# 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  0.058261  0.807360  0.361640  1
  W  W2  1  0.002150  0.748170  0.513206  1
  W  W3  1  0.085681  0.875256  0.515394  1
  W  W4  1  0.000039  0.500175  0.501556  1
  W  W5  1  0.082928  0.626360  0.505942  1
  W  W6  1  0.162016  0.751848  0.510003  1
  W  W7  1  0.248534  0.874628  0.505355  1
  W  W8  1  0.000334  0.250256  0.500534  1
  W  W9  1  0.083502  0.375421  0.500900  1
  W  W10  1  0.166974  0.500385  0.501276  1
  W  W11  1  0.248988  0.625932  0.501003  1
  W  W12  1  0.331871  0.750209  0.499960  1
  W  W13  1  0.416727  0.874343  0.498956  1
  W  W14  1  0.001425  0.999886  0.502856  1
  W  W15  1  0.083781  0.125075  0.501283  1
  W  W16  1  0.166878  0.250187  0.500504  1
  W  W17  1  0.250049  0.375249  0.499754  1
  W  W18  1  0.333070  0.500577  0.498656  1
  W  W19  1  0.416433  0.625079  0.497647  1
  W  W20  1  0.499528  0.749712  0.496835  1
  W  W21  1  0.583737  0.874340  0.497037  1
  W  W22  1  0.166225  0.999316  0.503114  1
  W  W23  1  0.250022  0.124929  0.500300  1
  W  W24  1  0.333506  0.249923  0.499152  1
  W  W25  1  0.416742  0.375061  0.498124  1
  W  W26  1  0.499859  0.500015  0.497166  1
  W  W27  1  0.583149  0.624893  0.496526  1
  W  W28  1  0.667055  0.749557  0.496588  1
  W  W29  1  0.751221  0.874093  0.498061  1
  W  W30  1  0.333482  0.999671  0.500537  1
  W  W31  1  0.416886  0.124477  0.498840  1
  W  W32  1  0.500163  0.249663  0.498076  1
  W  W33  1  0.583398  0.374901  0.497522  1
  W  W34  1  0.666714  0.499968  0.497261  1
  W  W35  1  0.750151  0.624821  0.497655  1
  W  W36  1  0.834473  0.749258  0.499648  1
  W  W37  1  0.917618  0.874569  0.503538  1
  W  W38  1  0.500253  0.999327  0.498222  1
  W  W39  1  0.583803  0.124377  0.498046  1
  W  W40  1  0.667056  0.249661  0.498083  1
  W  W41  1  0.750211  0.374936  0.498229  1
  W  W42  1  0.833304  0.500183  0.498884  1
  W  W43  1  0.917147  0.625691  0.501610  1
  W  W44  1  0.667399  0.999271  0.497903  1
  W  W45  1  0.750724  0.124556  0.498629  1
  W  W46  1  0.833740  0.249904  0.499194  1
  W  W47  1  0.916968  0.375220  0.499939  1
  W  W48  1  0.834673  0.999294  0.499630  1
  W  W49  1  0.917310  0.124830  0.500152  1
  S  S50  1  0.164588  0.912894  0.394590  1
  S  S51  1  0.083414  0.543551  0.392733  1
  S  S52  1  0.162856  0.670701  0.394577  1
  S  S53  1  0.243177  0.792293  0.394078  1
  S  S54  1  0.331161  0.915614  0.391336  1
  S  S55  1  0.083581  0.292079  0.389994  1
  S  S56  1  0.166370  0.417314  0.389939  1
  S  S57  1  0.248755  0.542846  0.389440  1
  S  S58  1  0.331497  0.667234  0.388832  1
  S  S59  1  0.414704  0.791508  0.387607  1
  S  S60  1  0.499607  0.916130  0.387246  1
  S  S61  1  0.084068  0.041374  0.391460  1
  S  S62  1  0.166658  0.166662  0.389958  1
  S  S63  1  0.249764  0.291785  0.389147  1
  S  S64  1  0.332779  0.416950  0.388262  1
  S  S65  1  0.415909  0.541790  0.386937  1
  S  S66  1  0.499339  0.666535  0.386014  1
  S  S67  1  0.583288  0.791240  0.386021  1
  S  S68  1  0.667862  0.915954  0.386953  1
  S  S69  1  0.249077  0.040666  0.390801  1
  S  S70  1  0.333043  0.166214  0.388822  1
  S  S71  1  0.416424  0.291407  0.387825  1
  S  S72  1  0.499817  0.416457  0.386856  1
  S  S73  1  0.583304  0.541397  0.386170  1
  S  S74  1  0.667083  0.666263  0.386019  1
  S  S75  1  0.751971  0.790906  0.387226  1
  S  S76  1  0.835831  0.915793  0.389380  1
  S  S77  1  0.416126  0.040901  0.388364  1
  S  S78  1  0.500059  0.166047  0.387705  1
  S  S79  1  0.583592  0.291192  0.387328  1
  S  S80  1  0.667013  0.416369  0.386969  1
  S  S81  1  0.750624  0.541480  0.387001  1
  S  S82  1  0.834796  0.666359  0.388601  1
  S  S83  1  0.923040  0.791461  0.389768  1
  S  S84  1  0.002993  0.913835  0.391681  1
  S  S85  1  0.583749  0.040930  0.387363  1
  S  S86  1  0.667376  0.166059  0.387625  1
  S  S87  1  0.750711  0.291407  0.387840  1
  S  S88  1  0.834150  0.416739  0.388342  1
  S  S89  1  0.917807  0.542515  0.390060  1
  S  S90  1  0.003232  0.669467  0.393959  1
  S  S91  1  0.751543  0.040971  0.388124  1
  S  S92  1  0.834405  0.166347  0.388630  1
  S  S93  1  0.917416  0.291808  0.389207  1
  S  S94  1  0.000554  0.417326  0.389983  1
  S  S95  1  0.918726  0.040968  0.390224  1
  S  S96  1  0.000782  0.166724  0.390018  1
  S  S97  1  0.082742  0.791827  0.625543  1
  S  S98  1  0.170381  0.918778  0.620115  1
  S  S99  1  0.083702  0.540800  0.613235  1
  S  S100  1  0.167885  0.666866  0.616440  1
  S  S101  1  0.250524  0.790663  0.615557  1
  S  S102  1  0.335235  0.916455  0.611749  1
  S  S103  1  0.083618  0.291871  0.611400  1
  S  S104  1  0.167275  0.416703  0.611462  1
  S  S105  1  0.250754  0.542091  0.611071  1
  S  S106  1  0.334022  0.666659  0.609734  1
  S  S107  1  0.417004  0.790992  0.609216  1
  S  S108  1  0.500965  0.915871  0.608663  1
  S  S109  1  0.083494  0.042312  0.613435  1
  S  S110  1  0.167271  0.166973  0.611571  1
  S  S111  1  0.250690  0.291860  0.610470  1
  S  S112  1  0.333940  0.417075  0.609331  1
  S  S113  1  0.417080  0.541929  0.608499  1
  S  S114  1  0.500168  0.666551  0.607693  1
  S  S115  1  0.583475  0.790969  0.607309  1
  S  S116  1  0.667098  0.915701  0.608133  1
  S  S117  1  0.250806  0.042107  0.611704  1
  S  S118  1  0.334082  0.166583  0.609988  1
  S  S119  1  0.417194  0.291722  0.609004  1
  S  S120  1  0.500259  0.416867  0.608214  1
  S  S121  1  0.583255  0.541779  0.607592  1
  S  S122  1  0.666251  0.666475  0.607557  1
  S  S123  1  0.749945  0.790619  0.608586  1
  S  S124  1  0.832718  0.916285  0.610834  1
  S  S125  1  0.417668  0.041310  0.609932  1
  S  S126  1  0.500605  0.166298  0.608825  1
  S  S127  1  0.583584  0.291550  0.608377  1
  S  S128  1  0.666503  0.416749  0.608242  1
  S  S129  1  0.749393  0.541724  0.608716  1
  S  S130  1  0.832155  0.666639  0.610344  1
  S  S131  1  0.914677  0.792162  0.615209  1
  S  S132  1  0.997445  0.917664  0.617398  1
  S  S133  1  0.583966  0.040907  0.608606  1
  S  S134  1  0.666958  0.166224  0.608792  1
  S  S135  1  0.749919  0.291653  0.609107  1
  S  S136  1  0.832905  0.416789  0.609628  1
  S  S137  1  0.915617  0.541408  0.611178  1
  S  S138  1  0.998878  0.663568  0.619121  1
  S  S139  1  0.750338  0.041082  0.609198  1
  S  S140  1  0.833384  0.166526  0.609999  1
  S  S141  1  0.916481  0.291771  0.610607  1
  S  S142  1  0.999796  0.416591  0.611735  1
  S  S143  1  0.917051  0.041810  0.611533  1
  S  S144  1  0.000059  0.166951  0.611408  1
