# generated using pymatgen
data_ScW48S95
_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   ScW48S95
_chemical_formula_sum   'Sc1 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
  Sc  Sc1  1  0.053006  0.809442  0.350644  1
  W  W2  1  0.003004  0.749387  0.511642  1
  W  W3  1  0.085058  0.873647  0.513327  1
  W  W4  1  0.000176  0.500452  0.500814  1
  W  W5  1  0.083348  0.626682  0.504759  1
  W  W6  1  0.163070  0.751528  0.508992  1
  W  W7  1  0.248267  0.874065  0.504755  1
  W  W8  1  0.000319  0.250326  0.500464  1
  W  W9  1  0.083595  0.375484  0.500480  1
  W  W10  1  0.166993  0.500444  0.500754  1
  W  W11  1  0.249497  0.625837  0.500617  1
  W  W12  1  0.332180  0.749814  0.500044  1
  W  W13  1  0.416602  0.874341  0.499439  1
  W  W14  1  0.001038  -0.000063  0.502298  1
  W  W15  1  0.083684  0.125198  0.501032  1
  W  W16  1  0.166922  0.250240  0.500314  1
  W  W17  1  0.250173  0.375236  0.499641  1
  W  W18  1  0.333303  0.500328  0.498753  1
  W  W19  1  0.416659  0.624860  0.497984  1
  W  W20  1  0.499705  0.749588  0.497459  1
  W  W21  1  0.583648  0.874404  0.497900  1
  W  W22  1  0.166340  0.999184  0.502418  1
  W  W23  1  0.249977  0.124814  0.500244  1
  W  W24  1  0.333502  0.249916  0.499339  1
  W  W25  1  0.416806  0.374946  0.498485  1
  W  W26  1  0.500047  0.499859  0.497587  1
  W  W27  1  0.583347  0.624731  0.496981  1
  W  W28  1  0.667015  0.749510  0.497150  1
  W  W29  1  0.750938  0.874210  0.498813  1
  W  W30  1  0.333165  0.999555  0.500652  1
  W  W31  1  0.416799  0.124529  0.499306  1
  W  W32  1  0.500160  0.249676  0.498672  1
  W  W33  1  0.583481  0.374816  0.498052  1
  W  W34  1  0.666767  0.499841  0.497533  1
  W  W35  1  0.750151  0.624763  0.497669  1
  W  W36  1  0.834294  0.749380  0.499477  1
  W  W37  1  0.918213  0.874249  0.503549  1
  W  W38  1  0.500121  0.999368  0.498965  1
  W  W39  1  0.583677  0.124502  0.498898  1
  W  W40  1  0.666995  0.249734  0.498802  1
  W  W41  1  0.750215  0.374987  0.498552  1
  W  W42  1  0.833513  0.500234  0.498649  1
  W  W43  1  0.917371  0.625687  0.500708  1
  W  W44  1  0.667309  0.999378  0.498859  1
  W  W45  1  0.750551  0.124664  0.499467  1
  W  W46  1  0.833694  0.250068  0.499631  1
  W  W47  1  0.916984  0.375314  0.499762  1
  W  W48  1  0.834449  0.999518  0.500263  1
  W  W49  1  0.917237  0.125001  0.500444  1
  S  S50  1  0.164445  0.912720  0.394240  1
  S  S51  1  0.083621  0.543658  0.391846  1
  S  S52  1  0.163763  0.670505  0.393855  1
  S  S53  1  0.244174  0.791845  0.393682  1
  S  S54  1  0.331162  0.915475  0.391386  1
  S  S55  1  0.083586  0.292067  0.389720  1
  S  S56  1  0.166607  0.417282  0.389536  1
  S  S57  1  0.249194  0.542616  0.389243  1
  S  S58  1  0.332193  0.666951  0.388729  1
  S  S59  1  0.415082  0.791470  0.388146  1
  S  S60  1  0.499576  0.916191  0.387979  1
  S  S61  1  0.083938  0.041469  0.391171  1
  S  S62  1  0.166718  0.166705  0.389768  1
  S  S63  1  0.249944  0.291745  0.389000  1
  S  S64  1  0.333075  0.416776  0.388208  1
  S  S65  1  0.416263  0.541553  0.387165  1
  S  S66  1  0.499602  0.666422  0.386498  1
  S  S67  1  0.583287  0.791334  0.386721  1
  S  S68  1  0.667661  0.916177  0.387809  1
  S  S69  1  0.249228  0.040680  0.390451  1
  S  S70  1  0.333139  0.166238  0.388947  1
  S  S71  1  0.416612  0.291343  0.388058  1
  S  S72  1  0.499971  0.416273  0.387180  1
  S  S73  1  0.583362  0.541255  0.386454  1
  S  S74  1  0.666998  0.666295  0.386301  1
  S  S75  1  0.751486  0.791200  0.387647  1
  S  S76  1  0.835788  0.915811  0.390206  1
  S  S77  1  0.416147  0.040926  0.388890  1
  S  S78  1  0.500085  0.166074  0.388228  1
  S  S79  1  0.583581  0.291146  0.387770  1
  S  S80  1  0.666974  0.416239  0.387189  1
  S  S81  1  0.750513  0.541374  0.387011  1
  S  S82  1  0.834573  0.666416  0.388368  1
  S  S83  1  0.922284  0.791285  0.390909  1
  S  S84  1  0.003004  0.914129  0.392620  1
  S  S85  1  0.583679  0.041059  0.388247  1
  S  S86  1  0.667243  0.166159  0.388351  1
  S  S87  1  0.750549  0.291383  0.388232  1
  S  S88  1  0.833986  0.416684  0.388223  1
  S  S89  1  0.917792  0.542485  0.389299  1
  S  S90  1  0.003345  0.669923  0.393345  1
  S  S91  1  0.751228  0.041132  0.388908  1
  S  S92  1  0.834091  0.166496  0.389190  1
  S  S93  1  0.917246  0.291817  0.389210  1
  S  S94  1  0.000550  0.417319  0.389576  1
  S  S95  1  0.918081  0.041281  0.390336  1
  S  S96  1  1.000541  0.166820  0.389928  1
  S  S97  1  0.083375  0.791460  0.624242  1
  S  S98  1  0.168518  0.918125  0.618493  1
  S  S99  1  0.083713  0.541228  0.612423  1
  S  S100  1  0.168177  0.666965  0.615675  1
  S  S101  1  0.250528  0.790242  0.615322  1
  S  S102  1  0.334522  0.916282  0.611735  1
  S  S103  1  0.083684  0.292046  0.611209  1
  S  S104  1  0.167274  0.416819  0.611118  1
  S  S105  1  0.250787  0.541958  0.610749  1
  S  S106  1  0.334180  0.666353  0.609996  1
  S  S107  1  0.417028  0.790863  0.609561  1
  S  S108  1  0.500682  0.915899  0.609387  1
  S  S109  1  0.083521  0.042243  0.612664  1
  S  S110  1  0.167197  0.167017  0.611365  1
  S  S111  1  0.250620  0.291885  0.610533  1
  S  S112  1  0.333916  0.416933  0.609633  1
  S  S113  1  0.417189  0.541659  0.608863  1
  S  S114  1  0.500339  0.666324  0.608189  1
  S  S115  1  0.583507  0.790908  0.608016  1
  S  S116  1  0.666974  0.915795  0.609074  1
  S  S117  1  0.250441  0.041905  0.611631  1
  S  S118  1  0.333825  0.166599  0.610259  1
  S  S119  1  0.417109  0.291685  0.609560  1
  S  S120  1  0.500298  0.416711  0.608787  1
  S  S121  1  0.583418  0.541601  0.608100  1
  S  S122  1  0.666481  0.666314  0.607961  1
  S  S123  1  0.749986  0.790622  0.609005  1
  S  S124  1  0.833100  0.916193  0.611084  1
  S  S125  1  0.417265  0.041307  0.610335  1
  S  S126  1  0.500378  0.166367  0.609621  1
  S  S127  1  0.583503  0.291597  0.609189  1
  S  S128  1  0.666620  0.416739  0.608786  1
  S  S129  1  0.749647  0.541639  0.608707  1
  S  S130  1  0.832490  0.666456  0.609824  1
  S  S131  1  0.915313  0.791287  0.614918  1
  S  S132  1  0.998944  0.917576  0.616729  1
  S  S133  1  0.583742  0.041040  0.609480  1
  S  S134  1  0.666845  0.166403  0.609743  1
  S  S135  1  0.749961  0.291811  0.609745  1
  S  S136  1  0.833096  0.416954  0.609670  1
  S  S137  1  0.915991  0.541656  0.610629  1
  S  S138  1  0.998907  0.664870  0.617306  1
  S  S139  1  0.750290  0.041216  0.610135  1
  S  S140  1  0.833413  0.166746  0.610572  1
  S  S141  1  0.916649  0.292023  0.610752  1
  S  S142  1  0.999963  0.416866  0.611197  1
  S  S143  1  0.917087  0.041885  0.611733  1
  S  S144  1  0.000177  0.167082  0.611477  1
