# 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  0.750101  0.500000  1
  W  W2  1  0.086479  0.877351  0.500000  1
  W  W3  1  0.000000  0.497634  0.500000  1
  W  W4  1  0.084003  0.621383  0.500000  1
  W  W5  1  0.170451  0.751256  0.500000  1
  W  W6  1  0.252127  0.876223  0.500000  1
  W  W7  1  0.000000  0.249616  0.500000  1
  W  W8  1  0.083595  0.373849  0.500000  1
  W  W9  1  0.167665  0.498158  0.500000  1
  W  W10  1  0.250146  0.624837  0.500000  1
  W  W11  1  0.335212  0.750149  0.500000  1
  W  W12  1  0.417358  0.875522  0.500000  1
  W  W13  1  0.000000  0.000234  0.500000  1
  W  W14  1  0.083488  0.125253  0.500000  1
  W  W15  1  0.166964  0.249741  0.500000  1
  W  W16  1  0.250520  0.374275  0.500000  1
  W  W17  1  0.333644  0.499634  0.500000  1
  W  W18  1  0.416900  0.624763  0.500000  1
  W  W19  1  0.500000  0.750043  0.500000  1
  W  W20  1  0.582642  0.875522  0.500000  1
  W  W21  1  0.167970  0.001647  0.500000  1
  W  W22  1  0.250591  0.125647  0.500000  1
  W  W23  1  0.333713  0.250043  0.500000  1
  W  W24  1  0.416859  0.374888  0.500000  1
  W  W25  1  0.500000  0.499778  0.500000  1
  W  W26  1  0.583100  0.624763  0.500000  1
  W  W27  1  0.664788  0.750149  0.500000  1
  W  W28  1  0.747873  0.876223  0.500000  1
  W  W29  1  0.334226  0.000882  0.500000  1
  W  W30  1  0.416935  0.125471  0.500000  1
  W  W31  1  0.500000  0.250174  0.500000  1
  W  W32  1  0.583141  0.374888  0.500000  1
  W  W33  1  0.666356  0.499634  0.500000  1
  W  W34  1  0.749854  0.624837  0.500000  1
  W  W35  1  0.829548  0.751256  0.500000  1
  W  W36  1  0.913521  0.877352  0.500000  1
  W  W37  1  0.500000  0.000587  0.500000  1
  W  W38  1  0.583065  0.125471  0.500000  1
  W  W39  1  0.666287  0.250043  0.500000  1
  W  W40  1  0.749480  0.374275  0.500000  1
  W  W41  1  0.832335  0.498158  0.500000  1
  W  W42  1  0.915997  0.621383  0.500000  1
  W  W43  1  0.665774  0.000882  0.500000  1
  W  W44  1  0.749409  0.125647  0.500000  1
  W  W45  1  0.833036  0.249741  0.500000  1
  W  W46  1  0.916405  0.373849  0.500000  1
  W  W47  1  0.832030  0.001647  0.500000  1
  W  W48  1  0.916512  0.125253  0.500000  1
  S  S49  1  0.089815  0.794989  0.389014  1
  S  S50  1  0.169310  0.918914  0.389359  1
  S  S51  1  0.084182  0.538469  0.389391  1
  S  S52  1  0.166771  0.666588  0.390396  1
  S  S53  1  0.253299  0.792652  0.389353  1
  S  S54  1  0.334774  0.917692  0.388945  1
  S  S55  1  0.083499  0.290932  0.389083  1
  S  S56  1  0.167206  0.415233  0.389056  1
  S  S57  1  0.250392  0.541160  0.389398  1
  S  S58  1  0.333808  0.666522  0.389386  1
  S  S59  1  0.417632  0.792065  0.388956  1
  S  S60  1  0.500000  0.917314  0.389002  1
  S  S61  1  0.083596  0.042135  0.389370  1
  S  S62  1  0.166897  0.166743  0.389115  1
  S  S63  1  0.250363  0.291240  0.389071  1
  S  S64  1  0.333630  0.416357  0.389168  1
  S  S65  1  0.416816  0.541431  0.389205  1
  S  S66  1  0.500000  0.666500  0.389189  1
  S  S67  1  0.582368  0.792065  0.388956  1
  S  S68  1  0.665226  0.917692  0.388945  1
  S  S69  1  0.251107  0.042770  0.388997  1
  S  S70  1  0.333791  0.167046  0.389016  1
  S  S71  1  0.416845  0.291743  0.389087  1
  S  S72  1  0.500000  0.416560  0.389121  1
  S  S73  1  0.583184  0.541431  0.389205  1
  S  S74  1  0.666192  0.666522  0.389386  1
  S  S75  1  0.746701  0.792652  0.389353  1
  S  S76  1  0.830690  0.918914  0.389359  1
  S  S77  1  0.417126  0.042362  0.388977  1
  S  S78  1  0.500000  0.167059  0.389028  1
  S  S79  1  0.583155  0.291743  0.389087  1
  S  S80  1  0.666370  0.416357  0.389168  1
  S  S81  1  0.749608  0.541160  0.389398  1
  S  S82  1  0.833229  0.666587  0.390396  1
  S  S83  1  0.910184  0.794989  0.389014  1
  S  S84  1  0.000000  0.916864  0.390373  1
  S  S85  1  0.582874  0.042362  0.388977  1
  S  S86  1  0.666209  0.167046  0.389016  1
  S  S87  1  0.749637  0.291240  0.389071  1
  S  S88  1  0.832794  0.415233  0.389057  1
  S  S89  1  0.915818  0.538469  0.389391  1
  S  S90  1  -0.000000  0.660109  0.389141  1
  S  S91  1  0.748893  0.042770  0.388997  1
  S  S92  1  0.833103  0.166743  0.389115  1
  S  S93  1  0.916501  0.290932  0.389084  1
  S  S94  1  -0.000000  0.414869  0.389030  1
  S  S95  1  0.916404  0.042135  0.389370  1
  S  S96  1  0.000000  0.166600  0.389144  1
  S  S97  1  0.089815  0.794989  0.610986  1
  S  S98  1  0.169310  0.918914  0.610641  1
  S  S99  1  0.084182  0.538469  0.610609  1
  S  S100  1  0.166771  0.666588  0.609604  1
  S  S101  1  0.253299  0.792652  0.610647  1
  S  S102  1  0.334774  0.917692  0.611055  1
  S  S103  1  0.083499  0.290932  0.610917  1
  S  S104  1  0.167206  0.415233  0.610944  1
  S  S105  1  0.250392  0.541160  0.610602  1
  S  S106  1  0.333808  0.666522  0.610614  1
  S  S107  1  0.417632  0.792065  0.611044  1
  S  S108  1  0.500000  0.917314  0.610998  1
  S  S109  1  0.083596  0.042135  0.610630  1
  S  S110  1  0.166897  0.166743  0.610885  1
  S  S111  1  0.250363  0.291240  0.610929  1
  S  S112  1  0.333630  0.416357  0.610832  1
  S  S113  1  0.416816  0.541431  0.610795  1
  S  S114  1  0.500000  0.666500  0.610811  1
  S  S115  1  0.582368  0.792065  0.611044  1
  S  S116  1  0.665226  0.917692  0.611055  1
  S  S117  1  0.251107  0.042770  0.611003  1
  S  S118  1  0.333791  0.167046  0.610984  1
  S  S119  1  0.416845  0.291743  0.610913  1
  S  S120  1  0.500000  0.416560  0.610879  1
  S  S121  1  0.583184  0.541431  0.610795  1
  S  S122  1  0.666192  0.666522  0.610614  1
  S  S123  1  0.746701  0.792652  0.610647  1
  S  S124  1  0.830690  0.918914  0.610641  1
  S  S125  1  0.417126  0.042362  0.611023  1
  S  S126  1  0.500000  0.167059  0.610972  1
  S  S127  1  0.583155  0.291743  0.610913  1
  S  S128  1  0.666370  0.416358  0.610833  1
  S  S129  1  0.749608  0.541160  0.610602  1
  S  S130  1  0.833229  0.666587  0.609604  1
  S  S131  1  0.910184  0.794989  0.610986  1
  S  S132  1  0.000000  0.916864  0.609627  1
  S  S133  1  0.582874  0.042362  0.611023  1
  S  S134  1  0.666209  0.167046  0.610984  1
  S  S135  1  0.749637  0.291240  0.610930  1
  S  S136  1  0.832794  0.415233  0.610944  1
  S  S137  1  0.915818  0.538469  0.610609  1
  S  S138  1  0.000000  0.660109  0.610859  1
  S  S139  1  0.748893  0.042770  0.611003  1
  S  S140  1  0.833103  0.166743  0.610885  1
  S  S141  1  0.916501  0.290932  0.610917  1
  S  S142  1  0.000000  0.414869  0.610971  1
  S  S143  1  0.916404  0.042135  0.610630  1
  S  S144  1  0.000000  0.166600  0.610856  1
