# 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  0.791748  0.314968  1
  W  W2  1  0.002809  0.751565  0.509769  1
  W  W3  1  0.083333  0.872165  0.509697  1
  W  W4  1  0.000031  0.501142  0.500649  1
  W  W5  1  0.083333  0.627347  0.504572  1
  W  W6  1  0.163858  0.751565  0.509769  1
  W  W7  1  0.248003  0.873951  0.504379  1
  W  W8  1  0.000114  0.250221  0.499090  1
  W  W9  1  0.083333  0.375787  0.499666  1
  W  W10  1  0.166636  0.501142  0.500649  1
  W  W11  1  0.249542  0.626186  0.500869  1
  W  W12  1  0.332251  0.749904  0.500669  1
  W  W13  1  0.416060  0.874377  0.500386  1
  W  W14  1  0.000731  -0.000883  0.500800  1
  W  W15  1  0.083333  0.124864  0.499213  1
  W  W16  1  0.166553  0.250221  0.499091  1
  W  W17  1  0.249835  0.375563  0.499399  1
  W  W18  1  0.333078  0.500724  0.499295  1
  W  W19  1  0.416524  0.625189  0.498952  1
  W  W20  1  0.499702  0.749788  0.498875  1
  W  W21  1  0.583333  0.874451  0.499454  1
  W  W22  1  0.165936  -0.000883  0.500800  1
  W  W23  1  0.249541  0.124539  0.499299  1
  W  W24  1  0.333043  0.249931  0.499225  1
  W  W25  1  0.416481  0.375235  0.499155  1
  W  W26  1  0.499923  0.500228  0.498707  1
  W  W27  1  0.583333  0.625129  0.498392  1
  W  W28  1  0.666965  0.749788  0.498875  1
  W  W29  1  0.750607  0.874377  0.500386  1
  W  W30  1  0.332567  -0.000634  0.500550  1
  W  W31  1  0.416307  0.124477  0.499635  1
  W  W32  1  0.499854  0.249736  0.499451  1
  W  W33  1  0.583333  0.375038  0.499100  1
  W  W34  1  0.666744  0.500228  0.498707  1
  W  W35  1  0.750143  0.625189  0.498952  1
  W  W36  1  0.834415  0.749904  0.500669  1
  W  W37  1  0.918664  0.873951  0.504379  1
  W  W38  1  0.499674  -0.000719  0.500018  1
  W  W39  1  0.583333  0.124371  0.499803  1
  W  W40  1  0.666813  0.249736  0.499451  1
  W  W41  1  0.750186  0.375235  0.499155  1
  W  W42  1  0.833589  0.500724  0.499295  1
  W  W43  1  0.917125  0.626186  0.500869  1
  W  W44  1  0.666992  -0.000719  0.500018  1
  W  W45  1  0.750360  0.124477  0.499635  1
  W  W46  1  0.833623  0.249931  0.499225  1
  W  W47  1  0.916832  0.375563  0.499399  1
  W  W48  1  0.834100  -0.000634  0.500550  1
  W  W49  1  0.917126  0.124539  0.499299  1
  S  S50  1  0.164477  0.912578  0.393656  1
  S  S51  1  0.083333  0.544265  0.391590  1
  S  S52  1  0.163699  0.670548  0.393761  1
  S  S53  1  0.244916  0.792075  0.393663  1
  S  S54  1  0.331217  0.915395  0.391361  1
  S  S55  1  0.083333  0.292356  0.388758  1
  S  S56  1  0.166476  0.417978  0.389355  1
  S  S57  1  0.249222  0.543066  0.389537  1
  S  S58  1  0.332481  0.667169  0.389350  1
  S  S59  1  0.415360  0.791550  0.389188  1
  S  S60  1  0.499356  0.916016  0.389308  1
  S  S61  1  0.083333  0.040842  0.389520  1
  S  S62  1  0.166580  0.166543  0.388535  1
  S  S63  1  0.249857  0.292054  0.388744  1
  S  S64  1  0.333028  0.417245  0.388790  1
  S  S65  1  0.416284  0.541980  0.388221  1
  S  S66  1  0.499682  0.666781  0.387847  1
  S  S67  1  0.583333  0.791498  0.388280  1
  S  S68  1  0.667311  0.916016  0.389308  1
  S  S69  1  0.249263  0.040435  0.389501  1
  S  S70  1  0.333049  0.166203  0.388925  1
  S  S71  1  0.416519  0.291581  0.388954  1
  S  S72  1  0.499883  0.416693  0.388528  1
  S  S73  1  0.583333  0.541770  0.387929  1
  S  S74  1  0.666985  0.666781  0.387847  1
  S  S75  1  0.751307  0.791550  0.389188  1
  S  S76  1  0.835449  0.915395  0.391361  1
  S  S77  1  0.416018  0.040713  0.389549  1
  S  S78  1  0.499880  0.166028  0.389307  1
  S  S79  1  0.583333  0.291358  0.389053  1
  S  S80  1  0.666784  0.416693  0.388528  1
  S  S81  1  0.750383  0.541980  0.388220  1
  S  S82  1  0.834185  0.667169  0.389350  1
  S  S83  1  0.921751  0.792075  0.393663  1
  S  S84  1  0.002189  0.912578  0.393656  1
  S  S85  1  0.583333  0.040803  0.389541  1
  S  S86  1  0.666786  0.166029  0.389307  1
  S  S87  1  0.750148  0.291581  0.388954  1
  S  S88  1  0.833638  0.417245  0.388790  1
  S  S89  1  0.917445  0.543066  0.389537  1
  S  S90  1  0.002967  0.670548  0.393761  1
  S  S91  1  0.750649  0.040713  0.389549  1
  S  S92  1  0.833618  0.166203  0.388925  1
  S  S93  1  0.916810  0.292054  0.388744  1
  S  S94  1  0.000190  0.417978  0.389355  1
  S  S95  1  0.917403  0.040435  0.389501  1
  S  S96  1  0.000086  0.166543  0.388535  1
  S  S97  1  0.083333  0.791762  0.623118  1
  S  S98  1  0.165881  0.917401  0.616092  1
  S  S99  1  0.083333  0.542019  0.612286  1
  S  S100  1  0.167896  0.667135  0.616227  1
  S  S101  1  0.250497  0.790686  0.616070  1
  S  S102  1  0.333470  0.916432  0.612053  1
  S  S103  1  0.083333  0.292015  0.609702  1
  S  S104  1  0.166734  0.417227  0.610440  1
  S  S105  1  0.250393  0.542446  0.610992  1
  S  S106  1  0.333767  0.666652  0.610915  1
  S  S107  1  0.416648  0.790948  0.610645  1
  S  S108  1  0.500002  0.915891  0.610559  1
  S  S109  1  0.083333  0.041910  0.610952  1
  S  S110  1  0.166497  0.166729  0.609742  1
  S  S111  1  0.249816  0.291924  0.609674  1
  S  S112  1  0.333272  0.417201  0.609760  1
  S  S113  1  0.416783  0.541988  0.609670  1
  S  S114  1  0.500088  0.666568  0.609452  1
  S  S115  1  0.583333  0.791053  0.609681  1
  S  S116  1  0.666664  0.915891  0.610559  1
  S  S117  1  0.249323  0.041553  0.610839  1
  S  S118  1  0.332866  0.166427  0.609773  1
  S  S119  1  0.416414  0.291719  0.609627  1
  S  S120  1  0.499958  0.416949  0.609425  1
  S  S121  1  0.583333  0.541926  0.609154  1
  S  S122  1  0.666579  0.666568  0.609452  1
  S  S123  1  0.750019  0.790948  0.610645  1
  S  S124  1  0.833197  0.916432  0.612053  1
  S  S125  1  0.416339  0.041214  0.610576  1
  S  S126  1  0.499780  0.166264  0.609986  1
  S  S127  1  0.583333  0.291601  0.609655  1
  S  S128  1  0.666709  0.416950  0.609425  1
  S  S129  1  0.749883  0.541988  0.609670  1
  S  S130  1  0.832899  0.666652  0.610915  1
  S  S131  1  0.916169  0.790686  0.616070  1
  S  S132  1  0.000786  0.917401  0.616092  1
  S  S133  1  0.583333  0.040945  0.610389  1
  S  S134  1  0.666887  0.166264  0.609986  1
  S  S135  1  0.750252  0.291719  0.609627  1
  S  S136  1  0.833395  0.417201  0.609760  1
  S  S137  1  0.916273  0.542446  0.610992  1
  S  S138  1  -0.001229  0.667135  0.616227  1
  S  S139  1  0.750327  0.041214  0.610576  1
  S  S140  1  0.833800  0.166427  0.609773  1
  S  S141  1  0.916851  0.291924  0.609674  1
  S  S142  1  -0.000067  0.417226  0.610440  1
  S  S143  1  0.917343  0.041553  0.610839  1
  S  S144  1  0.000170  0.166729  0.609742  1
