# 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  0.057288  0.808454  0.358669  1
  W  W2  1  0.002629  0.748292  0.511987  1
  W  W3  1  0.085702  0.874969  0.514592  1
  W  W4  1  -0.000012  0.500450  0.501594  1
  W  W5  1  0.082814  0.626581  0.505438  1
  W  W6  1  0.161933  0.751873  0.508921  1
  W  W7  1  0.248188  0.874620  0.504718  1
  W  W8  1  0.000274  0.250290  0.501096  1
  W  W9  1  0.083339  0.375396  0.501353  1
  W  W10  1  0.166944  0.500442  0.501393  1
  W  W11  1  0.249080  0.626089  0.500690  1
  W  W12  1  0.331833  0.750135  0.499474  1
  W  W13  1  0.416749  0.874328  0.498641  1
  W  W14  1  0.001300  0.000020  0.502674  1
  W  W15  1  0.083700  0.124791  0.501521  1
  W  W16  1  0.166933  0.250036  0.500985  1
  W  W17  1  0.249892  0.375420  0.500233  1
  W  W18  1  0.332901  0.500650  0.498890  1
  W  W19  1  0.416466  0.625168  0.497530  1
  W  W20  1  0.499581  0.749869  0.496564  1
  W  W21  1  0.583675  0.874248  0.496877  1
  W  W22  1  0.166295  0.999185  0.502750  1
  W  W23  1  0.249755  0.124919  0.500533  1
  W  W24  1  0.333253  0.249746  0.499646  1
  W  W25  1  0.416796  0.375024  0.498626  1
  W  W26  1  0.499922  0.500249  0.497383  1
  W  W27  1  0.583134  0.625001  0.496387  1
  W  W28  1  0.667219  0.749621  0.496225  1
  W  W29  1  0.751379  0.874093  0.497834  1
  W  W30  1  0.333181  0.999492  0.500416  1
  W  W31  1  0.416959  0.124284  0.499169  1
  W  W32  1  0.500109  0.249743  0.498621  1
  W  W33  1  0.583304  0.374866  0.498006  1
  W  W34  1  0.666904  0.500043  0.497409  1
  W  W35  1  0.750351  0.625021  0.497344  1
  W  W36  1  0.834388  0.749321  0.498896  1
  W  W37  1  0.917847  0.874483  0.502928  1
  W  W38  1  0.500150  0.999320  0.498293  1
  W  W39  1  0.583725  0.124107  0.498487  1
  W  W40  1  0.667307  0.249508  0.498680  1
  W  W41  1  0.750264  0.375128  0.498705  1
  W  W42  1  0.833227  0.500317  0.498954  1
  W  W43  1  0.917321  0.625692  0.501089  1
  W  W44  1  0.667660  0.999107  0.498067  1
  W  W45  1  0.750808  0.124521  0.499140  1
  W  W46  1  0.833716  0.249702  0.499826  1
  W  W47  1  0.917143  0.375184  0.500389  1
  W  W48  1  0.834751  0.999083  0.499759  1
  W  W49  1  0.917494  0.124698  0.500566  1
  S  S50  1  0.164474  0.912963  0.393784  1
  S  S51  1  0.083490  0.543541  0.392629  1
  S  S52  1  0.162946  0.670554  0.394014  1
  S  S53  1  0.243316  0.792299  0.393381  1
  S  S54  1  0.331121  0.915528  0.390983  1
  S  S55  1  0.083626  0.291955  0.390658  1
  S  S56  1  0.166150  0.417282  0.390356  1
  S  S57  1  0.248682  0.542916  0.389528  1
  S  S58  1  0.331675  0.667144  0.388475  1
  S  S59  1  0.414614  0.791536  0.387297  1
  S  S60  1  0.499626  0.916260  0.387122  1
  S  S61  1  0.084072  0.041322  0.391265  1
  S  S62  1  0.166408  0.166563  0.390284  1
  S  S63  1  0.249628  0.291881  0.389833  1
  S  S64  1  0.332805  0.416874  0.388880  1
  S  S65  1  0.415760  0.541752  0.387226  1
  S  S66  1  0.499379  0.666700  0.385933  1
  S  S67  1  0.583440  0.791256  0.385734  1
  S  S68  1  0.667846  0.915912  0.386915  1
  S  S69  1  0.249010  0.040814  0.390702  1
  S  S70  1  0.333030  0.166073  0.389345  1
  S  S71  1  0.416218  0.291307  0.388581  1
  S  S72  1  0.499807  0.416561  0.387503  1
  S  S73  1  0.583474  0.541377  0.386390  1
  S  S74  1  0.667064  0.666311  0.385804  1
  S  S75  1  0.751978  0.791108  0.386665  1
  S  S76  1  0.836002  0.915769  0.389037  1
  S  S77  1  0.415910  0.040810  0.388569  1
  S  S78  1  0.500094  0.166089  0.388379  1
  S  S79  1  0.583777  0.291053  0.388146  1
  S  S80  1  0.666948  0.416315  0.387546  1
  S  S81  1  0.750706  0.541621  0.387003  1
  S  S82  1  0.834987  0.666335  0.388004  1
  S  S83  1  0.923046  0.791360  0.388917  1
  S  S84  1  0.002960  0.914239  0.391203  1
  S  S85  1  0.583953  0.040752  0.387734  1
  S  S86  1  0.667356  0.165891  0.388334  1
  S  S87  1  0.750837  0.291463  0.388631  1
  S  S88  1  0.834309  0.416656  0.388831  1
  S  S89  1  0.917701  0.542421  0.389882  1
  S  S90  1  0.003202  0.669330  0.393157  1
  S  S91  1  0.751706  0.041022  0.388441  1
  S  S92  1  0.834567  0.166196  0.389243  1
  S  S93  1  0.917313  0.291669  0.389885  1
  S  S94  1  0.000537  0.417442  0.390443  1
  S  S95  1  0.918537  0.041002  0.390249  1
  S  S96  1  0.000753  0.166760  0.390497  1
  S  S97  1  0.082857  0.791736  0.624744  1
  S  S98  1  0.169976  0.918508  0.619726  1
  S  S99  1  0.083679  0.541164  0.613138  1
  S  S100  1  0.167774  0.667204  0.615828  1
  S  S101  1  0.250263  0.790633  0.614805  1
  S  S102  1  0.334972  0.916172  0.611382  1
  S  S103  1  0.083703  0.291786  0.611792  1
  S  S104  1  0.167015  0.416879  0.611753  1
  S  S105  1  0.250594  0.542473  0.611033  1
  S  S106  1  0.334017  0.666788  0.609547  1
  S  S107  1  0.416777  0.790985  0.608830  1
  S  S108  1  0.500893  0.915803  0.608495  1
  S  S109  1  0.083568  0.041891  0.613459  1
  S  S110  1  0.167013  0.166685  0.611915  1
  S  S111  1  0.250560  0.291956  0.610814  1
  S  S112  1  0.333943  0.417176  0.609573  1
  S  S113  1  0.416926  0.542123  0.608493  1
  S  S114  1  0.500207  0.666833  0.607445  1
  S  S115  1  0.583679  0.790893  0.607057  1
  S  S116  1  0.667131  0.915404  0.608024  1
  S  S117  1  0.250612  0.041908  0.611683  1
  S  S118  1  0.334015  0.166273  0.610200  1
  S  S119  1  0.416951  0.291634  0.609325  1
  S  S120  1  0.500267  0.417147  0.608424  1
  S  S121  1  0.583470  0.541991  0.607551  1
  S  S122  1  0.666373  0.666627  0.607230  1
  S  S123  1  0.750238  0.790658  0.608269  1
  S  S124  1  0.833080  0.915926  0.610686  1
  S  S125  1  0.417329  0.040967  0.609946  1
  S  S126  1  0.500563  0.166215  0.609066  1
  S  S127  1  0.583725  0.291456  0.608686  1
  S  S128  1  0.666454  0.416915  0.608456  1
  S  S129  1  0.749547  0.542155  0.608693  1
  S  S130  1  0.832477  0.666867  0.609879  1
  S  S131  1  0.915019  0.791902  0.614289  1
  S  S132  1  0.997725  0.917526  0.616903  1
  S  S133  1  0.584092  0.040519  0.608700  1
  S  S134  1  0.666902  0.165961  0.609167  1
  S  S135  1  0.750035  0.291795  0.609501  1
  S  S136  1  0.833108  0.416970  0.609833  1
  S  S137  1  0.915578  0.541700  0.611107  1
  S  S138  1  0.998876  0.664118  0.618540  1
  S  S139  1  0.750550  0.040880  0.609460  1
  S  S140  1  0.833608  0.166251  0.610514  1
  S  S141  1  0.916437  0.291742  0.611080  1
  S  S142  1  0.999789  0.416977  0.611941  1
  S  S143  1  0.917064  0.041486  0.611830  1
  S  S144  1  1.000155  0.166812  0.611804  1
