# generated using pymatgen
data_ZrW48S95
_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   ZrW48S95
_chemical_formula_sum   'Zr1 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
  Zr  Zr1  1  0.055980  0.805409  0.360486  1
  W  W2  1  0.001654  0.748250  0.514110  1
  W  W3  1  0.086142  0.874501  0.514494  1
  W  W4  1  0.000046  0.500450  0.501084  1
  W  W5  1  0.082737  0.626621  0.505824  1
  W  W6  1  0.162187  0.752322  0.510118  1
  W  W7  1  0.248424  0.874628  0.505796  1
  W  W8  1  0.000408  0.250247  0.500059  1
  W  W9  1  0.083427  0.375478  0.500291  1
  W  W10  1  0.166949  0.500552  0.500799  1
  W  W11  1  0.248979  0.626174  0.500988  1
  W  W12  1  0.331891  0.750255  0.500540  1
  W  W13  1  0.416836  0.874374  0.499664  1
  W  W14  1  0.001422  0.999638  0.502210  1
  W  W15  1  0.083792  0.124800  0.500824  1
  W  W16  1  0.166940  0.250056  0.500014  1
  W  W17  1  0.249946  0.375435  0.499258  1
  W  W18  1  0.332888  0.500745  0.498433  1
  W  W19  1  0.416443  0.625205  0.497895  1
  W  W20  1  0.499539  0.749869  0.497459  1
  W  W21  1  0.583691  0.874332  0.497748  1
  W  W22  1  0.166413  0.999151  0.502990  1
  W  W23  1  0.249887  0.124910  0.500142  1
  W  W24  1  0.333362  0.249876  0.498816  1
  W  W25  1  0.416760  0.375102  0.497780  1
  W  W26  1  0.499878  0.500225  0.497042  1
  W  W27  1  0.583021  0.624995  0.496818  1
  W  W28  1  0.666987  0.749607  0.497290  1
  W  W29  1  0.751290  0.874122  0.498744  1
  W  W30  1  0.333396  0.999623  0.500903  1
  W  W31  1  0.416971  0.124379  0.498875  1
  W  W32  1  0.500197  0.249761  0.497842  1
  W  W33  1  0.583360  0.374934  0.497229  1
  W  W34  1  0.666808  0.500041  0.497115  1
  W  W35  1  0.750165  0.624947  0.497958  1
  W  W36  1  0.834046  0.749153  0.500550  1
  W  W37  1  0.917655  0.874378  0.503751  1
  W  W38  1  0.500272  0.999381  0.498688  1
  W  W39  1  0.583837  0.124258  0.498143  1
  W  W40  1  0.667298  0.249576  0.497920  1
  W  W41  1  0.750365  0.375083  0.497913  1
  W  W42  1  0.833220  0.500315  0.498597  1
  W  W43  1  0.917120  0.625811  0.501678  1
  W  W44  1  0.667610  0.999172  0.498307  1
  W  W45  1  0.750924  0.124517  0.498641  1
  W  W46  1  0.833871  0.249764  0.498934  1
  W  W47  1  0.917165  0.375243  0.499458  1
  W  W48  1  0.834839  0.999100  0.499721  1
  W  W49  1  0.917548  0.124573  0.499827  1
  S  S50  1  0.165054  0.912943  0.394534  1
  S  S51  1  0.083436  0.543925  0.392391  1
  S  S52  1  0.162787  0.671151  0.394697  1
  S  S53  1  0.243608  0.792448  0.394520  1
  S  S54  1  0.331269  0.915470  0.391918  1
  S  S55  1  0.083701  0.291992  0.389607  1
  S  S56  1  0.166245  0.417491  0.389457  1
  S  S57  1  0.248700  0.543267  0.389248  1
  S  S58  1  0.331626  0.667465  0.389129  1
  S  S59  1  0.414672  0.791625  0.388297  1
  S  S60  1  0.499629  0.916153  0.387919  1
  S  S61  1  0.084265  0.040988  0.391044  1
  S  S62  1  0.166604  0.166414  0.389596  1
  S  S63  1  0.249715  0.291875  0.388875  1
  S  S64  1  0.332828  0.417125  0.388082  1
  S  S65  1  0.415802  0.542053  0.387057  1
  S  S66  1  0.499317  0.666878  0.386461  1
  S  S67  1  0.583350  0.791310  0.386685  1
  S  S68  1  0.667856  0.915779  0.387603  1
  S  S69  1  0.249226  0.040572  0.390843  1
  S  S70  1  0.333118  0.166012  0.388830  1
  S  S71  1  0.416334  0.291368  0.387720  1
  S  S72  1  0.499822  0.416715  0.386801  1
  S  S73  1  0.583400  0.541641  0.386285  1
  S  S74  1  0.666972  0.666471  0.386511  1
  S  S75  1  0.751812  0.790981  0.387964  1
  S  S76  1  0.835869  0.915527  0.389650  1
  S  S77  1  0.416071  0.040667  0.388755  1
  S  S78  1  0.500127  0.165987  0.387878  1
  S  S79  1  0.583815  0.291123  0.387323  1
  S  S80  1  0.667016  0.416470  0.386897  1
  S  S81  1  0.750599  0.541850  0.386974  1
  S  S82  1  0.834683  0.666546  0.388965  1
  S  S83  1  0.921977  0.791225  0.390536  1
  S  S84  1  0.003334  0.913096  0.391250  1
  S  S85  1  0.583934  0.040668  0.387817  1
  S  S86  1  0.667439  0.165831  0.387788  1
  S  S87  1  0.750877  0.291448  0.387811  1
  S  S88  1  0.834309  0.416867  0.388094  1
  S  S89  1  0.917668  0.542815  0.389855  1
  S  S90  1  0.003116  0.669992  0.393971  1
  S  S91  1  0.751657  0.040819  0.388376  1
  S  S92  1  0.834606  0.166107  0.388546  1
  S  S93  1  0.917424  0.291706  0.388930  1
  S  S94  1  0.000547  0.417612  0.389535  1
  S  S95  1  0.918656  0.040635  0.389856  1
  S  S96  1  0.000837  0.166575  0.389677  1
  S  S97  1  0.082743  0.791794  0.625790  1
  S  S98  1  0.169760  0.918645  0.620116  1
  S  S99  1  0.083729  0.540941  0.612816  1
  S  S100  1  0.167669  0.667082  0.616315  1
  S  S101  1  0.250477  0.790659  0.616132  1
  S  S102  1  0.335144  0.916477  0.612288  1
  S  S103  1  0.083746  0.291869  0.610715  1
  S  S104  1  0.167075  0.416812  0.610803  1
  S  S105  1  0.250525  0.542287  0.610767  1
  S  S106  1  0.333956  0.666599  0.610067  1
  S  S107  1  0.416932  0.791018  0.609876  1
  S  S108  1  0.500985  0.916048  0.609284  1
  S  S109  1  0.083384  0.042021  0.612977  1
  S  S110  1  0.167031  0.166844  0.611174  1
  S  S111  1  0.250547  0.292005  0.609846  1
  S  S112  1  0.333886  0.417130  0.608796  1
  S  S113  1  0.416895  0.541913  0.608344  1
  S  S114  1  0.500118  0.666642  0.608067  1
  S  S115  1  0.583491  0.790993  0.608040  1
  S  S116  1  0.667127  0.915712  0.608731  1
  S  S117  1  0.250650  0.042175  0.611781  1
  S  S118  1  0.334025  0.166566  0.609661  1
  S  S119  1  0.417029  0.291731  0.608484  1
  S  S120  1  0.500232  0.416996  0.607745  1
  S  S121  1  0.583366  0.541750  0.607476  1
  S  S122  1  0.666156  0.666407  0.607954  1
  S  S123  1  0.749753  0.790723  0.609486  1
  S  S124  1  0.833046  0.916289  0.611257  1
  S  S125  1  0.417534  0.041336  0.610161  1
  S  S126  1  0.500627  0.166448  0.608582  1
  S  S127  1  0.583763  0.291551  0.607909  1
  S  S128  1  0.666526  0.416749  0.607790  1
  S  S129  1  0.749459  0.541757  0.608646  1
  S  S130  1  0.832205  0.666426  0.610949  1
  S  S131  1  0.914290  0.792259  0.616094  1
  S  S132  1  0.998164  0.917390  0.616740  1
  S  S133  1  0.584177  0.040894  0.608817  1
  S  S134  1  0.667079  0.166162  0.608616  1
  S  S135  1  0.750162  0.291767  0.608665  1
  S  S136  1  0.833185  0.416842  0.609119  1
  S  S137  1  0.915615  0.541401  0.610880  1
  S  S138  1  0.998875  0.663465  0.619522  1
  S  S139  1  0.750670  0.041107  0.609310  1
  S  S140  1  0.833792  0.166369  0.609736  1
  S  S141  1  0.916621  0.291768  0.610070  1
  S  S142  1  0.999893  0.416818  0.611076  1
  S  S143  1  0.917388  0.041499  0.611301  1
  S  S144  1  0.000203  0.166874  0.610901  1
