# 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  0.750109  0.500000  1
  W  W2  1  0.086088  0.877214  0.500000  1
  W  W3  1  0.000000  0.497911  0.500000  1
  W  W4  1  0.084031  0.621725  0.500000  1
  W  W5  1  0.170116  0.751024  0.500000  1
  W  W6  1  0.251842  0.876084  0.500000  1
  W  W7  1  0.000000  0.249621  0.500000  1
  W  W8  1  0.083567  0.373965  0.500000  1
  W  W9  1  0.167557  0.498343  0.500000  1
  W  W10  1  0.250083  0.624840  0.500000  1
  W  W11  1  0.335000  0.750130  0.500000  1
  W  W12  1  0.417260  0.875481  0.500000  1
  W  W13  1  0.000000  0.000196  0.500000  1
  W  W14  1  0.083497  0.125223  0.500000  1
  W  W15  1  0.166957  0.249762  0.500000  1
  W  W16  1  0.250450  0.374347  0.500000  1
  W  W17  1  0.333614  0.499644  0.500000  1
  W  W18  1  0.416878  0.624794  0.500000  1
  W  W19  1  0.500000  0.750072  0.500000  1
  W  W20  1  0.582740  0.875481  0.500000  1
  W  W21  1  0.167827  0.001479  0.500000  1
  W  W22  1  0.250557  0.125567  0.500000  1
  W  W23  1  0.333680  0.250052  0.500000  1
  W  W24  1  0.416834  0.374905  0.500000  1
  W  W25  1  0.500000  0.499799  0.500000  1
  W  W26  1  0.583122  0.624794  0.500000  1
  W  W27  1  0.665000  0.750130  0.500000  1
  W  W28  1  0.748158  0.876084  0.500000  1
  W  W29  1  0.334116  0.000796  0.500000  1
  W  W30  1  0.416912  0.125449  0.500000  1
  W  W31  1  0.500000  0.250190  0.500000  1
  W  W32  1  0.583166  0.374905  0.500000  1
  W  W33  1  0.666386  0.499644  0.500000  1
  W  W34  1  0.749917  0.624840  0.500000  1
  W  W35  1  0.829884  0.751024  0.500000  1
  W  W36  1  0.913912  0.877214  0.500000  1
  W  W37  1  0.500000  0.000564  0.500000  1
  W  W38  1  0.583088  0.125449  0.500000  1
  W  W39  1  0.666320  0.250052  0.500000  1
  W  W40  1  0.749550  0.374347  0.500000  1
  W  W41  1  0.832443  0.498343  0.500000  1
  W  W42  1  0.915969  0.621725  0.500000  1
  W  W43  1  0.665884  0.000797  0.500000  1
  W  W44  1  0.749444  0.125567  0.500000  1
  W  W45  1  0.833043  0.249762  0.500000  1
  W  W46  1  0.916433  0.373965  0.500000  1
  W  W47  1  0.832173  0.001479  0.500000  1
  W  W48  1  0.916503  0.125223  0.500000  1
  S  S49  1  0.088760  0.794462  0.389424  1
  S  S50  1  0.168990  0.918686  0.389385  1
  S  S51  1  0.084097  0.538803  0.389419  1
  S  S52  1  0.166777  0.666561  0.390198  1
  S  S53  1  0.252908  0.792536  0.389387  1
  S  S54  1  0.334594  0.917600  0.388997  1
  S  S55  1  0.083488  0.290992  0.389111  1
  S  S56  1  0.167133  0.415367  0.389052  1
  S  S57  1  0.250347  0.541194  0.389392  1
  S  S58  1  0.333730  0.666524  0.389393  1
  S  S59  1  0.417525  0.792047  0.388978  1
  S  S60  1  0.500000  0.917269  0.389048  1
  S  S61  1  0.083565  0.042078  0.389360  1
  S  S62  1  0.166914  0.166718  0.389134  1
  S  S63  1  0.250341  0.291303  0.389085  1
  S  S64  1  0.333583  0.416377  0.389171  1
  S  S65  1  0.416783  0.541452  0.389218  1
  S  S66  1  0.500000  0.666541  0.389206  1
  S  S67  1  0.582475  0.792047  0.388978  1
  S  S68  1  0.665406  0.917600  0.388997  1
  S  S69  1  0.250999  0.042650  0.388990  1
  S  S70  1  0.333741  0.167021  0.389031  1
  S  S71  1  0.416826  0.291750  0.389090  1
  S  S72  1  0.500000  0.416577  0.389129  1
  S  S73  1  0.583217  0.541452  0.389218  1
  S  S74  1  0.666270  0.666524  0.389393  1
  S  S75  1  0.747092  0.792536  0.389387  1
  S  S76  1  0.831011  0.918686  0.389385  1
  S  S77  1  0.417066  0.042315  0.389008  1
  S  S78  1  0.500000  0.167064  0.389051  1
  S  S79  1  0.583174  0.291750  0.389090  1
  S  S80  1  0.666417  0.416377  0.389171  1
  S  S81  1  0.749653  0.541194  0.389392  1
  S  S82  1  0.833223  0.666561  0.390199  1
  S  S83  1  0.911239  0.794462  0.389424  1
  S  S84  1  -0.000000  0.916895  0.390168  1
  S  S85  1  0.582934  0.042315  0.389008  1
  S  S86  1  0.666259  0.167021  0.389031  1
  S  S87  1  0.749659  0.291303  0.389085  1
  S  S88  1  0.832867  0.415367  0.389052  1
  S  S89  1  0.915903  0.538803  0.389420  1
  S  S90  1  -0.000000  0.661138  0.389545  1
  S  S91  1  0.749001  0.042650  0.388991  1
  S  S92  1  0.833086  0.166718  0.389134  1
  S  S93  1  0.916512  0.290992  0.389111  1
  S  S94  1  0.000000  0.415044  0.389057  1
  S  S95  1  0.916435  0.042078  0.389360  1
  S  S96  1  0.000000  0.166559  0.389162  1
  S  S97  1  0.088760  0.794462  0.610576  1
  S  S98  1  0.168990  0.918686  0.610615  1
  S  S99  1  0.084097  0.538803  0.610580  1
  S  S100  1  0.166777  0.666561  0.609802  1
  S  S101  1  0.252908  0.792536  0.610613  1
  S  S102  1  0.334594  0.917600  0.611003  1
  S  S103  1  0.083488  0.290992  0.610889  1
  S  S104  1  0.167133  0.415367  0.610948  1
  S  S105  1  0.250347  0.541194  0.610608  1
  S  S106  1  0.333730  0.666524  0.610607  1
  S  S107  1  0.417525  0.792047  0.611023  1
  S  S108  1  0.500000  0.917269  0.610952  1
  S  S109  1  0.083565  0.042078  0.610640  1
  S  S110  1  0.166914  0.166718  0.610866  1
  S  S111  1  0.250341  0.291303  0.610915  1
  S  S112  1  0.333583  0.416377  0.610829  1
  S  S113  1  0.416783  0.541452  0.610782  1
  S  S114  1  0.500000  0.666541  0.610794  1
  S  S115  1  0.582475  0.792047  0.611023  1
  S  S116  1  0.665406  0.917600  0.611003  1
  S  S117  1  0.250999  0.042650  0.611010  1
  S  S118  1  0.333741  0.167021  0.610969  1
  S  S119  1  0.416826  0.291750  0.610910  1
  S  S120  1  0.500000  0.416577  0.610871  1
  S  S121  1  0.583217  0.541452  0.610782  1
  S  S122  1  0.666270  0.666524  0.610607  1
  S  S123  1  0.747092  0.792536  0.610613  1
  S  S124  1  0.831011  0.918686  0.610615  1
  S  S125  1  0.417066  0.042315  0.610992  1
  S  S126  1  0.500000  0.167064  0.610949  1
  S  S127  1  0.583174  0.291750  0.610910  1
  S  S128  1  0.666417  0.416377  0.610829  1
  S  S129  1  0.749653  0.541194  0.610608  1
  S  S130  1  0.833223  0.666561  0.609802  1
  S  S131  1  0.911239  0.794462  0.610576  1
  S  S132  1  -0.000000  0.916895  0.609832  1
  S  S133  1  0.582934  0.042315  0.610992  1
  S  S134  1  0.666259  0.167021  0.610969  1
  S  S135  1  0.749659  0.291303  0.610915  1
  S  S136  1  0.832867  0.415367  0.610948  1
  S  S137  1  0.915903  0.538803  0.610580  1
  S  S138  1  -0.000000  0.661138  0.610455  1
  S  S139  1  0.749001  0.042650  0.611010  1
  S  S140  1  0.833086  0.166718  0.610866  1
  S  S141  1  0.916512  0.290992  0.610889  1
  S  S142  1  0.000000  0.415044  0.610942  1
  S  S143  1  0.916435  0.042078  0.610640  1
  S  S144  1  0.000000  0.166559  0.610838  1
