1
  S  S109  1  0.083577  0.041224  0.610598  1
  S  S110  1  0.166892  0.166137  0.610767  1
  S  S111  1  0.250152  0.291142  0.610799  1
  S  S112  1  0.333256  0.416624  0.610644  1
  S  S113  1  0.416531  0.541934  0.610515  1
  S  S114  1  0.500000  0.667095  0.610590  1
  S  S115  1  0.582690  0.792515  0.610942  1
  S  S116  1  0.665428  0.917771  0.611043  1
  S  S117  1  0.250989  0.042308  0.610988  1
  S  S118  1  0.333724  0.166993  0.610896  1
  S  S119  1  0.416732  0.291962  0.610791  1
  S  S120  1  0.500000  0.416943  0.610658  1
  S  S121  1  0.583470  0.541934  0.610515  1
  S  S122  1  0.666794  0.667026  0.610490  1
  S  S123  1  0.747482  0.792893  0.611294  1
  S  S124  1  0.830970  0.918193  0.611372  1
  S  S125  1  0.417094  0.042543  0.610999  1
  S  S126  1  0.500000  0.167303  0.610898  1
  S  S127  1  0.583269  0.291962  0.610790  1
  S  S128  1  0.666744  0.416624  0.610643  1
  S  S129  1  0.750279  0.541537  0.610455  1
  S  S130  1  0.834271  0.667118  0.609373  1
  S  S131  1  0.911263  0.794453  0.610962  1
  S  S132  1  -0.000000  0.915732  0.609467  1
  S  S133  1  0.582906  0.042543  0.610999  1
  S  S134  1  0.666276  0.166993  0.610896  1
  S  S135  1  0.749849  0.291142  0.610797  1
  S  S136  1  0.833243  0.415298  0.610824  1
  S  S137  1  0.916397  0.538832  0.611231  1
  S  S138  1  -0.000000  0.660986  0.610872  1
  S  S139  1  0.749010  0.042308  0.610987  1
  S  S140  1  0.833108  0.166137  0.610766  1
  S  S141  1  0.916597  0.290400  0.610817  1
  S  S142  1  -0.000000  0.414699  0.610920  1
  S  S143  1  0.916423  0.041224  0.610598  1
  S  S144  1  -0.000000  0.165723  0.610682  1
