# 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  0.060904  0.802734  0.364707  1
  W  W2  1  0.000618  0.748945  0.516197  1
  W  W3  1  0.084835  0.875000  0.516173  1
  W  W4  1  0.000047  0.500148  0.500688  1
  W  W5  1  0.083203  0.625641  0.506087  1
  W  W6  1  0.162613  0.752065  0.509839  1
  W  W7  1  0.249482  0.874726  0.506236  1
  W  W8  1  0.000303  0.250040  0.497886  1
  W  W9  1  0.083504  0.375213  0.498502  1
  W  W10  1  0.166841  0.500298  0.500091  1
  W  W11  1  0.249001  0.626017  0.501147  1
  W  W12  1  0.331922  0.750193  0.501253  1
  W  W13  1  0.416755  0.874613  0.500477  1
  W  W14  1  0.001292  -0.000779  0.502212  1
  W  W15  1  0.083724  0.124877  0.499338  1
  W  W16  1  0.166878  0.250062  0.498028  1
  W  W17  1  0.250111  0.375144  0.497848  1
  W  W18  1  0.333054  0.500482  0.498089  1
  W  W19  1  0.416245  0.625161  0.498334  1
  W  W20  1  0.499565  0.749814  0.498469  1
  W  W21  1  0.583676  0.874578  0.498764  1
  W  W22  1  0.166583  -0.000732  0.503079  1
  W  W23  1  0.250207  0.124824  0.499127  1
  W  W24  1  0.333524  0.249956  0.497637  1
  W  W25  1  0.416706  0.375106  0.497224  1
  W  W26  1  0.499854  0.500060  0.497241  1
  W  W27  1  0.583168  0.624909  0.497684  1
  W  W28  1  0.666895  0.749650  0.498589  1
  W  W29  1  0.750774  0.874375  0.499951  1
  W  W30  1  0.333572  -0.000186  0.501053  1
  W  W31  1  0.416998  0.124771  0.498516  1
  W  W32  1  0.500208  0.249869  0.497347  1
  W  W33  1  0.583412  0.374968  0.497075  1
  W  W34  1  0.666646  0.499983  0.497534  1
  W  W35  1  0.750093  0.624890  0.499151  1
  W  W36  1  0.834569  0.749478  0.502204  1
  W  W37  1  0.917655  0.874477  0.505667  1
  W  W38  1  0.500365  -0.000374  0.499136  1
  W  W39  1  0.583777  0.124700  0.497955  1
  W  W40  1  0.666955  0.249837  0.497234  1
  W  W41  1  0.750140  0.374970  0.497329  1
  W  W42  1  0.833420  0.500119  0.498803  1
  W  W43  1  0.917147  0.625585  0.502937  1
  W  W44  1  0.667308  -0.000456  0.498681  1
  W  W45  1  0.750563  0.124703  0.497906  1
  W  W46  1  0.833675  0.249896  0.497395  1
  W  W47  1  0.916852  0.375082  0.498063  1
  W  W48  1  0.834330  -0.000428  0.499854  1
  W  W49  1  0.917285  0.124743  0.498410  1
  S  S50  1  0.164710  0.912355  0.396142  1
  S  S51  1  0.083245  0.543597  0.391900  1
  S  S52  1  0.162738  0.670936  0.394484  1
  S  S53  1  0.243929  0.792494  0.394597  1
  S  S54  1  0.331707  0.915727  0.392203  1
  S  S55  1  0.083594  0.291970  0.387317  1
  S  S56  1  0.166568  0.417522  0.388012  1
  S  S57  1  0.248923  0.543219  0.388948  1
  S  S58  1  0.331593  0.667564  0.389472  1
  S  S59  1  0.414858  0.791660  0.389251  1
  S  S60  1  0.499689  0.916139  0.388721  1
  S  S61  1  0.084206  0.040426  0.390727  1
  S  S62  1  0.166939  0.166185  0.388044  1
  S  S63  1  0.250057  0.291713  0.387010  1
  S  S64  1  0.333079  0.417190  0.386973  1
  S  S65  1  0.416091  0.542127  0.387017  1
  S  S66  1  0.499434  0.666804  0.387263  1
  S  S67  1  0.583345  0.791395  0.387854  1
  S  S68  1  0.667677  0.915945  0.388401  1
  S  S69  1  0.249395  0.040214  0.390451  1
  S  S70  1  0.333390  0.166049  0.387682  1
  S  S71  1  0.416714  0.291551  0.386627  1
  S  S72  1  0.499965  0.416732  0.386362  1
  S  S73  1  0.583321  0.541747  0.386621  1
  S  S74  1  0.667161  0.666574  0.387605  1
  S  S75  1  0.751965  0.790992  0.389582  1
  S  S76  1  0.835698  0.915375  0.391194  1
  S  S77  1  0.416404  0.040855  0.388836  1
  S  S78  1  0.500187  0.166120  0.387192  1
  S  S79  1  0.583508  0.291459  0.386457  1
  S  S80  1  0.666858  0.416738  0.386495  1
  S  S81  1  0.750523  0.541945  0.387666  1
  S  S82  1  0.834776  0.666795  0.390599  1
  S  S83  1  0.922633  0.791478  0.392822  1
  S  S84  1  0.003305  0.912173  0.392845  1
  S  S85  1  0.583707  0.040956  0.387921  1
  S  S86  1  0.667111  0.166151  0.386943  1
  S  S87  1  0.750338  0.291553  0.386527  1
  S  S88  1  0.833768  0.417121  0.387275  1
  S  S89  1  0.917570  0.543103  0.390149  1
  S  S90  1  0.003197  0.670449  0.396042  1
  S  S91  1  0.751139  0.040777  0.388110  1
  S  S92  1  0.834029  0.166138  0.387129  1
  S  S93  1  0.917107  0.291801  0.386941  1
  S  S94  1  0.000295  0.417597  0.388256  1
  S  S95  1  0.918482  0.040248  0.389520  1
  S  S96  1  0.000697  0.166225  0.387727  1
  S  S97  1  0.083122  0.791748  0.626463  1
  S  S98  1  0.170442  0.918768  0.620281  1
  S  S99  1  0.083754  0.540080  0.612750  1
  S  S100  1  0.167452  0.666474  0.616303  1
  S  S101  1  0.250650  0.791083  0.616393  1
  S  S102  1  0.335310  0.917034  0.613025  1
  S  S103  1  0.083533  0.291658  0.608790  1
  S  S104  1  0.167146  0.416226  0.609485  1
  S  S105  1  0.250523  0.541763  0.610347  1
  S  S106  1  0.333655  0.666440  0.610560  1
  S  S107  1  0.416904  0.791067  0.610608  1
  S  S108  1  0.500897  0.916370  0.610099  1
  S  S109  1  0.083394  0.042505  0.612195  1
  S  S110  1  0.167039  0.167127  0.609496  1
  S  S111  1  0.250370  0.291740  0.608474  1
  S  S112  1  0.333605  0.416764  0.608301  1
  S  S113  1  0.416819  0.541613  0.608541  1
  S  S114  1  0.499942  0.666351  0.608787  1
  S  S115  1  0.583280  0.791148  0.609137  1
  S  S116  1  0.666833  0.916319  0.609698  1
  S  S117  1  0.250683  0.042510  0.611556  1
  S  S118  1  0.333841  0.166975  0.609028  1
  S  S119  1  0.416955  0.291772  0.608039  1
  S  S120  1  0.500099  0.416643  0.607872  1
  S  S121  1  0.583129  0.541467  0.608158  1
  S  S122  1  0.666125  0.666291  0.609121  1
  S  S123  1  0.749576  0.790906  0.610617  1
  S  S124  1  0.832473  0.917056  0.612027  1
  S  S125  1  0.417649  0.041976  0.610289  1
  S  S126  1  0.500563  0.166778  0.608597  1
  S  S127  1  0.583567  0.291642  0.607871  1
  S  S128  1  0.666618  0.416493  0.607987  1
  S  S129  1  0.749511  0.541248  0.609214  1
  S  S130  1  0.832301  0.666246  0.612106  1
  S  S131  1  0.913733  0.792713  0.618575  1
  S  S132  1  -0.002423  0.918249  0.618541  1
  S  S133  1  0.583999  0.041601  0.609227  1
  S  S134  1  0.667119  0.166678  0.608349  1
  S  S135  1  0.750165  0.291570  0.607974  1
  S  S136  1  0.833151  0.416316  0.608700  1
  S  S137  1  0.915926  0.540868  0.611304  1
  S  S138  1  -0.000351  0.662799  0.620198  1
  S  S139  1  0.750353  0.041771  0.609379  1
  S  S140  1  0.833654  0.166757  0.608509  1
  S  S141  1  0.916728  0.291566  0.608425  1
  S  S142  1  -0.000064  0.416013  0.609802  1
  S  S143  1  0.917235  0.042197  0.610551  1
  S  S144  1  0.000138  0.167021  0.609192  1
