# generated using pymatgen
data_HfW48S95
_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   HfW48S95
_chemical_formula_sum   'Hf1 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
  Hf  Hf1  1  0.056018  0.808502  0.363740  1
  W  W2  1  0.002039  0.748001  0.513432  1
  W  W3  1  0.085762  0.875449  0.515823  1
  W  W4  1  -0.000034  0.500470  0.501422  1
  W  W5  1  0.082793  0.626602  0.505565  1
  W  W6  1  0.161874  0.751937  0.508489  1
  W  W7  1  0.248214  0.874609  0.505041  1
  W  W8  1  0.000312  0.250269  0.500498  1
  W  W9  1  0.083347  0.375392  0.500762  1
  W  W10  1  0.166931  0.500437  0.501043  1
  W  W11  1  0.249064  0.626157  0.500617  1
  W  W12  1  0.331803  0.750110  0.499670  1
  W  W13  1  0.416799  0.874345  0.498951  1
  W  W14  1  0.001325  -0.000145  0.502775  1
  W  W15  1  0.083709  0.124778  0.501210  1
  W  W16  1  0.166955  0.250017  0.500414  1
  W  W17  1  0.249900  0.375449  0.499659  1
  W  W18  1  0.332874  0.500664  0.498593  1
  W  W19  1  0.416447  0.625187  0.497569  1
  W  W20  1  0.499586  0.749877  0.496870  1
  W  W21  1  0.583672  0.874240  0.497232  1
  W  W22  1  0.166389  0.999175  0.503062  1
  W  W23  1  0.249794  0.124917  0.500306  1
  W  W24  1  0.333248  0.249769  0.499154  1
  W  W25  1  0.416802  0.375035  0.498132  1
  W  W26  1  0.499921  0.500291  0.497153  1
  W  W27  1  0.583119  0.624994  0.496517  1
  W  W28  1  0.667215  0.749619  0.496636  1
  W  W29  1  0.751348  0.874074  0.498337  1
  W  W30  1  0.333187  0.999511  0.500592  1
  W  W31  1  0.416984  0.124291  0.498965  1
  W  W32  1  0.500141  0.249769  0.498156  1
  W  W33  1  0.583308  0.374872  0.497556  1
  W  W34  1  0.666904  0.500049  0.497247  1
  W  W35  1  0.750315  0.625033  0.497622  1
  W  W36  1  0.834493  0.749358  0.499554  1
  W  W37  1  0.917772  0.874507  0.503639  1
  W  W38  1  0.500193  0.999329  0.498419  1
  W  W39  1  0.583732  0.124115  0.498255  1
  W  W40  1  0.667333  0.249502  0.498232  1
  W  W41  1  0.750293  0.375133  0.498275  1
  W  W42  1  0.833226  0.500301  0.498866  1
  W  W43  1  0.917289  0.625657  0.501584  1
  W  W44  1  0.667696  0.999092  0.498190  1
  W  W45  1  0.750843  0.124514  0.498870  1
  W  W46  1  0.833755  0.249681  0.499308  1
  W  W47  1  0.917171  0.375172  0.499903  1
  W  W48  1  0.834774  0.999091  0.499902  1
  W  W49  1  0.917536  0.124653  0.500193  1
  S  S50  1  0.164410  0.912933  0.394354  1
  S  S51  1  0.083417  0.543691  0.392497  1
  S  S52  1  0.162889  0.670433  0.393898  1
  S  S53  1  0.243621  0.792430  0.393450  1
  S  S54  1  0.331144  0.915483  0.391275  1
  S  S55  1  0.083658  0.291933  0.390041  1
  S  S56  1  0.166144  0.417365  0.389812  1
  S  S57  1  0.248668  0.543035  0.389307  1
  S  S58  1  0.331701  0.667225  0.388491  1
  S  S59  1  0.414656  0.791564  0.387599  1
  S  S60  1  0.499662  0.916198  0.387379  1
  S  S61  1  0.084152  0.041102  0.391314  1
  S  S62  1  0.166455  0.166436  0.389893  1
  S  S63  1  0.249652  0.291876  0.389262  1
  S  S64  1  0.332823  0.416971  0.388410  1
  S  S65  1  0.415764  0.541879  0.387063  1
  S  S66  1  0.499396  0.666784  0.386099  1
  S  S67  1  0.583483  0.791258  0.386102  1
  S  S68  1  0.667890  0.915813  0.387241  1
  S  S69  1  0.249025  0.040668  0.390770  1
  S  S70  1  0.333058  0.165989  0.389035  1
  S  S71  1  0.416249  0.291313  0.388086  1
  S  S72  1  0.499826  0.416670  0.387107  1
  S  S73  1  0.583496  0.541503  0.386293  1
  S  S74  1  0.667107  0.666396  0.386077  1
  S  S75  1  0.752079  0.791084  0.387215  1
  S  S76  1  0.836029  0.915619  0.389540  1
  S  S77  1  0.415933  0.040689  0.388630  1
  S  S78  1  0.500101  0.166008  0.388068  1
  S  S79  1  0.583803  0.291065  0.387679  1
  S  S80  1  0.666979  0.416407  0.387188  1
  S  S81  1  0.750731  0.541765  0.387019  1
  S  S82  1  0.835017  0.666438  0.388502  1
  S  S83  1  0.923290  0.791512  0.389304  1
  S  S84  1  0.003043  0.913729  0.391380  1
  S  S85  1  0.583992  0.040635  0.387749  1
  S  S86  1  0.667377  0.165811  0.388013  1
  S  S87  1  0.750852  0.291458  0.388165  1
  S  S88  1  0.834320  0.416773  0.388485  1
  S  S89  1  0.917662  0.542603  0.389957  1
  S  S90  1  0.003021  0.669478  0.393744  1
  S  S91  1  0.751733  0.040876  0.388426  1
  S  S92  1  0.834582  0.166097  0.388834  1
  S  S93  1  0.917327  0.291676  0.389327  1
  S  S94  1  0.000521  0.417572  0.390012  1
  S  S95  1  0.918601  0.040778  0.390192  1
  S  S96  1  0.000796  0.166629  0.390031  1
  S  S97  1  0.083063  0.791635  0.625264  1
  S  S98  1  0.170428  0.918662  0.620536  1
  S  S99  1  0.083752  0.541019  0.613004  1
  S  S100  1  0.167790  0.667317  0.615727  1
  S  S101  1  0.250131  0.790521  0.614881  1
  S  S102  1  0.335051  0.916226  0.611679  1
  S  S103  1  0.083720  0.291783  0.611167  1
  S  S104  1  0.167014  0.416806  0.611228  1
  S  S105  1  0.250547  0.542427  0.610771  1
  S  S106  1  0.333956  0.666730  0.609651  1
  S  S107  1  0.416735  0.790963  0.609095  1
  S  S108  1  0.500907  0.915882  0.608788  1
  S  S109  1  0.083535  0.042017  0.613421  1
  S  S110  1  0.167003  0.166774  0.611519  1
  S  S111  1  0.250540  0.291986  0.610233  1
  S  S112  1  0.333917  0.417123  0.609109  1
  S  S113  1  0.416878  0.542042  0.608326  1
  S  S114  1  0.500162  0.666769  0.607618  1
  S  S115  1  0.583633  0.790893  0.607450  1
  S  S116  1  0.667083  0.915493  0.608377  1
  S  S117  1  0.250705  0.042084  0.611803  1
  S  S118  1  0.334026  0.166398  0.609872  1
  S  S119  1  0.416959  0.291655  0.608815  1
  S  S120  1  0.500250  0.417095  0.607999  1
  S  S121  1  0.583441  0.541888  0.607474  1
  S  S122  1  0.666301  0.666564  0.607523  1
  S  S123  1  0.750182  0.790635  0.608790  1
  S  S124  1  0.832969  0.916097  0.611161  1
  S  S125  1  0.417376  0.041092  0.609972  1
  S  S126  1  0.500586  0.166314  0.608750  1
  S  S127  1  0.583749  0.291473  0.608226  1
  S  S128  1  0.666466  0.416826  0.608082  1
  S  S129  1  0.749516  0.542029  0.608690  1
  S  S130  1  0.832395  0.666776  0.610355  1
  S  S131  1  0.914680  0.792089  0.615366  1
  S  S132  1  0.997486  0.917728  0.617655  1
  S  S133  1  0.584128  0.040650  0.608702  1
  S  S134  1  0.666938  0.166035  0.608830  1
  S  S135  1  0.750091  0.291763  0.609005  1
  S  S136  1  0.833142  0.416840  0.609481  1
  S  S137  1  0.915577  0.541471  0.611214  1
  S  S138  1  0.998991  0.663609  0.619431  1
  S  S139  1  0.750573  0.041017  0.609456  1
  S  S140  1  0.833677  0.166304  0.610095  1
  S  S141  1  0.916498  0.291709  0.610513  1
  S  S142  1  0.999845  0.416859  0.611487  1
  S  S143  1  0.917139  0.041594  0.611753  1
  S  S144  1  0.000160  0.166866  0.611348  1
