# generated using pymatgen
data_ZrW47S96
_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   ZrW47S96
_chemical_formula_sum   'Zr1 W47 S96'
_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  0.000000  0.749983  0.500000  1
  W  W2  1  0.085277  0.876429  0.500000  1
  W  W3  1  0.000000  0.498570  0.500000  1
  W  W4  1  0.083782  0.622789  0.500000  1
  W  W5  1  0.169012  0.750804  0.500000  1
  W  W6  1  0.251226  0.875748  0.500000  1
  W  W7  1  0.000000  0.249442  0.500000  1
  W  W8  1  0.083413  0.374081  0.500000  1
  W  W9  1  0.166846  0.498843  0.500000  1
  W  W10  1  0.250038  0.625006  0.500000  1
  W  W11  1  0.334321  0.750532  0.500000  1
  W  W12  1  0.417119  0.875562  0.500000  1
  W  W13  1  0.000000  -0.000032  0.500000  1
  W  W14  1  0.083468  0.124832  0.500000  1
  W  W15  1  0.166811  0.249605  0.500000  1
  W  W16  1  0.250167  0.374491  0.500000  1
  W  W17  1  0.333363  0.499894  0.500000  1
  W  W18  1  0.416731  0.625150  0.500000  1
  W  W19  1  0.500000  0.750384  0.500000  1
  W  W20  1  0.582881  0.875562  0.500000  1
  W  W21  1  0.167672  0.000645  0.500000  1
  W  W22  1  0.250414  0.125228  0.500000  1
  W  W23  1  0.333526  0.249981  0.500000  1
  W  W24  1  0.416720  0.375004  0.500000  1
  W  W25  1  0.500000  0.500060  0.500000  1
  W  W26  1  0.583269  0.625150  0.500000  1
  W  W27  1  0.665679  0.750532  0.500000  1
  W  W28  1  0.748774  0.875748  0.500000  1
  W  W29  1  0.333952  0.000555  0.500000  1
  W  W30  1  0.416864  0.125322  0.500000  1
  W  W31  1  0.500000  0.250144  0.500000  1
  W  W32  1  0.583280  0.375004  0.500000  1
  W  W33  1  0.666637  0.499894  0.500000  1
  W  W34  1  0.749962  0.625006  0.500000  1
  W  W35  1  0.830988  0.750804  0.500000  1
  W  W36  1  0.914723  0.876429  0.500000  1
  W  W37  1  0.500000  0.000505  0.500000  1
  W  W38  1  0.583136  0.125322  0.500000  1
  W  W39  1  0.666474  0.249981  0.500000  1
  W  W40  1  0.749833  0.374491  0.500000  1
  W  W41  1  0.833154  0.498843  0.500000  1
  W  W42  1  0.916218  0.622789  0.500000  1
  W  W43  1  0.666048  0.000555  0.500000  1
  W  W44  1  0.749586  0.125228  0.500000  1
  W  W45  1  0.833189  0.249605  0.500000  1
  W  W46  1  0.916587  0.374081  0.500000  1
  W  W47  1  0.832328  0.000644  0.500000  1
  W  W48  1  0.916532  0.124832  0.500000  1
  S  S49  1  0.088381  0.794230  0.386307  1
  S  S50  1  0.168099  0.917761  0.389016  1
  S  S51  1  0.083677  0.539956  0.389070  1
  S  S52  1  0.166514  0.666764  0.390108  1
  S  S53  1  0.251707  0.792312  0.389014  1
  S  S54  1  0.334102  0.917301  0.389071  1
  S  S55  1  0.083382  0.290980  0.389196  1
  S  S56  1  0.166799  0.415782  0.389196  1
  S  S57  1  0.249964  0.541493  0.389427  1
  S  S58  1  0.333436  0.666857  0.389400  1
  S  S59  1  0.417152  0.792168  0.389105  1
  S  S60  1  0.500000  0.917247  0.389059  1
  S  S61  1  0.083528  0.041587  0.389354  1
  S  S62  1  0.166790  0.166453  0.389223  1
  S  S63  1  0.250119  0.291323  0.389212  1
  S  S64  1  0.333365  0.416573  0.389308  1
  S  S65  1  0.416653  0.541748  0.389351  1
  S  S66  1  0.500000  0.666856  0.389319  1
  S  S67  1  0.582848  0.792168  0.389105  1
  S  S68  1  0.665898  0.917301  0.389071  1
  S  S69  1  0.250682  0.042146  0.389104  1
  S  S70  1  0.333592  0.166841  0.389159  1
  S  S71  1  0.416733  0.291762  0.389227  1
  S  S72  1  0.500000  0.416743  0.389292  1
  S  S73  1  0.583347  0.541748  0.389351  1
  S  S74  1  0.666564  0.666857  0.389400  1
  S  S75  1  0.748293  0.792312  0.389014  1
  S  S76  1  0.831901  0.917761  0.389016  1
  S  S77  1  0.416953  0.042142  0.389085  1
  S  S78  1  0.500000  0.166949  0.389145  1
  S  S79  1  0.583267  0.291762  0.389227  1
  S  S80  1  0.666635  0.416573  0.389308  1
  S  S81  1  0.750036  0.541493  0.389427  1
  S  S82  1  0.833486  0.666764  0.390108  1
  S  S83  1  0.911619  0.794230  0.386307  1
  S  S84  1  -0.000000  0.916486  0.390076  1
  S  S85  1  0.583047  0.042142  0.389085  1
  S  S86  1  0.666408  0.166841  0.389159  1
  S  S87  1  0.749881  0.291323  0.389212  1
  S  S88  1  0.833201  0.415782  0.389196  1
  S  S89  1  0.916323  0.539956  0.389070  1
  S  S90  1  0.000000  0.661527  0.386340  1
  S  S91  1  0.749318  0.042146  0.389104  1
  S  S92  1  0.833210  0.166453  0.389223  1
  S  S93  1  0.916618  0.290980  0.389196  1
  S  S94  1  0.000000  0.415550  0.389170  1
  S  S95  1  0.916472  0.041587  0.389354  1
  S  S96  1  0.000000  0.166274  0.389251  1
  S  S97  1  0.088381  0.794230  0.613693  1
  S  S98  1  0.168099  0.917761  0.610984  1
  S  S99  1  0.083677  0.539956  0.610930  1
  S  S100  1  0.166514  0.666764  0.609892  1
  S  S101  1  0.251707  0.792312  0.610986  1
  S  S102  1  0.334102  0.917301  0.610929  1
  S  S103  1  0.083382  0.290980  0.610804  1
  S  S104  1  0.166799  0.415782  0.610804  1
  S  S105  1  0.249964  0.541493  0.610573  1
  S  S106  1  0.333436  0.666857  0.610600  1
  S  S107  1  0.417152  0.792168  0.610895  1
  S  S108  1  0.500000  0.917247  0.610941  1
  S  S109  1  0.083528  0.041586  0.610647  1
  S  S110  1  0.166790  0.166453  0.610777  1
  S  S111  1  0.250119  0.291323  0.610788  1
  S  S112  1  0.333365  0.416573  0.610692  1
  S  S113  1  0.416653  0.541748  0.610649  1
  S  S114  1  0.500000  0.666856  0.610681  1
  S  S115  1  0.582848  0.792168  0.610895  1
  S  S116  1  0.665898  0.917301  0.610929  1
  S  S117  1  0.250682  0.042146  0.610896  1
  S  S118  1  0.333592  0.166841  0.610841  1
  S  S119  1  0.416733  0.291762  0.610773  1
  S  S120  1  0.500000  0.416743  0.610708  1
  S  S121  1  0.583347  0.541748  0.610649  1
  S  S122  1  0.666564  0.666857  0.610600  1
  S  S123  1  0.748293  0.792312  0.610986  1
  S  S124  1  0.831901  0.917761  0.610984  1
  S  S125  1  0.416953  0.042142  0.610915  1
  S  S126  1  0.500000  0.166949  0.610855  1
  S  S127  1  0.583267  0.291762  0.610773  1
  S  S128  1  0.666635  0.416573  0.610692  1
  S  S129  1  0.750036  0.541493  0.610573  1
  S  S130  1  0.833486  0.666764  0.609892  1
  S  S131  1  0.911619  0.794230  0.613693  1
  S  S132  1  -0.000000  0.916486  0.609924  1
  S  S133  1  0.583047  0.042142  0.610915  1
  S  S134  1  0.666408  0.166841  0.610841  1
  S  S135  1  0.749881  0.291323  0.610788  1
  S  S136  1  0.833201  0.415782  0.610804  1
  S  S137  1  0.916323  0.539956  0.610930  1
  S  S138  1  0.000000  0.661527  0.613660  1
  S  S139  1  0.749318  0.042146  0.610896  1
  S  S140  1  0.833210  0.166453  0.610777  1
  S  S141  1  0.916618  0.290980  0.610804  1
  S  S142  1  0.000000  0.415550  0.610830  1
  S  S143  1  0.916472  0.041587  0.610646  1
  S  S144  1  0.000000  0.166274  0.610749  1
