# generated using pymatgen
data_PbW48S95
_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   PbW48S95
_chemical_formula_sum   'Pb1 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
  Pb  Pb1  1  0.083333  0.791750  0.316239  1
  W  W2  1  0.002821  0.751563  0.509760  1
  W  W3  1  0.083333  0.872180  0.509682  1
  W  W4  1  0.000001  0.501089  0.500641  1
  W  W5  1  0.083334  0.627320  0.504541  1
  W  W6  1  0.163847  0.751563  0.509759  1
  W  W7  1  0.248017  0.873968  0.504335  1
  W  W8  1  0.000089  0.250279  0.499087  1
  W  W9  1  0.083333  0.375806  0.499658  1
  W  W10  1  0.166666  0.501089  0.500640  1
  W  W11  1  0.249574  0.626136  0.500862  1
  W  W12  1  0.332292  0.749873  0.500664  1
  W  W13  1  0.416116  0.874387  0.500361  1
  W  W14  1  0.000714  -0.000803  0.500772  1
  W  W15  1  0.083333  0.124989  0.499219  1
  W  W16  1  0.166578  0.250279  0.499087  1
  W  W17  1  0.249858  0.375565  0.499395  1
  W  W18  1  0.333126  0.500656  0.499297  1
  W  W19  1  0.416596  0.625110  0.498981  1
  W  W20  1  0.499727  0.749741  0.498882  1
  W  W21  1  0.583333  0.874456  0.499434  1
  W  W22  1  0.165952  -0.000803  0.500773  1
  W  W23  1  0.249578  0.124631  0.499287  1
  W  W24  1  0.333081  0.249969  0.499224  1
  W  W25  1  0.416523  0.375199  0.499160  1
  W  W26  1  0.499929  0.500158  0.498722  1
  W  W27  1  0.583333  0.625042  0.498427  1
  W  W28  1  0.666940  0.749741  0.498882  1
  W  W29  1  0.750550  0.874387  0.500361  1
  W  W30  1  0.332619  -0.000565  0.500522  1
  W  W31  1  0.416340  0.124511  0.499622  1
  W  W32  1  0.499863  0.249734  0.499451  1
  W  W33  1  0.583333  0.374984  0.499109  1
  W  W34  1  0.666738  0.500158  0.498722  1
  W  W35  1  0.750071  0.625110  0.498981  1
  W  W36  1  0.834375  0.749873  0.500664  1
  W  W37  1  0.918649  0.873968  0.504336  1
  W  W38  1  0.499689  -0.000695  0.499985  1
  W  W39  1  0.583333  0.124398  0.499786  1
  W  W40  1  0.666803  0.249734  0.499451  1
  W  W41  1  0.750144  0.375199  0.499160  1
  W  W42  1  0.833541  0.500657  0.499297  1
  W  W43  1  0.917092  0.626136  0.500861  1
  W  W44  1  0.666978  -0.000695  0.499985  1
  W  W45  1  0.750327  0.124511  0.499622  1
  W  W46  1  0.833585  0.249969  0.499224  1
  W  W47  1  0.916808  0.375565  0.499394  1
  W  W48  1  0.834047  -0.000565  0.500522  1
  W  W49  1  0.917089  0.124631  0.499287  1
  S  S50  1  0.164500  0.912674  0.393665  1
  S  S51  1  0.083333  0.544217  0.391597  1
  S  S52  1  0.163756  0.670481  0.393780  1
  S  S53  1  0.244989  0.792053  0.393687  1
  S  S54  1  0.331252  0.915424  0.391362  1
  S  S55  1  0.083333  0.292403  0.388728  1
  S  S56  1  0.166494  0.417947  0.389318  1
  S  S57  1  0.249272  0.542994  0.389543  1
  S  S58  1  0.332556  0.667104  0.389394  1
  S  S59  1  0.415428  0.791529  0.389197  1
  S  S60  1  0.499378  0.916044  0.389251  1
  S  S61  1  0.083333  0.040962  0.389539  1
  S  S62  1  0.166599  0.166632  0.388504  1
  S  S63  1  0.249901  0.292074  0.388694  1
  S  S64  1  0.333077  0.417206  0.388746  1
  S  S65  1  0.416333  0.541897  0.388195  1
  S  S66  1  0.499716  0.666714  0.387841  1
  S  S67  1  0.583333  0.791468  0.388265  1
  S  S68  1  0.667289  0.916044  0.389251  1
  S  S69  1  0.249315  0.040542  0.389494  1
  S  S70  1  0.333100  0.166266  0.388875  1
  S  S71  1  0.416556  0.291579  0.388886  1
  S  S72  1  0.499908  0.416631  0.388475  1
  S  S73  1  0.583333  0.541685  0.387913  1
  S  S74  1  0.666951  0.666714  0.387841  1
  S  S75  1  0.751239  0.791529  0.389197  1
  S  S76  1  0.835415  0.915424  0.391362  1
  S  S77  1  0.416061  0.040775  0.389489  1
  S  S78  1  0.499901  0.166062  0.389234  1
  S  S79  1  0.583333  0.291333  0.388993  1
  S  S80  1  0.666759  0.416631  0.388475  1
  S  S81  1  0.750334  0.541897  0.388195  1
  S  S82  1  0.834111  0.667104  0.389395  1
  S  S83  1  0.921678  0.792053  0.393687  1
  S  S84  1  0.002167  0.912674  0.393665  1
  S  S85  1  0.583333  0.040830  0.389481  1
  S  S86  1  0.666766  0.166062  0.389234  1
  S  S87  1  0.750110  0.291579  0.388886  1
  S  S88  1  0.833590  0.417206  0.388746  1
  S  S89  1  0.917395  0.542994  0.389543  1
  S  S90  1  0.002912  0.670482  0.393780  1
  S  S91  1  0.750606  0.040775  0.389489  1
  S  S92  1  0.833567  0.166266  0.388874  1
  S  S93  1  0.916766  0.292074  0.388694  1
  S  S94  1  0.000173  0.417947  0.389318  1
  S  S95  1  0.917352  0.040542  0.389494  1
  S  S96  1  0.000068  0.166632  0.388504  1
  S  S97  1  0.083334  0.791777  0.623092  1
  S  S98  1  0.165897  0.917490  0.616007  1
  S  S99  1  0.083334  0.541979  0.612235  1
  S  S100  1  0.167947  0.667084  0.616154  1
  S  S101  1  0.250553  0.790676  0.615992  1
  S  S102  1  0.333498  0.916463  0.611978  1
  S  S103  1  0.083333  0.292055  0.609730  1
  S  S104  1  0.166760  0.417198  0.610479  1
  S  S105  1  0.250435  0.542371  0.610973  1
  S  S106  1  0.333838  0.666588  0.610878  1
  S  S107  1  0.416703  0.790950  0.610618  1
  S  S108  1  0.500026  0.915919  0.610558  1
  S  S109  1  0.083333  0.042035  0.610896  1
  S  S110  1  0.166528  0.166825  0.609772  1
  S  S111  1  0.249861  0.291947  0.609718  1
  S  S112  1  0.333313  0.417155  0.609798  1
  S  S113  1  0.416832  0.541903  0.609728  1
  S  S114  1  0.500118  0.666503  0.609502  1
  S  S115  1  0.583333  0.791047  0.609680  1
  S  S116  1  0.666640  0.915919  0.610558  1
  S  S117  1  0.249374  0.041642  0.610799  1
  S  S118  1  0.332914  0.166478  0.609805  1
  S  S119  1  0.416452  0.291714  0.609694  1
  S  S120  1  0.499979  0.416882  0.609498  1
  S  S121  1  0.583333  0.541839  0.609208  1
  S  S122  1  0.666549  0.666503  0.609502  1
  S  S123  1  0.749964  0.790950  0.610618  1
  S  S124  1  0.833168  0.916463  0.611978  1
  S  S125  1  0.416383  0.041265  0.610596  1
  S  S126  1  0.499805  0.166279  0.610034  1
  S  S127  1  0.583333  0.291572  0.609717  1
  S  S128  1  0.666688  0.416882  0.609498  1
  S  S129  1  0.749835  0.541903  0.609728  1
  S  S130  1  0.832829  0.666588  0.610878  1
  S  S131  1  0.916114  0.790676  0.615992  1
  S  S132  1  0.000770  0.917490  0.616007  1
  S  S133  1  0.583333  0.040970  0.610392  1
  S  S134  1  0.666862  0.166279  0.610034  1
  S  S135  1  0.750215  0.291714  0.609694  1
  S  S136  1  0.833353  0.417155  0.609798  1
  S  S137  1  0.916232  0.542371  0.610973  1
  S  S138  1  -0.001280  0.667084  0.616154  1
  S  S139  1  0.750283  0.041265  0.610595  1
  S  S140  1  0.833752  0.166478  0.609805  1
  S  S141  1  0.916806  0.291947  0.609717  1
  S  S142  1  -0.000093  0.417198  0.610479  1
  S  S143  1  0.917293  0.041642  0.610799  1
  S  S144  1  0.000139  0.166825  0.609772  1
