# generated using pymatgen
data_HfW47S96
_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   HfW47S96
_chemical_formula_sum   'Hf1 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
  Hf  Hf1  1  -0.000000  0.749996  0.500000  1
  W  W2  1  0.084932  0.876385  0.500000  1
  W  W3  1  0.000000  0.498795  0.500000  1
  W  W4  1  0.083905  0.623094  0.500000  1
  W  W5  1  0.168803  0.750545  0.500000  1
  W  W6  1  0.251046  0.875628  0.500000  1
  W  W7  1  -0.000000  0.249530  0.500000  1
  W  W8  1  0.083405  0.374206  0.500000  1
  W  W9  1  0.166761  0.499005  0.500000  1
  W  W10  1  0.250069  0.625002  0.500000  1
  W  W11  1  0.334187  0.750523  0.500000  1
  W  W12  1  0.417079  0.875497  0.500000  1
  W  W13  1  0.000000  0.000003  0.500000  1
  W  W14  1  0.083446  0.124870  0.500000  1
  W  W15  1  0.166772  0.249655  0.500000  1
  W  W16  1  0.250127  0.374561  0.500000  1
  W  W17  1  0.333368  0.499915  0.500000  1
  W  W18  1  0.416739  0.625157  0.500000  1
  W  W19  1  0.500000  0.750367  0.500000  1
  W  W20  1  0.582921  0.875497  0.500000  1
  W  W21  1  0.167576  0.000515  0.500000  1
  W  W22  1  0.250353  0.125186  0.500000  1
  W  W23  1  0.333481  0.249964  0.500000  1
  W  W24  1  0.416699  0.374994  0.500000  1
  W  W25  1  0.500000  0.500070  0.500000  1
  W  W26  1  0.583261  0.625157  0.500000  1
  W  W27  1  0.665813  0.750523  0.500000  1
  W  W28  1  0.748954  0.875628  0.500000  1
  W  W29  1  0.333875  0.000466  0.500000  1
  W  W30  1  0.416835  0.125237  0.500000  1
  W  W31  1  0.500000  0.250093  0.500000  1
  W  W32  1  0.583301  0.374994  0.500000  1
  W  W33  1  0.666632  0.499915  0.500000  1
  W  W34  1  0.749931  0.625002  0.500000  1
  W  W35  1  0.831197  0.750545  0.500000  1
  W  W36  1  0.915068  0.876385  0.500000  1
  W  W37  1  0.500000  0.000410  0.500000  1
  W  W38  1  0.583165  0.125237  0.500000  1
  W  W39  1  0.666519  0.249964  0.500000  1
  W  W40  1  0.749873  0.374561  0.500000  1
  W  W41  1  0.833239  0.499005  0.500000  1
  W  W42  1  0.916095  0.623094  0.500000  1
  W  W43  1  0.666125  0.000466  0.500000  1
  W  W44  1  0.749647  0.125186  0.500000  1
  W  W45  1  0.833228  0.249655  0.500000  1
  W  W46  1  0.916595  0.374206  0.500000  1
  W  W47  1  0.832424  0.000515  0.500000  1
  W  W48  1  0.916554  0.124870  0.500000  1
  S  S49  1  0.087359  0.793710  0.386972  1
  S  S50  1  0.167871  0.917570  0.389030  1
  S  S51  1  0.083612  0.540246  0.389070  1
  S  S52  1  0.166621  0.666698  0.389929  1
  S  S53  1  0.251426  0.792200  0.389032  1
  S  S54  1  0.334005  0.917195  0.389101  1
  S  S55  1  0.083362  0.291095  0.389198  1
  S  S56  1  0.166774  0.415908  0.389198  1
  S  S57  1  0.249961  0.541506  0.389410  1
  S  S58  1  0.333454  0.666868  0.389384  1
  S  S59  1  0.417099  0.792119  0.389093  1
  S  S60  1  0.500000  0.917159  0.389056  1
  S  S61  1  0.083531  0.041603  0.389349  1
  S  S62  1  0.166768  0.166488  0.389234  1
  S  S63  1  0.250078  0.291363  0.389213  1
  S  S64  1  0.333345  0.416590  0.389312  1
  S  S65  1  0.416657  0.541761  0.389341  1
  S  S66  1  0.500000  0.666863  0.389300  1
  S  S67  1  0.582901  0.792119  0.389093  1
  S  S68  1  0.665995  0.917195  0.389102  1
  S  S69  1  0.250597  0.042070  0.389121  1
  S  S70  1  0.333550  0.166797  0.389171  1
  S  S71  1  0.416712  0.291728  0.389256  1
  S  S72  1  0.500000  0.416737  0.389307  1
  S  S73  1  0.583343  0.541761  0.389341  1
  S  S74  1  0.666546  0.666868  0.389384  1
  S  S75  1  0.748574  0.792200  0.389032  1
  S  S76  1  0.832129  0.917570  0.389030  1
  S  S77  1  0.416912  0.042034  0.389095  1
  S  S78  1  0.500000  0.166860  0.389172  1
  S  S79  1  0.583288  0.291728  0.389256  1
  S  S80  1  0.666655  0.416590  0.389312  1
  S  S81  1  0.750039  0.541506  0.389410  1
  S  S82  1  0.833379  0.666698  0.389929  1
  S  S83  1  0.912641  0.793710  0.386972  1
  S  S84  1  -0.000000  0.916595  0.389905  1
  S  S85  1  0.583088  0.042034  0.389095  1
  S  S86  1  0.666450  0.166797  0.389171  1
  S  S87  1  0.749922  0.291363  0.389213  1
  S  S88  1  0.833226  0.415908  0.389199  1
  S  S89  1  0.916388  0.540246  0.389070  1
  S  S90  1  -0.000000  0.662605  0.386985  1
  S  S91  1  0.749403  0.042070  0.389121  1
  S  S92  1  0.833232  0.166488  0.389234  1
  S  S93  1  0.916638  0.291095  0.389198  1
  S  S94  1  -0.000000  0.415720  0.389188  1
  S  S95  1  0.916469  0.041603  0.389349  1
  S  S96  1  -0.000000  0.166341  0.389251  1
  S  S97  1  0.087359  0.793710  0.613028  1
  S  S98  1  0.167871  0.917570  0.610971  1
  S  S99  1  0.083612  0.540246  0.610930  1
  S  S100  1  0.166621  0.666698  0.610072  1
  S  S101  1  0.251426  0.792200  0.610969  1
  S  S102  1  0.334005  0.917195  0.610899  1
  S  S103  1  0.083362  0.291095  0.610802  1
  S  S104  1  0.166774  0.415908  0.610801  1
  S  S105  1  0.249961  0.541506  0.610590  1
  S  S106  1  0.333454  0.666868  0.610616  1
  S  S107  1  0.417099  0.792119  0.610907  1
  S  S108  1  0.500000  0.917159  0.610944  1
  S  S109  1  0.083531  0.041603  0.610651  1
  S  S110  1  0.166768  0.166488  0.610766  1
  S  S111  1  0.250078  0.291363  0.610787  1
  S  S112  1  0.333345  0.416590  0.610688  1
  S  S113  1  0.416656  0.541761  0.610659  1
  S  S114  1  0.500000  0.666863  0.610700  1
  S  S115  1  0.582901  0.792119  0.610907  1
  S  S116  1  0.665995  0.917195  0.610899  1
  S  S117  1  0.250597  0.042070  0.610879  1
  S  S118  1  0.333550  0.166797  0.610828  1
  S  S119  1  0.416712  0.291728  0.610744  1
  S  S120  1  0.500000  0.416737  0.610693  1
  S  S121  1  0.583343  0.541761  0.610659  1
  S  S122  1  0.666546  0.666868  0.610617  1
  S  S123  1  0.748574  0.792200  0.610969  1
  S  S124  1  0.832129  0.917570  0.610971  1
  S  S125  1  0.416912  0.042034  0.610905  1
  S  S126  1  0.500000  0.166860  0.610828  1
  S  S127  1  0.583288  0.291728  0.610744  1
  S  S128  1  0.666655  0.416590  0.610688  1
  S  S129  1  0.750039  0.541506  0.610590  1
  S  S130  1  0.833379  0.666698  0.610072  1
  S  S131  1  0.912641  0.793710  0.613029  1
  S  S132  1  0.000000  0.916595  0.610095  1
  S  S133  1  0.583088  0.042034  0.610905  1
  S  S134  1  0.666450  0.166797  0.610828  1
  S  S135  1  0.749922  0.291363  0.610787  1
  S  S136  1  0.833226  0.415908  0.610801  1
  S  S137  1  0.916388  0.540246  0.610931  1
  S  S138  1  0.000000  0.662605  0.613015  1
  S  S139  1  0.749403  0.042070  0.610879  1
  S  S140  1  0.833232  0.166488  0.610766  1
  S  S141  1  0.916638  0.291095  0.610802  1
  S  S142  1  0.000000  0.415719  0.610812  1
  S  S143  1  0.916469  0.041603  0.610651  1
  S  S144  1  0.000000  0.166341  0.610749  1
