# generated using pymatgen
data_MgW48S95
_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   MgW48S95
_chemical_formula_sum   'Mg1 W48 S95'
_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  0.083334  0.791854  0.345231  1
  W  W2  1  0.002171  0.751168  0.510424  1
  W  W3  1  0.083333  0.872870  0.510434  1
  W  W4  1  0.000006  0.501036  0.500416  1
  W  W5  1  0.083333  0.627439  0.504658  1
  W  W6  1  0.164495  0.751168  0.510424  1
  W  W7  1  0.247722  0.873831  0.504485  1
  W  W8  1  0.000145  0.250251  0.498810  1
  W  W9  1  0.083333  0.375734  0.499360  1
  W  W10  1  0.166661  0.501036  0.500416  1
  W  W11  1  0.249410  0.626109  0.500873  1
  W  W12  1  0.332137  0.749950  0.500669  1
  W  W13  1  0.416032  0.874376  0.500188  1
  W  W14  1  0.000701  -0.000903  0.501038  1
  W  W15  1  0.083333  0.124926  0.499286  1
  W  W16  1  0.166522  0.250251  0.498810  1
  W  W17  1  0.249787  0.375546  0.498942  1
  W  W18  1  0.333061  0.500665  0.498866  1
  W  W19  1  0.416499  0.625168  0.498679  1
  W  W20  1  0.499628  0.749784  0.498524  1
  W  W21  1  0.583333  0.874488  0.499097  1
  W  W22  1  0.165965  -0.000904  0.501038  1
  W  W23  1  0.249485  0.124620  0.499293  1
  W  W24  1  0.332993  0.249969  0.498821  1
  W  W25  1  0.416465  0.375223  0.498570  1
  W  W26  1  0.499902  0.500210  0.498203  1
  W  W27  1  0.583333  0.625053  0.497995  1
  W  W28  1  0.667039  0.749784  0.498524  1
  W  W29  1  0.750634  0.874376  0.500189  1
  W  W30  1  0.332506  -0.000547  0.500542  1
  W  W31  1  0.416255  0.124511  0.499406  1
  W  W32  1  0.499822  0.249774  0.498963  1
  W  W33  1  0.583333  0.375054  0.498535  1
  W  W34  1  0.666764  0.500210  0.498203  1
  W  W35  1  0.750168  0.625168  0.498680  1
  W  W36  1  0.834530  0.749950  0.500669  1
  W  W37  1  0.918944  0.873831  0.504485  1
  W  W38  1  0.499675  -0.000662  0.499693  1
  W  W39  1  0.583333  0.124447  0.499322  1
  W  W40  1  0.666844  0.249774  0.498963  1
  W  W41  1  0.750201  0.375223  0.498570  1
  W  W42  1  0.833605  0.500665  0.498866  1
  W  W43  1  0.917257  0.626109  0.500873  1
  W  W44  1  0.666992  -0.000662  0.499693  1
  W  W45  1  0.750412  0.124511  0.499406  1
  W  W46  1  0.833673  0.249969  0.498821  1
  W  W47  1  0.916880  0.375545  0.498942  1
  W  W48  1  0.834161  -0.000547  0.500542  1
  W  W49  1  0.917182  0.124620  0.499293  1
  S  S50  1  0.164387  0.912713  0.393487  1
  S  S51  1  0.083333  0.544385  0.391563  1
  S  S52  1  0.163736  0.670481  0.393520  1
  S  S53  1  0.244815  0.792003  0.393365  1
  S  S54  1  0.330889  0.915360  0.391453  1
  S  S55  1  0.083334  0.292336  0.388357  1
  S  S56  1  0.166390  0.417956  0.388966  1
  S  S57  1  0.249110  0.543100  0.389308  1
  S  S58  1  0.332314  0.667185  0.389268  1
  S  S59  1  0.415142  0.791561  0.388995  1
  S  S60  1  0.499253  0.916053  0.389011  1
  S  S61  1  0.083333  0.040830  0.389691  1
  S  S62  1  0.166503  0.166487  0.388423  1
  S  S63  1  0.249761  0.292029  0.388289  1
  S  S64  1  0.332960  0.417240  0.388227  1
  S  S65  1  0.416210  0.542015  0.387791  1
  S  S66  1  0.499618  0.666758  0.387498  1
  S  S67  1  0.583333  0.791475  0.387954  1
  S  S68  1  0.667414  0.916053  0.389011  1
  S  S69  1  0.249145  0.040455  0.389593  1
  S  S70  1  0.332912  0.166171  0.388679  1
  S  S71  1  0.416446  0.291553  0.388391  1
  S  S72  1  0.499859  0.416701  0.387929  1
  S  S73  1  0.583333  0.541731  0.387385  1
  S  S74  1  0.667048  0.666757  0.387499  1
  S  S75  1  0.751524  0.791560  0.388995  1
  S  S76  1  0.835778  0.915359  0.391453  1
  S  S77  1  0.415880  0.040739  0.389366  1
  S  S78  1  0.499757  0.166044  0.388876  1
  S  S79  1  0.583333  0.291366  0.388524  1
  S  S80  1  0.666808  0.416701  0.387929  1
  S  S81  1  0.750456  0.542014  0.387791  1
  S  S82  1  0.834353  0.667185  0.389268  1
  S  S83  1  0.921852  0.792003  0.393365  1
  S  S84  1  0.002280  0.912713  0.393487  1
  S  S85  1  0.583334  0.040834  0.389100  1
  S  S86  1  0.666910  0.166044  0.388876  1
  S  S87  1  0.750220  0.291553  0.388390  1
  S  S88  1  0.833707  0.417240  0.388227  1
  S  S89  1  0.917556  0.543100  0.389308  1
  S  S90  1  0.002931  0.670481  0.393520  1
  S  S91  1  0.750786  0.040738  0.389365  1
  S  S92  1  0.833755  0.166171  0.388679  1
  S  S93  1  0.916906  0.292029  0.388289  1
  S  S94  1  0.000276  0.417956  0.388966  1
  S  S95  1  0.917522  0.040455  0.389592  1
  S  S96  1  0.000163  0.166487  0.388423  1
  S  S97  1  0.083333  0.791734  0.623093  1
  S  S98  1  0.166103  0.917558  0.616688  1
  S  S99  1  0.083333  0.541849  0.612088  1
  S  S100  1  0.167923  0.666778  0.616714  1
  S  S101  1  0.250738  0.790727  0.616536  1
  S  S102  1  0.333441  0.916420  0.611915  1
  S  S103  1  0.083333  0.292027  0.609493  1
  S  S104  1  0.166749  0.417100  0.610175  1
  S  S105  1  0.250413  0.542218  0.610743  1
  S  S106  1  0.333801  0.666568  0.610719  1
  S  S107  1  0.416715  0.790978  0.610426  1
  S  S108  1  0.500036  0.915956  0.610235  1
  S  S109  1  0.083333  0.042025  0.611053  1
  S  S110  1  0.166484  0.166912  0.609728  1
  S  S111  1  0.249797  0.291973  0.609320  1
  S  S112  1  0.333300  0.417110  0.609274  1
  S  S113  1  0.416791  0.541892  0.609263  1
  S  S114  1  0.500136  0.666524  0.609085  1
  S  S115  1  0.583333  0.791069  0.609263  1
  S  S116  1  0.666630  0.915956  0.610235  1
  S  S117  1  0.249411  0.041686  0.610919  1
  S  S118  1  0.332896  0.166583  0.609617  1
  S  S119  1  0.416408  0.291770  0.609168  1
  S  S120  1  0.499939  0.416915  0.608908  1
  S  S121  1  0.583333  0.541820  0.608747  1
  S  S122  1  0.666531  0.666524  0.609085  1
  S  S123  1  0.749952  0.790978  0.610427  1
  S  S124  1  0.833225  0.916420  0.611914  1
  S  S125  1  0.416415  0.041278  0.610428  1
  S  S126  1  0.499833  0.166346  0.609600  1
  S  S127  1  0.583333  0.291660  0.609155  1
  S  S128  1  0.666727  0.416915  0.608908  1
  S  S129  1  0.749875  0.541892  0.609264  1
  S  S130  1  0.832865  0.666568  0.610719  1
  S  S131  1  0.915929  0.790727  0.616537  1
  S  S132  1  0.000563  0.917558  0.616688  1
  S  S133  1  0.583334  0.041083  0.610014  1
  S  S134  1  0.666834  0.166346  0.609600  1
  S  S135  1  0.750259  0.291770  0.609168  1
  S  S136  1  0.833367  0.417110  0.609274  1
  S  S137  1  0.916254  0.542218  0.610742  1
  S  S138  1  -0.001256  0.666778  0.616714  1
  S  S139  1  0.750252  0.041277  0.610428  1
  S  S140  1  0.833770  0.166583  0.609617  1
  S  S141  1  0.916870  0.291973  0.609320  1
  S  S142  1  -0.000082  0.417100  0.610175  1
  S  S143  1  0.917255  0.041686  0.610919  1
  S  S144  1  0.000183  0.166912  0.609729  1
