# generated using pymatgen
data_ScW47S96
_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   ScW47S96
_chemical_formula_sum   'Sc1 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
  Sc  Sc1  1  0.000000  0.749958  0.500000  1
  W  W2  1  0.085614  0.876555  0.500001  1
  W  W3  1  0.000000  0.498260  0.500000  1
  W  W4  1  0.083749  0.622411  0.500001  1
  W  W5  1  0.169302  0.750991  0.500001  1
  W  W6  1  0.251366  0.875899  0.500002  1
  W  W7  1  0.000000  0.249059  0.499999  1
  W  W8  1  0.083383  0.373739  0.500000  1
  W  W9  1  0.166520  0.498682  0.500000  1
  W  W10  1  0.249744  0.625167  0.500001  1
  W  W11  1  0.334239  0.750900  0.500002  1
  W  W12  1  0.417185  0.875820  0.500002  1
  W  W13  1  0.000000  -0.000413  0.500000  1
  W  W14  1  0.083539  0.124521  0.499999  1
  W  W15  1  0.166838  0.249359  0.499999  1
  W  W16  1  0.250092  0.374396  0.500000  1
  W  W17  1  0.333237  0.499965  0.500000  1
  W  W18  1  0.416672  0.625373  0.500001  1
  W  W19  1  0.500000  0.750652  0.500002  1
  W  W20  1  0.582815  0.875820  0.500001  1
  W  W21  1  0.167927  0.000404  0.500000  1
  W  W22  1  0.250524  0.125148  0.499999  1
  W  W23  1  0.333555  0.250001  0.499999  1
  W  W24  1  0.416681  0.375109  0.499999  1
  W  W25  1  0.500000  0.500227  0.500000  1
  W  W26  1  0.583328  0.625373  0.500001  1
  W  W27  1  0.665761  0.750900  0.500002  1
  W  W28  1  0.748634  0.875899  0.500001  1
  W  W29  1  0.334099  0.000698  0.500001  1
  W  W30  1  0.416920  0.125491  0.499999  1
  W  W31  1  0.500000  0.250299  0.499999  1
  W  W32  1  0.583319  0.375109  0.499999  1
  W  W33  1  0.666763  0.499965  0.500000  1
  W  W34  1  0.750256  0.625167  0.500001  1
  W  W35  1  0.830698  0.750991  0.500001  1
  W  W36  1  0.914386  0.876555  0.500001  1
  W  W37  1  0.500000  0.000736  0.500000  1
  W  W38  1  0.583080  0.125491  0.499999  1
  W  W39  1  0.666445  0.250001  0.499999  1
  W  W40  1  0.749908  0.374396  0.499999  1
  W  W41  1  0.833480  0.498682  0.500000  1
  W  W42  1  0.916251  0.622411  0.500001  1
  W  W43  1  0.665901  0.000698  0.500000  1
  W  W44  1  0.749476  0.125148  0.499999  1
  W  W45  1  0.833162  0.249359  0.500000  1
  W  W46  1  0.916617  0.373739  0.500000  1
  W  W47  1  0.832073  0.000404  0.500000  1
  W  W48  1  0.916461  0.124521  0.499999  1
  S  S49  1  0.087727  0.793902  0.387427  1
  S  S50  1  0.168279  0.917644  0.388789  1
  S  S51  1  0.083453  0.539780  0.388904  1
  S  S52  1  0.166167  0.666921  0.390303  1
  S  S53  1  0.251667  0.792572  0.388843  1
  S  S54  1  0.334197  0.917490  0.389049  1
  S  S55  1  0.083372  0.290639  0.389215  1
  S  S56  1  0.166670  0.415628  0.389229  1
  S  S57  1  0.249729  0.541570  0.389561  1
  S  S58  1  0.333241  0.667052  0.389524  1
  S  S59  1  0.417129  0.792412  0.389132  1
  S  S60  1  0.500000  0.917504  0.389058  1
  S  S61  1  0.083568  0.041245  0.389430  1
  S  S62  1  0.166839  0.166190  0.389244  1
  S  S63  1  0.250097  0.291232  0.389237  1
  S  S64  1  0.333252  0.416632  0.389363  1
  S  S65  1  0.416550  0.541927  0.389465  1
  S  S66  1  0.500000  0.667088  0.389388  1
  S  S67  1  0.582872  0.792412  0.389133  1
  S  S68  1  0.665803  0.917490  0.389050  1
  S  S69  1  0.250773  0.042086  0.389089  1
  S  S70  1  0.333618  0.166886  0.389149  1
  S  S71  1  0.416714  0.291879  0.389238  1
  S  S72  1  0.500000  0.416901  0.389340  1
  S  S73  1  0.583450  0.541927  0.389465  1
  S  S74  1  0.666759  0.667052  0.389525  1
  S  S75  1  0.748333  0.792572  0.388843  1
  S  S76  1  0.831721  0.917644  0.388789  1
  S  S77  1  0.417003  0.042347  0.389057  1
  S  S78  1  0.500000  0.167149  0.389122  1
  S  S79  1  0.583286  0.291879  0.389239  1
  S  S80  1  0.666748  0.416632  0.389363  1
  S  S81  1  0.750271  0.541570  0.389560  1
  S  S82  1  0.833833  0.666921  0.390303  1
  S  S83  1  0.912273  0.793902  0.387427  1
  S  S84  1  -0.000000  0.916099  0.390246  1
  S  S85  1  0.582998  0.042347  0.389057  1
  S  S86  1  0.666382  0.166886  0.389149  1
  S  S87  1  0.749903  0.291232  0.389237  1
  S  S88  1  0.833330  0.415628  0.389229  1
  S  S89  1  0.916547  0.539780  0.388904  1
  S  S90  1  0.000000  0.662121  0.387479  1
  S  S91  1  0.749227  0.042086  0.389089  1
  S  S92  1  0.833160  0.166190  0.389244  1
  S  S93  1  0.916628  0.290639  0.389215  1
  S  S94  1  0.000000  0.415225  0.389192  1
  S  S95  1  0.916432  0.041245  0.389430  1
  S  S96  1  0.000000  0.165847  0.389310  1
  S  S97  1  0.087727  0.793902  0.612572  1
  S  S98  1  0.168279  0.917644  0.611210  1
  S  S99  1  0.083453  0.539780  0.611096  1
  S  S100  1  0.166167  0.666921  0.609696  1
  S  S101  1  0.251667  0.792572  0.611155  1
  S  S102  1  0.334197  0.917490  0.610949  1
  S  S103  1  0.083372  0.290639  0.610785  1
  S  S104  1  0.166670  0.415628  0.610771  1
  S  S105  1  0.249729  0.541570  0.610439  1
  S  S106  1  0.333241  0.667053  0.610474  1
  S  S107  1  0.417128  0.792412  0.610866  1
  S  S108  1  0.500000  0.917504  0.610940  1
  S  S109  1  0.083568  0.041245  0.610571  1
  S  S110  1  0.166840  0.166190  0.610757  1
  S  S111  1  0.250097  0.291232  0.610763  1
  S  S112  1  0.333252  0.416632  0.610638  1
  S  S113  1  0.416550  0.541926  0.610536  1
  S  S114  1  0.500000  0.667088  0.610611  1
  S  S115  1  0.582872  0.792412  0.610866  1
  S  S116  1  0.665803  0.917490  0.610949  1
  S  S117  1  0.250773  0.042085  0.610911  1
  S  S118  1  0.333618  0.166886  0.610852  1
  S  S119  1  0.416714  0.291879  0.610762  1
  S  S120  1  0.500000  0.416901  0.610660  1
  S  S121  1  0.583450  0.541926  0.610536  1
  S  S122  1  0.666759  0.667053  0.610474  1
  S  S123  1  0.748333  0.792572  0.611155  1
  S  S124  1  0.831721  0.917644  0.611210  1
  S  S125  1  0.417002  0.042347  0.610943  1
  S  S126  1  0.500000  0.167149  0.610879  1
  S  S127  1  0.583286  0.291879  0.610762  1
  S  S128  1  0.666748  0.416632  0.610638  1
  S  S129  1  0.750271  0.541570  0.610439  1
  S  S130  1  0.833833  0.666921  0.609696  1
  S  S131  1  0.912273  0.793902  0.612573  1
  S  S132  1  -0.000000  0.916099  0.609754  1
  S  S133  1  0.582997  0.042347  0.610943  1
  S  S134  1  0.666382  0.166886  0.610852  1
  S  S135  1  0.749903  0.291232  0.610764  1
  S  S136  1  0.833330  0.415628  0.610771  1
  S  S137  1  0.916547  0.539780  0.611096  1
  S  S138  1  -0.000000  0.662121  0.612521  1
  S  S139  1  0.749227  0.042085  0.610911  1
  S  S140  1  0.833160  0.166190  0.610757  1
  S  S141  1  0.916628  0.290639  0.610785  1
  S  S142  1  0.000000  0.415225  0.610809  1
  S  S143  1  0.916432  0.041245  0.610571  1
  S  S144  1  -0.000000  0.165847  0.610690  1
