# 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  0.083332  0.791963  0.346393  1
  W  W2  1  0.002135  0.751103  0.510730  1
  W  W3  1  0.083333  0.872909  0.510814  1
  W  W4  1  -0.000051  0.500892  0.500439  1
  W  W5  1  0.083333  0.627373  0.504838  1
  W  W6  1  0.164532  0.751103  0.510730  1
  W  W7  1  0.247733  0.873829  0.504719  1
  W  W8  1  0.000123  0.250274  0.498787  1
  W  W9  1  0.083333  0.375682  0.499283  1
  W  W10  1  0.166718  0.500892  0.500439  1
  W  W11  1  0.249448  0.625997  0.501024  1
  W  W12  1  0.332192  0.749930  0.500840  1
  W  W13  1  0.416131  0.874406  0.500289  1
  W  W14  1  0.000662  -0.000823  0.501285  1
  W  W15  1  0.083333  0.125055  0.499452  1
  W  W16  1  0.166544  0.250274  0.498787  1
  W  W17  1  0.249806  0.375488  0.498810  1
  W  W18  1  0.333090  0.500566  0.498802  1
  W  W19  1  0.416581  0.625067  0.498765  1
  W  W20  1  0.499634  0.749770  0.498698  1
  W  W21  1  0.583333  0.874561  0.499209  1
  W  W22  1  0.166004  -0.000823  0.501285  1
  W  W23  1  0.249540  0.124698  0.499342  1
  W  W24  1  0.333023  0.250029  0.498619  1
  W  W25  1  0.416499  0.375190  0.498243  1
  W  W26  1  0.499912  0.500126  0.497977  1
  W  W27  1  0.583333  0.625004  0.498003  1
  W  W28  1  0.667033  0.749770  0.498698  1
  W  W29  1  0.750536  0.874406  0.500289  1
  W  W30  1  0.332565  -0.000431  0.500616  1
  W  W31  1  0.416305  0.124614  0.499215  1
  W  W32  1  0.499847  0.249820  0.498501  1
  W  W33  1  0.583333  0.375029  0.498069  1
  W  W34  1  0.666754  0.500126  0.497977  1
  W  W35  1  0.750085  0.625067  0.498765  1
  W  W36  1  0.834475  0.749930  0.500841  1
  W  W37  1  0.918934  0.873829  0.504719  1
  W  W38  1  0.499682  -0.000572  0.499627  1
  W  W39  1  0.583333  0.124564  0.499024  1
  W  W40  1  0.666820  0.249820  0.498502  1
  W  W41  1  0.750168  0.375190  0.498243  1
  W  W42  1  0.833576  0.500566  0.498803  1
  W  W43  1  0.917219  0.625997  0.501024  1
  W  W44  1  0.666984  -0.000572  0.499627  1
  W  W45  1  0.750362  0.124614  0.499215  1
  W  W46  1  0.833644  0.250029  0.498619  1
  W  W47  1  0.916861  0.375488  0.498810  1
  W  W48  1  0.834101  -0.000431  0.500616  1
  W  W49  1  0.917127  0.124698  0.499343  1
  S  S50  1  0.164373  0.912763  0.393814  1
  S  S51  1  0.083333  0.544302  0.391699  1
  S  S52  1  0.163784  0.670421  0.393782  1
  S  S53  1  0.244815  0.791984  0.393644  1
  S  S54  1  0.330913  0.915388  0.391656  1
  S  S55  1  0.083333  0.292301  0.388254  1
  S  S56  1  0.166385  0.417885  0.388830  1
  S  S57  1  0.249143  0.543028  0.389312  1
  S  S58  1  0.332372  0.667128  0.389468  1
  S  S59  1  0.415188  0.791547  0.389123  1
  S  S60  1  0.499294  0.916100  0.389007  1
  S  S61  1  0.083333  0.040926  0.389981  1
  S  S62  1  0.166509  0.166524  0.388441  1
  S  S63  1  0.249723  0.292010  0.388041  1
  S  S64  1  0.332917  0.417207  0.387968  1
  S  S65  1  0.416216  0.541973  0.387668  1
  S  S66  1  0.499645  0.666756  0.387563  1
  S  S67  1  0.583334  0.791492  0.388127  1
  S  S68  1  0.667373  0.916100  0.389007  1
  S  S69  1  0.249137  0.040527  0.389696  1
  S  S70  1  0.332884  0.166212  0.388506  1
  S  S71  1  0.416402  0.291557  0.387921  1
  S  S72  1  0.499847  0.416699  0.387433  1
  S  S73  1  0.583334  0.541749  0.387182  1
  S  S74  1  0.667023  0.666756  0.387562  1
  S  S75  1  0.751478  0.791547  0.389124  1
  S  S76  1  0.835754  0.915388  0.391656  1
  S  S77  1  0.415875  0.040796  0.389242  1
  S  S78  1  0.499747  0.166068  0.388420  1
  S  S79  1  0.583333  0.291382  0.387880  1
  S  S80  1  0.666820  0.416699  0.387433  1
  S  S81  1  0.750451  0.541974  0.387669  1
  S  S82  1  0.834295  0.667128  0.389469  1
  S  S83  1  0.921851  0.791984  0.393645  1
  S  S84  1  0.002293  0.912763  0.393814  1
  S  S85  1  0.583333  0.040875  0.388909  1
  S  S86  1  0.666920  0.166068  0.388420  1
  S  S87  1  0.750264  0.291557  0.387921  1
  S  S88  1  0.833749  0.417207  0.387968  1
  S  S89  1  0.917523  0.543028  0.389312  1
  S  S90  1  0.002882  0.670421  0.393782  1
  S  S91  1  0.750791  0.040796  0.389242  1
  S  S92  1  0.833782  0.166212  0.388506  1
  S  S93  1  0.916943  0.292010  0.388041  1
  S  S94  1  0.000281  0.417885  0.388829  1
  S  S95  1  0.917530  0.040528  0.389696  1
  S  S96  1  0.000157  0.166524  0.388441  1
  S  S97  1  0.083333  0.791681  0.623327  1
  S  S98  1  0.166177  0.917660  0.616915  1
  S  S99  1  0.083333  0.541642  0.612099  1
  S  S100  1  0.168003  0.666623  0.616885  1
  S  S101  1  0.250853  0.790686  0.616738  1
  S  S102  1  0.333562  0.916508  0.611987  1
  S  S103  1  0.083333  0.292018  0.609533  1
  S  S104  1  0.166804  0.416932  0.610190  1
  S  S105  1  0.250500  0.542032  0.610821  1
  S  S106  1  0.333911  0.666462  0.610798  1
  S  S107  1  0.416768  0.791008  0.610594  1
  S  S108  1  0.500086  0.916103  0.610342  1
  S  S109  1  0.083333  0.042176  0.611236  1
  S  S110  1  0.166570  0.167031  0.609857  1
  S  S111  1  0.249897  0.291970  0.609293  1
  S  S112  1  0.333386  0.416973  0.609169  1
  S  S113  1  0.416881  0.541687  0.609251  1
  S  S114  1  0.500183  0.666444  0.609221  1
  S  S115  1  0.583333  0.791116  0.609404  1
  S  S116  1  0.666581  0.916103  0.610342  1
  S  S117  1  0.249515  0.041831  0.611091  1
  S  S118  1  0.333032  0.166734  0.609561  1
  S  S119  1  0.416527  0.291784  0.608914  1
  S  S120  1  0.500004  0.416786  0.608660  1
  S  S121  1  0.583333  0.541666  0.608623  1
  S  S122  1  0.666484  0.666444  0.609222  1
  S  S123  1  0.749899  0.791008  0.610594  1
  S  S124  1  0.833105  0.916508  0.611987  1
  S  S125  1  0.416509  0.041482  0.610429  1
  S  S126  1  0.499898  0.166517  0.609390  1
  S  S127  1  0.583333  0.291676  0.608803  1
  S  S128  1  0.666662  0.416786  0.608659  1
  S  S129  1  0.749786  0.541687  0.609251  1
  S  S130  1  0.832756  0.666462  0.610798  1
  S  S131  1  0.915814  0.790686  0.616739  1
  S  S132  1  0.000490  0.917660  0.616915  1
  S  S133  1  0.583333  0.041288  0.609908  1
  S  S134  1  0.666768  0.166516  0.609390  1
  S  S135  1  0.750139  0.291784  0.608914  1
  S  S136  1  0.833281  0.416973  0.609169  1
  S  S137  1  0.916167  0.542032  0.610821  1
  S  S138  1  -0.001336  0.666623  0.616886  1
  S  S139  1  0.750157  0.041482  0.610429  1
  S  S140  1  0.833634  0.166734  0.609561  1
  S  S141  1  0.916770  0.291970  0.609293  1
  S  S142  1  -0.000137  0.416932  0.610190  1
  S  S143  1  0.917151  0.041831  0.611091  1
  S  S144  1  0.000097  0.167031  0.609857  1
