# 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  0.793523  0.332416  1
  W  W2  1  0.002216  0.748482  0.502459  1
  W  W3  1  0.083335  0.876216  0.502763  1
  W  W4  1  0.000025  0.499438  0.500912  1
  W  W5  1  0.083333  0.624232  0.501835  1
  W  W6  1  0.164451  0.748484  0.502459  1
  W  W7  1  0.249219  0.875574  0.501014  1
  W  W8  1  -0.000058  0.249860  0.499970  1
  W  W9  1  0.083333  0.374579  0.500223  1
  W  W10  1  0.166642  0.499438  0.500912  1
  W  W11  1  0.249609  0.624636  0.501163  1
  W  W12  1  0.332536  0.750138  0.500650  1
  W  W13  1  0.416435  0.875122  0.500231  1
  W  W14  1  -0.000199  0.000426  0.501733  1
  W  W15  1  0.083333  0.125153  0.500636  1
  W  W16  1  0.166725  0.249860  0.499970  1
  W  W17  1  0.250059  0.374739  0.500046  1
  W  W18  1  0.333248  0.499873  0.500230  1
  W  W19  1  0.416408  0.625159  0.500132  1
  W  W20  1  0.499740  0.750246  0.499879  1
  W  W21  1  0.583333  0.875115  0.499939  1
  W  W22  1  0.166866  0.000426  0.501733  1
  W  W23  1  0.250187  0.125065  0.500297  1
  W  W24  1  0.333448  0.249956  0.499827  1
  W  W25  1  0.416700  0.375021  0.499812  1
  W  W26  1  0.499953  0.500194  0.499846  1
  W  W27  1  0.583333  0.625264  0.499798  1
  W  W28  1  0.666927  0.750246  0.499879  1
  W  W29  1  0.750232  0.875122  0.500232  1
  W  W30  1  0.333449  0.000114  0.500605  1
  W  W31  1  0.416782  0.125024  0.499966  1
  W  W32  1  0.500049  0.250058  0.499736  1
  W  W33  1  0.583333  0.375140  0.499739  1
  W  W34  1  0.666713  0.500194  0.499846  1
  W  W35  1  0.750258  0.625158  0.500133  1
  W  W36  1  0.834131  0.750137  0.500651  1
  W  W37  1  0.917448  0.875573  0.501014  1
  W  W38  1  0.500032  0.000066  0.500011  1
  W  W39  1  0.583333  0.125045  0.499824  1
  W  W40  1  0.666618  0.250058  0.499736  1
  W  W41  1  0.749966  0.375020  0.499812  1
  W  W42  1  0.833419  0.499873  0.500230  1
  W  W43  1  0.917057  0.624636  0.501164  1
  W  W44  1  0.666635  0.000065  0.500011  1
  W  W45  1  0.749885  0.125024  0.499966  1
  W  W46  1  0.833218  0.249955  0.499826  1
  W  W47  1  0.916607  0.374739  0.500046  1
  W  W48  1  0.833218  0.000114  0.500605  1
  W  W49  1  0.916480  0.125064  0.500297  1
  S  S50  1  0.165888  0.916630  0.390483  1
  S  S51  1  0.083333  0.541229  0.390520  1
  S  S52  1  0.165207  0.666429  0.390300  1
  S  S53  1  0.246943  0.791649  0.391077  1
  S  S54  1  0.332807  0.916674  0.390014  1
  S  S55  1  0.083333  0.291443  0.389215  1
  S  S56  1  0.166610  0.416444  0.389618  1
  S  S57  1  0.249570  0.541567  0.390028  1
  S  S58  1  0.332493  0.666796  0.390060  1
  S  S59  1  0.415781  0.791798  0.389552  1
  S  S60  1  0.499819  0.916665  0.389354  1
  S  S61  1  0.083333  0.041593  0.390731  1
  S  S62  1  0.166671  0.166453  0.389514  1
  S  S63  1  0.250015  0.291521  0.389145  1
  S  S64  1  0.333237  0.416664  0.389280  1
  S  S65  1  0.416367  0.541847  0.389386  1
  S  S66  1  0.499717  0.666891  0.389277  1
  S  S67  1  0.583333  0.791799  0.389236  1
  S  S68  1  0.666848  0.916664  0.389353  1
  S  S69  1  0.249903  0.041493  0.390027  1
  S  S70  1  0.333379  0.166552  0.389245  1
  S  S71  1  0.416692  0.291705  0.389038  1
  S  S72  1  0.499962  0.416861  0.389098  1
  S  S73  1  0.583333  0.541918  0.389133  1
  S  S74  1  0.666949  0.666891  0.389277  1
  S  S75  1  0.750886  0.791797  0.389553  1
  S  S76  1  0.833860  0.916674  0.390014  1
  S  S77  1  0.416566  0.041585  0.389411  1
  S  S78  1  0.500002  0.166661  0.389092  1
  S  S79  1  0.583333  0.291781  0.389021  1
  S  S80  1  0.666704  0.416861  0.389098  1
  S  S81  1  0.750298  0.541847  0.389386  1
  S  S82  1  0.834173  0.666794  0.390061  1
  S  S83  1  0.919722  0.791647  0.391077  1
  S  S84  1  0.000780  0.916630  0.390483  1
  S  S85  1  0.583333  0.041637  0.389174  1
  S  S86  1  0.666665  0.166661  0.389092  1
  S  S87  1  0.749974  0.291705  0.389038  1
  S  S88  1  0.833430  0.416664  0.389280  1
  S  S89  1  0.917097  0.541567  0.390028  1
  S  S90  1  0.001458  0.666428  0.390300  1
  S  S91  1  0.750101  0.041585  0.389411  1
  S  S92  1  0.833288  0.166552  0.389245  1
  S  S93  1  0.916652  0.291521  0.389145  1
  S  S94  1  0.000057  0.416444  0.389618  1
  S  S95  1  0.916764  0.041493  0.390027  1
  S  S96  1  -0.000004  0.166453  0.389514  1
  S  S97  1  0.083333  0.792187  0.611098  1
  S  S98  1  0.167286  0.917353  0.612674  1
  S  S99  1  0.083333  0.540658  0.612246  1
  S  S100  1  0.166685  0.665867  0.612969  1
  S  S101  1  0.249108  0.791720  0.611523  1
  S  S102  1  0.333280  0.916698  0.611291  1
  S  S103  1  0.083333  0.291305  0.610796  1
  S  S104  1  0.166744  0.415980  0.611154  1
  S  S105  1  0.250105  0.541207  0.611470  1
  S  S106  1  0.333193  0.666806  0.611077  1
  S  S107  1  0.416265  0.791695  0.610817  1
  S  S108  1  0.499995  0.916707  0.610720  1
  S  S109  1  0.083333  0.042229  0.611970  1
  S  S110  1  0.166848  0.166789  0.611023  1
  S  S111  1  0.250124  0.291451  0.610668  1
  S  S112  1  0.333424  0.416468  0.610740  1
  S  S113  1  0.416655  0.541775  0.610737  1
  S  S114  1  0.499931  0.666900  0.610541  1
  S  S115  1  0.583333  0.791751  0.610533  1
  S  S116  1  0.666672  0.916706  0.610720  1
  S  S117  1  0.250439  0.042070  0.611620  1
  S  S118  1  0.333589  0.166785  0.610766  1
  S  S119  1  0.416764  0.291691  0.610493  1
  S  S120  1  0.500020  0.416809  0.610472  1
  S  S121  1  0.583333  0.541920  0.610481  1
  S  S122  1  0.666735  0.666900  0.610541  1
  S  S123  1  0.750402  0.791695  0.610817  1
  S  S124  1  0.833388  0.916698  0.611291  1
  S  S125  1  0.416926  0.041788  0.610941  1
  S  S126  1  0.500100  0.166765  0.610564  1
  S  S127  1  0.583333  0.291790  0.610444  1
  S  S128  1  0.666646  0.416809  0.610472  1
  S  S129  1  0.750011  0.541774  0.610737  1
  S  S130  1  0.833474  0.666805  0.611077  1
  S  S131  1  0.917559  0.791720  0.611523  1
  S  S132  1  -0.000619  0.917352  0.612673  1
  S  S133  1  0.583334  0.041752  0.610675  1
  S  S134  1  0.666567  0.166765  0.610564  1
  S  S135  1  0.749903  0.291690  0.610493  1
  S  S136  1  0.833243  0.416467  0.610740  1
  S  S137  1  0.916561  0.541207  0.611470  1
  S  S138  1  -0.000019  0.665866  0.612969  1
  S  S139  1  0.749741  0.041788  0.610941  1
  S  S140  1  0.833078  0.166785  0.610766  1
  S  S141  1  0.916543  0.291450  0.610668  1
  S  S142  1  -0.000078  0.415980  0.611154  1
  S  S143  1  0.916228  0.042069  0.611618  1
  S  S144  1  -0.000182  0.166789  0.611023  1
