# 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  0.056294  0.804423  0.362559  1
  W  W2  1  0.001435  0.748120  0.515796  1
  W  W3  1  0.086206  0.874429  0.515632  1
  W  W4  1  0.000016  0.500333  0.500947  1
  W  W5  1  0.082779  0.626479  0.506676  1
  W  W6  1  0.162257  0.752334  0.511679  1
  W  W7  1  0.248539  0.874621  0.506886  1
  W  W8  1  0.000436  0.250123  0.498810  1
  W  W9  1  0.083446  0.375416  0.499365  1
  W  W10  1  0.166897  0.500515  0.500565  1
  W  W11  1  0.248876  0.626169  0.501532  1
  W  W12  1  0.331917  0.750325  0.501696  1
  W  W13  1  0.416806  0.874476  0.500642  1
  W  W14  1  0.001526  0.999471  0.502349  1
  W  W15  1  0.083878  0.124774  0.500155  1
  W  W16  1  0.166919  0.250073  0.498898  1
  W  W17  1  0.249978  0.375368  0.498238  1
  W  W18  1  0.332863  0.500775  0.497972  1
  W  W19  1  0.416321  0.625245  0.498320  1
  W  W20  1  0.499459  0.749886  0.498580  1
  W  W21  1  0.583709  0.874385  0.498700  1
  W  W22  1  0.166437  0.999086  0.503270  1
  W  W23  1  0.249996  0.124890  0.499548  1
  W  W24  1  0.333464  0.249972  0.497652  1
  W  W25  1  0.416730  0.375208  0.496659  1
  W  W26  1  0.499797  0.500246  0.496606  1
  W  W27  1  0.582987  0.625052  0.497397  1
  W  W28  1  0.666892  0.749652  0.498549  1
  W  W29  1  0.751264  0.874117  0.499696  1
  W  W30  1  0.333511  0.999751  0.501153  1
  W  W31  1  0.416990  0.124531  0.498368  1
  W  W32  1  0.500258  0.249841  0.496735  1
  W  W33  1  0.583414  0.375076  0.496104  1
  W  W34  1  0.666716  0.500138  0.496787  1
  W  W35  1  0.750095  0.624943  0.498688  1
  W  W36  1  0.834098  0.749130  0.501982  1
  W  W37  1  0.917647  0.874339  0.504831  1
  W  W38  1  0.500303  0.999452  0.498998  1
  W  W39  1  0.583893  0.124381  0.497633  1
  W  W40  1  0.667254  0.249656  0.496705  1
  W  W41  1  0.750343  0.375050  0.496822  1
  W  W42  1  0.833243  0.500327  0.498346  1
  W  W43  1  0.917092  0.625836  0.502476  1
  W  W44  1  0.667527  0.999208  0.498460  1
  W  W45  1  0.750900  0.124446  0.497833  1
  W  W46  1  0.833875  0.249744  0.497567  1
  W  W47  1  0.917054  0.375202  0.498416  1
  W  W48  1  0.834866  0.999100  0.499691  1
  W  W49  1  0.917542  0.124516  0.498958  1
  S  S50  1  0.165078  0.912559  0.395482  1
  S  S51  1  0.083343  0.544140  0.392532  1
  S  S52  1  0.162604  0.671455  0.395684  1
  S  S53  1  0.243562  0.792384  0.395839  1
  S  S54  1  0.331255  0.915364  0.392680  1
  S  S55  1  0.083690  0.292020  0.388402  1
  S  S56  1  0.166256  0.417668  0.388701  1
  S  S57  1  0.248562  0.543543  0.389146  1
  S  S58  1  0.331478  0.667744  0.389832  1
  S  S59  1  0.414699  0.791688  0.389397  1
  S  S60  1  0.499643  0.915991  0.388691  1
  S  S61  1  0.084356  0.040637  0.390985  1
  S  S62  1  0.166743  0.166256  0.388774  1
  S  S63  1  0.249741  0.291855  0.387666  1
  S  S64  1  0.332747  0.417369  0.387105  1
  S  S65  1  0.415767  0.542393  0.386816  1
  S  S66  1  0.499265  0.667088  0.387177  1
  S  S67  1  0.583282  0.791295  0.387818  1
  S  S68  1  0.667859  0.915552  0.388280  1
  S  S69  1  0.249263  0.040259  0.390799  1
  S  S70  1  0.333166  0.165905  0.387996  1
  S  S71  1  0.416440  0.291482  0.386469  1
  S  S72  1  0.499812  0.416988  0.385790  1
  S  S73  1  0.583308  0.542049  0.386176  1
  S  S74  1  0.666990  0.666735  0.387397  1
  S  S75  1  0.751828  0.790842  0.389291  1
  S  S76  1  0.835899  0.915184  0.390360  1
  S  S77  1  0.416194  0.040558  0.388725  1
  S  S78  1  0.500189  0.165884  0.387085  1
  S  S79  1  0.583790  0.291292  0.386074  1
  S  S80  1  0.667078  0.416829  0.385964  1
  S  S81  1  0.750572  0.542184  0.387004  1
  S  S82  1  0.834650  0.666767  0.389995  1
  S  S83  1  0.921962  0.791101  0.391989  1
  S  S84  1  0.003480  0.912548  0.392110  1
  S  S85  1  0.583836  0.040525  0.387757  1
  S  S86  1  0.667403  0.165710  0.386864  1
  S  S87  1  0.750829  0.291467  0.386453  1
  S  S88  1  0.834239  0.417146  0.387219  1
  S  S89  1  0.917734  0.543149  0.389979  1
  S  S90  1  0.003233  0.670216  0.395090  1
  S  S91  1  0.751567  0.040445  0.388087  1
  S  S92  1  0.834542  0.165880  0.387454  1
  S  S93  1  0.917480  0.291717  0.387624  1
  S  S94  1  0.000528  0.417746  0.388785  1
  S  S95  1  0.918820  0.040253  0.389610  1
  S  S96  1  0.000957  0.166286  0.388678  1
  S  S97  1  0.082701  0.791795  0.627248  1
  S  S98  1  0.169862  0.918861  0.620956  1
  S  S99  1  0.083713  0.540480  0.612972  1
  S  S100  1  0.167728  0.666761  0.617372  1
  S  S101  1  0.250664  0.790713  0.617489  1
  S  S102  1  0.335204  0.916883  0.613065  1
  S  S103  1  0.083660  0.291758  0.609620  1
  S  S104  1  0.167142  0.416512  0.610059  1
  S  S105  1  0.250550  0.541956  0.610707  1
  S  S106  1  0.333885  0.666407  0.610766  1
  S  S107  1  0.416978  0.791161  0.611039  1
  S  S108  1  0.501003  0.916326  0.610068  1
  S  S109  1  0.083405  0.042266  0.612854  1
  S  S110  1  0.167106  0.167039  0.610338  1
  S  S111  1  0.250606  0.291935  0.608763  1
  S  S112  1  0.333870  0.416976  0.607952  1
  S  S113  1  0.416844  0.541660  0.608206  1
  S  S114  1  0.499957  0.666414  0.608808  1
  S  S115  1  0.583330  0.791103  0.609219  1
  S  S116  1  0.667144  0.916019  0.609437  1
  S  S117  1  0.250679  0.042449  0.611737  1
  S  S118  1  0.334021  0.166886  0.608925  1
  S  S119  1  0.417125  0.291858  0.607364  1
  S  S120  1  0.500220  0.416818  0.606867  1
  S  S121  1  0.583202  0.541496  0.607468  1
  S  S122  1  0.666071  0.666232  0.608869  1
  S  S123  1  0.749653  0.790794  0.610718  1
  S  S124  1  0.832995  0.916646  0.611904  1
  S  S125  1  0.417617  0.041793  0.610210  1
  S  S126  1  0.500692  0.166764  0.607926  1
  S  S127  1  0.583796  0.291700  0.606740  1
  S  S128  1  0.666561  0.416591  0.606951  1
  S  S129  1  0.749390  0.541394  0.608694  1
  S  S130  1  0.832123  0.666180  0.611960  1
  S  S131  1  0.914169  0.792422  0.617598  1
  S  S132  1  0.998175  0.917578  0.617560  1
  S  S133  1  0.584184  0.041279  0.608857  1
  S  S134  1  0.667217  0.166432  0.607783  1
  S  S135  1  0.750193  0.291674  0.607445  1
  S  S136  1  0.833084  0.416596  0.608331  1
  S  S137  1  0.915599  0.541072  0.610994  1
  S  S138  1  0.998924  0.662994  0.620637  1
  S  S139  1  0.750693  0.041342  0.609059  1
  S  S140  1  0.833751  0.166510  0.608670  1
  S  S141  1  0.916603  0.291618  0.608790  1
  S  S142  1  0.999805  0.416408  0.610357  1
  S  S143  1  0.917438  0.041778  0.610957  1
  S  S144  1  0.000200  0.166926  0.609936  1
