# 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  0.060137  0.803422  0.370174  1
  W  W2  1  -0.000129  0.748576  0.517150  1
  W  W3  1  0.084766  0.875739  0.517409  1
  W  W4  1  0.000071  0.500044  0.500947  1
  W  W5  1  0.083217  0.625520  0.506195  1
  W  W6  1  0.162813  0.751902  0.509108  1
  W  W7  1  0.249608  0.874764  0.506179  1
  W  W8  1  0.000342  0.249955  0.498763  1
  W  W9  1  0.083541  0.375114  0.499288  1
  W  W10  1  0.166841  0.500184  0.500364  1
  W  W11  1  0.248994  0.625960  0.501087  1
  W  W12  1  0.331959  0.750224  0.501035  1
  W  W13  1  0.416808  0.874675  0.499979  1
  W  W14  1  0.001268  -0.000891  0.502728  1
  W  W15  1  0.083740  0.124827  0.500272  1
  W  W16  1  0.166929  0.250001  0.498929  1
  W  W17  1  0.250114  0.375100  0.498334  1
  W  W18  1  0.333024  0.500444  0.498032  1
  W  W19  1  0.416216  0.625157  0.498137  1
  W  W20  1  0.499545  0.749848  0.498194  1
  W  W21  1  0.583642  0.874635  0.498164  1
  W  W22  1  0.166648  -0.000714  0.503816  1
  W  W23  1  0.250215  0.124830  0.499555  1
  W  W24  1  0.333539  0.249982  0.497766  1
  W  W25  1  0.416680  0.375113  0.496906  1
  W  W26  1  0.499817  0.500076  0.496763  1
  W  W27  1  0.583141  0.624965  0.497378  1
  W  W28  1  0.666867  0.749698  0.498304  1
  W  W29  1  0.750728  0.874401  0.499585  1
  W  W30  1  0.333591  -0.000126  0.500802  1
  W  W31  1  0.416963  0.124852  0.498007  1
  W  W32  1  0.500225  0.249923  0.496702  1
  W  W33  1  0.583439  0.375001  0.496279  1
  W  W34  1  0.666661  0.500024  0.497036  1
  W  W35  1  0.750079  0.624925  0.498940  1
  W  W36  1  0.834619  0.749550  0.502174  1
  W  W37  1  0.917476  0.874517  0.505854  1
  W  W38  1  0.500319  -0.000288  0.498302  1
  W  W39  1  0.583759  0.124760  0.497146  1
  W  W40  1  0.667012  0.249879  0.496608  1
  W  W41  1  0.750225  0.374963  0.497034  1
  W  W42  1  0.833431  0.500093  0.498677  1
  W  W43  1  0.917132  0.625479  0.503161  1
  W  W44  1  0.667271  -0.000425  0.497929  1
  W  W45  1  0.750578  0.124715  0.497471  1
  W  W46  1  0.833746  0.249865  0.497545  1
  W  W47  1  0.916924  0.375032  0.498513  1
  W  W48  1  0.834309  -0.000435  0.499667  1
  W  W49  1  0.917311  0.124684  0.498796  1
  S  S50  1  0.164577  0.912584  0.396762  1
  S  S51  1  0.083249  0.543446  0.392089  1
  S  S52  1  0.162804  0.670533  0.394274  1
  S  S53  1  0.244224  0.792579  0.394279  1
  S  S54  1  0.331648  0.915803  0.391886  1
  S  S55  1  0.083650  0.291825  0.388251  1
  S  S56  1  0.166475  0.417302  0.388548  1
  S  S57  1  0.248790  0.543086  0.389006  1
  S  S58  1  0.331554  0.667531  0.389328  1
  S  S59  1  0.414868  0.791644  0.388934  1
  S  S60  1  0.499640  0.916144  0.388012  1
  S  S61  1  0.084256  0.040477  0.391511  1
  S  S62  1  0.166781  0.166200  0.388869  1
  S  S63  1  0.249846  0.291682  0.387560  1
  S  S64  1  0.332789  0.417115  0.387019  1
  S  S65  1  0.415917  0.542134  0.386774  1
  S  S66  1  0.499354  0.666830  0.387042  1
  S  S67  1  0.583319  0.791335  0.387500  1
  S  S68  1  0.667721  0.915883  0.387788  1
  S  S69  1  0.249103  0.040292  0.390746  1
  S  S70  1  0.333044  0.166167  0.387694  1
  S  S71  1  0.416477  0.291575  0.386341  1
  S  S72  1  0.499794  0.416763  0.385806  1
  S  S73  1  0.583290  0.541853  0.386213  1
  S  S74  1  0.667179  0.666631  0.387364  1
  S  S75  1  0.752067  0.790961  0.389385  1
  S  S76  1  0.835787  0.915370  0.391030  1
  S  S77  1  0.416151  0.040977  0.388223  1
  S  S78  1  0.500059  0.166205  0.386510  1
  S  S79  1  0.583557  0.291472  0.385736  1
  S  S80  1  0.667082  0.416776  0.385960  1
  S  S81  1  0.750656  0.542009  0.387361  1
  S  S82  1  0.834920  0.666817  0.390619  1
  S  S83  1  0.923089  0.791573  0.392721  1
  S  S84  1  0.003389  0.911924  0.393022  1
  S  S85  1  0.583692  0.041008  0.387062  1
  S  S86  1  0.667254  0.166208  0.386321  1
  S  S87  1  0.750681  0.291545  0.386277  1
  S  S88  1  0.834090  0.417026  0.387303  1
  S  S89  1  0.917717  0.543052  0.390228  1
  S  S90  1  0.003047  0.670333  0.396495  1
  S  S91  1  0.751329  0.040809  0.387617  1
  S  S92  1  0.834357  0.166165  0.387190  1
  S  S93  1  0.917403  0.291736  0.387494  1
  S  S94  1  0.000475  0.417384  0.388775  1
  S  S95  1  0.918724  0.040237  0.389761  1
  S  S96  1  0.000889  0.166208  0.388525  1
  S  S97  1  0.083287  0.791568  0.626383  1
  S  S98  1  0.171171  0.918739  0.621071  1
  S  S99  1  0.083794  0.540014  0.612953  1
  S  S100  1  0.167505  0.666452  0.616192  1
  S  S101  1  0.250701  0.791075  0.616111  1
  S  S102  1  0.335559  0.917071  0.612715  1
  S  S103  1  0.083576  0.291600  0.609707  1
  S  S104  1  0.167250  0.416253  0.610079  1
  S  S105  1  0.250594  0.541761  0.610394  1
  S  S106  1  0.333668  0.666477  0.610397  1
  S  S107  1  0.416941  0.791205  0.610296  1
  S  S108  1  0.500935  0.916558  0.609422  1
  S  S109  1  0.083341  0.042340  0.612982  1
  S  S110  1  0.167218  0.167020  0.610347  1
  S  S111  1  0.250643  0.291725  0.609064  1
  S  S112  1  0.333833  0.416795  0.608373  1
  S  S113  1  0.416893  0.541583  0.608292  1
  S  S114  1  0.499925  0.666387  0.608561  1
  S  S115  1  0.583235  0.791301  0.608779  1
  S  S116  1  0.666696  0.916445  0.609097  1
  S  S117  1  0.251018  0.042478  0.611899  1
  S  S118  1  0.334122  0.166966  0.609057  1
  S  S119  1  0.417222  0.291812  0.607771  1
  S  S120  1  0.500232  0.416622  0.607252  1
  S  S121  1  0.583106  0.541445  0.607681  1
  S  S122  1  0.666071  0.666347  0.608885  1
  S  S123  1  0.749452  0.790982  0.610392  1
  S  S124  1  0.832173  0.917114  0.611925  1
  S  S125  1  0.417803  0.042059  0.609689  1
  S  S126  1  0.500651  0.166834  0.607905  1
  S  S127  1  0.583597  0.291718  0.607112  1
  S  S128  1  0.666525  0.416500  0.607373  1
  S  S129  1  0.749404  0.541241  0.608899  1
  S  S130  1  0.832183  0.666265  0.612056  1
  S  S131  1  0.913273  0.792905  0.619029  1
  S  S132  1  -0.003015  0.918320  0.619298  1
  S  S133  1  0.583933  0.041660  0.608355  1
  S  S134  1  0.667001  0.166705  0.607663  1
  S  S135  1  0.750006  0.291572  0.607716  1
  S  S136  1  0.832985  0.416362  0.608721  1
  S  S137  1  0.915811  0.540729  0.611392  1
  S  S138  1  -0.000267  0.662275  0.620770  1
  S  S139  1  0.750136  0.041780  0.608867  1
  S  S140  1  0.833419  0.166668  0.608548  1
  S  S141  1  0.916566  0.291535  0.608976  1
  S  S142  1  -0.000105  0.416042  0.610370  1
  S  S143  1  0.917023  0.042085  0.610788  1
  S  S144  1  -0.000012  0.166888  0.610004  1
