# generated using pymatgen
data_PW47S96
_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   PW47S96
_chemical_formula_sum   'P1 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
  P  P1  1  0.000000  0.749861  0.500000  1
  W  W2  1  0.084299  0.876696  0.500000  1
  W  W3  1  -0.000000  0.498792  0.500000  1
  W  W4  1  0.084596  0.623381  0.500000  1
  W  W5  1  0.168849  0.749842  0.500000  1
  W  W6  1  0.251132  0.875500  0.500000  1
  W  W7  1  -0.000000  0.249493  0.500000  1
  W  W8  1  0.081739  0.375171  0.500000  1
  W  W9  1  0.166131  0.499446  0.500000  1
  W  W10  1  0.249285  0.625341  0.500000  1
  W  W11  1  0.333585  0.750698  0.500000  1
  W  W12  1  0.416152  0.875697  0.500000  1
  W  W13  1  -0.000000  -0.000754  0.500000  1
  W  W14  1  0.084624  0.125145  0.500000  1
  W  W15  1  0.166819  0.248655  0.500000  1
  W  W16  1  0.251574  0.375326  0.500000  1
  W  W17  1  0.332983  0.499133  0.500000  1
  W  W18  1  0.417367  0.625695  0.500000  1
  W  W19  1  0.500000  0.749165  0.500000  1
  W  W20  1  0.583848  0.875697  0.500000  1
  W  W21  1  0.167492  -0.000147  0.500000  1
  W  W22  1  0.248712  0.125846  0.500000  1
  W  W23  1  0.333430  0.250001  0.500000  1
  W  W24  1  0.414450  0.376066  0.500000  1
  W  W25  1  0.500000  0.500308  0.500000  1
  W  W26  1  0.582633  0.625695  0.500000  1
  W  W27  1  0.666415  0.750698  0.500000  1
  W  W28  1  0.748868  0.875500  0.500000  1
  W  W29  1  0.333705  -0.001045  0.500000  1
  W  W30  1  0.418824  0.126182  0.500000  1
  W  W31  1  0.500000  0.247796  0.500000  1
  W  W32  1  0.585550  0.376066  0.500000  1
  W  W33  1  0.667017  0.499133  0.500000  1
  W  W34  1  0.750715  0.625341  0.500000  1
  W  W35  1  0.831151  0.749842  0.500000  1
  W  W36  1  0.915701  0.876696  0.500000  1
  W  W37  1  0.500000  0.000290  0.500000  1
  W  W38  1  0.581176  0.126182  0.500000  1
  W  W39  1  0.666570  0.250001  0.500000  1
  W  W40  1  0.748426  0.375326  0.500000  1
  W  W41  1  0.833869  0.499446  0.500000  1
  W  W42  1  0.915404  0.623381  0.500000  1
  W  W43  1  0.666295  -0.001045  0.500000  1
  W  W44  1  0.751288  0.125846  0.500000  1
  W  W45  1  0.833181  0.248655  0.500000  1
  W  W46  1  0.918261  0.375171  0.500000  1
  W  W47  1  0.832508  -0.000147  0.500000  1
  W  W48  1  0.915376  0.125145  0.500000  1
  S  S49  1  0.084195  0.792103  0.389975  1
  S  S50  1  0.167591  0.916902  0.388766  1
  S  S51  1  0.083118  0.540832  0.388766  1
  S  S52  1  0.166264  0.666854  0.389469  1
  S  S53  1  0.250637  0.792222  0.388743  1
  S  S54  1  0.333671  0.916652  0.388300  1
  S  S55  1  0.083483  0.291335  0.389730  1
  S  S56  1  0.166576  0.415851  0.389961  1
  S  S57  1  0.249729  0.541689  0.389728  1
  S  S58  1  0.333181  0.666841  0.389701  1
  S  S59  1  0.417076  0.792003  0.389590  1
  S  S60  1  0.500000  0.916996  0.389426  1
  S  S61  1  0.083439  0.041386  0.389724  1
  S  S62  1  0.166510  0.166612  0.387975  1
  S  S63  1  0.249963  0.291543  0.389556  1
  S  S64  1  0.332945  0.417105  0.387639  1
  S  S65  1  0.416455  0.541911  0.389679  1
  S  S66  1  0.500000  0.666629  0.388424  1
  S  S67  1  0.582924  0.792003  0.389590  1
  S  S68  1  0.666329  0.916652  0.388300  1
  S  S69  1  0.250736  0.041965  0.389887  1
  S  S70  1  0.333512  0.166519  0.389694  1
  S  S71  1  0.417065  0.291885  0.389986  1
  S  S72  1  0.500000  0.416358  0.390301  1
  S  S73  1  0.583545  0.541911  0.389679  1
  S  S74  1  0.666819  0.666841  0.389701  1
  S  S75  1  0.749363  0.792222  0.388743  1
  S  S76  1  0.832409  0.916902  0.388766  1
  S  S77  1  0.416591  0.042105  0.389750  1
  S  S78  1  0.500000  0.166726  0.386574  1
  S  S79  1  0.582935  0.291885  0.389986  1
  S  S80  1  0.667055  0.417105  0.387639  1
  S  S81  1  0.750271  0.541689  0.389728  1
  S  S82  1  0.833736  0.666854  0.389469  1
  S  S83  1  0.915805  0.792103  0.389975  1
  S  S84  1  -0.000000  0.916255  0.389489  1
  S  S85  1  0.583409  0.042105  0.389750  1
  S  S86  1  0.666488  0.166519  0.389694  1
  S  S87  1  0.750037  0.291543  0.389556  1
  S  S88  1  0.833424  0.415851  0.389961  1
  S  S89  1  0.916882  0.540832  0.388766  1
  S  S90  1  0.000000  0.665757  0.390016  1
  S  S91  1  0.749264  0.041965  0.389887  1
  S  S92  1  0.833490  0.166612  0.387975  1
  S  S93  1  0.916517  0.291335  0.389730  1
  S  S94  1  0.000000  0.416523  0.387868  1
  S  S95  1  0.916561  0.041386  0.389724  1
  S  S96  1  0.000000  0.166040  0.389764  1
  S  S97  1  0.084195  0.792103  0.610025  1
  S  S98  1  0.167591  0.916902  0.611234  1
  S  S99  1  0.083118  0.540832  0.611234  1
  S  S100  1  0.166264  0.666854  0.610531  1
  S  S101  1  0.250637  0.792222  0.611257  1
  S  S102  1  0.333671  0.916652  0.611700  1
  S  S103  1  0.083483  0.291335  0.610270  1
  S  S104  1  0.166576  0.415851  0.610039  1
  S  S105  1  0.249729  0.541689  0.610272  1
  S  S106  1  0.333181  0.666841  0.610299  1
  S  S107  1  0.417076  0.792003  0.610410  1
  S  S108  1  0.500000  0.916996  0.610574  1
  S  S109  1  0.083439  0.041386  0.610276  1
  S  S110  1  0.166510  0.166612  0.612025  1
  S  S111  1  0.249963  0.291543  0.610444  1
  S  S112  1  0.332945  0.417105  0.612361  1
  S  S113  1  0.416455  0.541911  0.610321  1
  S  S114  1  0.500000  0.666629  0.611576  1
  S  S115  1  0.582924  0.792003  0.610410  1
  S  S116  1  0.666329  0.916652  0.611700  1
  S  S117  1  0.250736  0.041965  0.610113  1
  S  S118  1  0.333512  0.166519  0.610306  1
  S  S119  1  0.417065  0.291885  0.610014  1
  S  S120  1  0.500000  0.416358  0.609699  1
  S  S121  1  0.583545  0.541911  0.610321  1
  S  S122  1  0.666819  0.666841  0.610299  1
  S  S123  1  0.749363  0.792222  0.611257  1
  S  S124  1  0.832409  0.916902  0.611234  1
  S  S125  1  0.416591  0.042105  0.610250  1
  S  S126  1  0.500000  0.166726  0.613427  1
  S  S127  1  0.582935  0.291885  0.610014  1
  S  S128  1  0.667055  0.417105  0.612361  1
  S  S129  1  0.750271  0.541689  0.610272  1
  S  S130  1  0.833736  0.666854  0.610531  1
  S  S131  1  0.915805  0.792103  0.610025  1
  S  S132  1  0.000000  0.916255  0.610511  1
  S  S133  1  0.583409  0.042105  0.610250  1
  S  S134  1  0.666488  0.166519  0.610306  1
  S  S135  1  0.750037  0.291543  0.610444  1
  S  S136  1  0.833424  0.415851  0.610039  1
  S  S137  1  0.916882  0.540832  0.611234  1
  S  S138  1  -0.000000  0.665757  0.609984  1
  S  S139  1  0.749264  0.041965  0.610113  1
  S  S140  1  0.833490  0.166612  0.612025  1
  S  S141  1  0.916517  0.291335  0.610270  1
  S  S142  1  -0.000000  0.416523  0.612132  1
  S  S143  1  0.916561  0.041386  0.610276  1
  S  S144  1  -0.000000  0.166040  0.610236  1
