# 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  0.791485  0.327504  1
  W  W2  1  0.000963  0.750510  0.504201  1
  W  W3  1  0.083338  0.874091  0.504339  1
  W  W4  1  0.000014  0.500146  0.500461  1
  W  W5  1  0.083332  0.625627  0.501854  1
  W  W6  1  0.165700  0.750517  0.504202  1
  W  W7  1  0.249269  0.874644  0.501854  1
  W  W8  1  0.000006  0.249983  0.499847  1
  W  W9  1  0.083333  0.375076  0.499995  1
  W  W10  1  0.166653  0.500147  0.500461  1
  W  W11  1  0.249769  0.625249  0.500891  1
  W  W12  1  0.332980  0.750030  0.500863  1
  W  W13  1  0.416527  0.874932  0.500391  1
  W  W14  1  0.000146  -0.000258  0.500913  1
  W  W15  1  0.083333  0.124952  0.500079  1
  W  W16  1  0.166660  0.249983  0.499847  1
  W  W17  1  0.249965  0.375056  0.499901  1
  W  W18  1  0.333211  0.500132  0.499975  1
  W  W19  1  0.416596  0.625041  0.500039  1
  W  W20  1  0.499884  0.750019  0.499879  1
  W  W21  1  0.583333  0.874995  0.499871  1
  W  W22  1  0.166521  -0.000257  0.500913  1
  W  W23  1  0.249921  0.124871  0.499972  1
  W  W24  1  0.333292  0.249972  0.499835  1
  W  W25  1  0.416619  0.375034  0.499866  1
  W  W26  1  0.499958  0.500025  0.499871  1
  W  W27  1  0.583333  0.625036  0.499820  1
  W  W28  1  0.666782  0.750019  0.499879  1
  W  W29  1  0.750140  0.874932  0.500391  1
  W  W30  1  0.333173  -0.000064  0.500445  1
  W  W31  1  0.416616  0.124945  0.499915  1
  W  W32  1  0.499973  0.249988  0.499887  1
  W  W33  1  0.583333  0.375003  0.499904  1
  W  W34  1  0.666709  0.500024  0.499871  1
  W  W35  1  0.750070  0.625040  0.500040  1
  W  W36  1  0.833687  0.750030  0.500864  1
  W  W37  1  0.917398  0.874642  0.501854  1
  W  W38  1  0.499935  -0.000048  0.499955  1
  W  W39  1  0.583333  0.124980  0.499863  1
  W  W40  1  0.666693  0.249988  0.499887  1
  W  W41  1  0.750048  0.375034  0.499866  1
  W  W42  1  0.833456  0.500131  0.499975  1
  W  W43  1  0.916898  0.625248  0.500893  1
  W  W44  1  0.666732  -0.000048  0.499955  1
  W  W45  1  0.750051  0.124945  0.499915  1
  W  W46  1  0.833375  0.249971  0.499835  1
  W  W47  1  0.916702  0.375056  0.499901  1
  W  W48  1  0.833494  -0.000065  0.500445  1
  W  W49  1  0.916746  0.124871  0.499972  1
  S  S50  1  0.165704  0.914925  0.391201  1
  S  S51  1  0.083333  0.542365  0.390406  1
  S  S52  1  0.165327  0.668235  0.391154  1
  S  S53  1  0.247864  0.791858  0.391120  1
  S  S54  1  0.332565  0.916307  0.390430  1
  S  S55  1  0.083333  0.291738  0.389169  1
  S  S56  1  0.166604  0.416938  0.389372  1
  S  S57  1  0.249642  0.542105  0.389656  1
  S  S58  1  0.332894  0.666862  0.389908  1
  S  S59  1  0.416074  0.791697  0.389622  1
  S  S60  1  0.499740  0.916566  0.389323  1
  S  S61  1  0.083334  0.041272  0.389945  1
  S  S62  1  0.166625  0.166528  0.389205  1
  S  S63  1  0.249973  0.291699  0.389117  1
  S  S64  1  0.333249  0.416805  0.389180  1
  S  S65  1  0.416530  0.541761  0.389210  1
  S  S66  1  0.499861  0.666702  0.389161  1
  S  S67  1  0.583333  0.791655  0.389150  1
  S  S68  1  0.666927  0.916566  0.389323  1
  S  S69  1  0.249713  0.041207  0.389653  1
  S  S70  1  0.333237  0.166533  0.389176  1
  S  S71  1  0.416636  0.291667  0.389143  1
  S  S72  1  0.499982  0.416671  0.389155  1
  S  S73  1  0.583333  0.541675  0.389136  1
  S  S74  1  0.666805  0.666702  0.389161  1
  S  S75  1  0.750593  0.791697  0.389622  1
  S  S76  1  0.834102  0.916306  0.390430  1
  S  S77  1  0.416410  0.041485  0.389363  1
  S  S78  1  0.499951  0.166627  0.389158  1
  S  S79  1  0.583333  0.291649  0.389187  1
  S  S80  1  0.666684  0.416671  0.389155  1
  S  S81  1  0.750137  0.541761  0.389210  1
  S  S82  1  0.833773  0.666861  0.389909  1
  S  S83  1  0.918802  0.791856  0.391122  1
  S  S84  1  0.000964  0.914924  0.391200  1
  S  S85  1  0.583333  0.041581  0.389195  1
  S  S86  1  0.666716  0.166627  0.389158  1
  S  S87  1  0.750031  0.291666  0.389143  1
  S  S88  1  0.833417  0.416804  0.389180  1
  S  S89  1  0.917024  0.542104  0.389657  1
  S  S90  1  0.001337  0.668234  0.391156  1
  S  S91  1  0.750257  0.041485  0.389363  1
  S  S92  1  0.833430  0.166533  0.389176  1
  S  S93  1  0.916694  0.291699  0.389117  1
  S  S94  1  0.000063  0.416938  0.389372  1
  S  S95  1  0.916954  0.041206  0.389652  1
  S  S96  1  0.000042  0.166528  0.389205  1
  S  S97  1  0.083332  0.791678  0.614160  1
  S  S98  1  0.166596  0.917002  0.613182  1
  S  S99  1  0.083334  0.541571  0.611493  1
  S  S100  1  0.166961  0.666561  0.613132  1
  S  S101  1  0.250274  0.791465  0.613167  1
  S  S102  1  0.333397  0.916700  0.611417  1
  S  S103  1  0.083333  0.291650  0.610576  1
  S  S104  1  0.166695  0.416607  0.610810  1
  S  S105  1  0.250092  0.541698  0.611117  1
  S  S106  1  0.333448  0.666592  0.611138  1
  S  S107  1  0.416743  0.791565  0.611024  1
  S  S108  1  0.500080  0.916661  0.610745  1
  S  S109  1  0.083333  0.041819  0.611171  1
  S  S110  1  0.166669  0.166687  0.610680  1
  S  S111  1  0.249994  0.291664  0.610561  1
  S  S112  1  0.333308  0.416721  0.610604  1
  S  S113  1  0.416654  0.541678  0.610672  1
  S  S114  1  0.500021  0.666683  0.610607  1
  S  S115  1  0.583333  0.791637  0.610503  1
  S  S116  1  0.666587  0.916661  0.610745  1
  S  S117  1  0.249924  0.041760  0.611118  1
  S  S118  1  0.333281  0.166644  0.610599  1
  S  S119  1  0.416610  0.291668  0.610590  1
  S  S120  1  0.499967  0.416678  0.610614  1
  S  S121  1  0.583333  0.541689  0.610547  1
  S  S122  1  0.666645  0.666683  0.610607  1
  S  S123  1  0.749923  0.791566  0.611025  1
  S  S124  1  0.833271  0.916699  0.611416  1
  S  S125  1  0.416708  0.041697  0.610794  1
  S  S126  1  0.499985  0.166643  0.610611  1
  S  S127  1  0.583333  0.291648  0.610645  1
  S  S128  1  0.666699  0.416678  0.610614  1
  S  S129  1  0.750012  0.541677  0.610672  1
  S  S130  1  0.833218  0.666592  0.611139  1
  S  S131  1  0.916393  0.791466  0.613167  1
  S  S132  1  0.000071  0.917002  0.613182  1
  S  S133  1  0.583333  0.041656  0.610581  1
  S  S134  1  0.666682  0.166643  0.610611  1
  S  S135  1  0.750057  0.291668  0.610590  1
  S  S136  1  0.833358  0.416720  0.610604  1
  S  S137  1  0.916574  0.541696  0.611117  1
  S  S138  1  -0.000294  0.666560  0.613132  1
  S  S139  1  0.749959  0.041697  0.610793  1
  S  S140  1  0.833386  0.166644  0.610599  1
  S  S141  1  0.916673  0.291664  0.610561  1
  S  S142  1  -0.000028  0.416607  0.610810  1
  S  S143  1  0.916743  0.041759  0.611117  1
  S  S144  1  -0.000003  0.166687  0.610680  1
