# generated using pymatgen
data_W47S96Br
_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   W47S96Br
_chemical_formula_sum   'W47 S96 Br1'
_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
  W  W1  1  0.090193  0.880541  0.500001  1
  W  W2  1  -0.000000  0.495219  0.499998  1
  W  W3  1  0.083682  0.618186  0.500000  1
  W  W4  1  0.173155  0.751891  0.500001  1
  W  W5  1  0.253127  0.876989  0.500003  1
  W  W6  1  -0.000000  0.247924  0.500000  1
  W  W7  1  0.083411  0.372090  0.500000  1
  W  W8  1  0.166300  0.497064  0.500001  1
  W  W9  1  0.248852  0.625113  0.500001  1
  W  W10  1  0.334482  0.751577  0.500003  1
  W  W11  1  0.417759  0.876266  0.500004  1
  W  W12  1  0.000000  -0.000847  0.500002  1
  W  W13  1  0.083623  0.123963  0.500003  1
  W  W14  1  0.167061  0.248594  0.500003  1
  W  W15  1  0.250238  0.373686  0.500003  1
  W  W16  1  0.333051  0.500014  0.500002  1
  W  W17  1  0.416459  0.625721  0.500001  1
  W  W18  1  0.500000  0.750986  0.500001  1
  W  W19  1  0.582241  0.876266  0.500001  1
  W  W20  1  0.169263  0.000232  0.500005  1
  W  W21  1  0.251348  0.125527  0.500006  1
  W  W22  1  0.333784  0.250095  0.500005  1
  W  W23  1  0.416663  0.375505  0.500002  1
  W  W24  1  0.500000  0.500716  0.499999  1
  W  W25  1  0.583541  0.625721  0.499998  1
  W  W26  1  0.665517  0.751577  0.499998  1
  W  W27  1  0.746873  0.876989  0.499999  1
  W  W28  1  0.334925  0.001390  0.500007  1
  W  W29  1  0.417159  0.126096  0.500006  1
  W  W30  1  0.500000  0.250810  0.500002  1
  W  W31  1  0.583337  0.375505  0.499998  1
  W  W32  1  0.666949  0.500014  0.499996  1
  W  W33  1  0.751148  0.625113  0.499998  1
  W  W34  1  0.826845  0.751891  0.500000  1
  W  W35  1  0.909807  0.880541  0.500000  1
  W  W36  1  0.500000  0.001251  0.500005  1
  W  W37  1  0.582841  0.126096  0.500004  1
  W  W38  1  0.666216  0.250095  0.499999  1
  W  W39  1  0.749762  0.373686  0.499995  1
  W  W40  1  0.833700  0.497064  0.499996  1
  W  W41  1  0.916318  0.618186  0.499999  1
  W  W42  1  0.665076  0.001390  0.500003  1
  W  W43  1  0.748652  0.125527  0.500001  1
  W  W44  1  0.832939  0.248594  0.499998  1
  W  W45  1  0.916589  0.372090  0.499997  1
  W  W46  1  0.830737  0.000232  0.500001  1
  W  W47  1  0.916377  0.123963  0.500001  1
  S  S48  1  0.093580  0.797763  0.385945  1
  S  S49  1  0.171561  0.918959  0.386795  1
  S  S50  1  0.083189  0.536584  0.388143  1
  S  S51  1  0.164539  0.667121  0.391492  1
  S  S52  1  0.253343  0.793783  0.387701  1
  S  S53  1  0.335623  0.918350  0.388665  1
  S  S54  1  0.083458  0.289305  0.389074  1
  S  S55  1  0.166690  0.414260  0.389164  1
  S  S56  1  0.249312  0.541265  0.389672  1
  S  S57  1  0.332718  0.667172  0.389671  1
  S  S58  1  0.417386  0.792760  0.389073  1
  S  S59  1  0.500000  0.918049  0.388791  1
  S  S60  1  0.083861  0.040911  0.389345  1
  S  S61  1  0.167079  0.165600  0.389285  1
  S  S62  1  0.250184  0.290732  0.389139  1
  S  S63  1  0.333092  0.416680  0.389422  1
  S  S64  1  0.416333  0.542306  0.389603  1
  S  S65  1  0.500000  0.667413  0.389533  1
  S  S66  1  0.582615  0.792760  0.389074  1
  S  S67  1  0.664377  0.918350  0.388667  1
  S  S68  1  0.251537  0.042611  0.389112  1
  S  S69  1  0.334100  0.167294  0.388888  1
  S  S70  1  0.416750  0.292372  0.389243  1
  S  S71  1  0.500000  0.417428  0.389432  1
  S  S72  1  0.583667  0.542306  0.389604  1
  S  S73  1  0.667282  0.667172  0.389672  1
  S  S74  1  0.746657  0.793783  0.387703  1
  S  S75  1  0.828438  0.918959  0.386797  1
  S  S76  1  0.417383  0.043037  0.388870  1
  S  S77  1  0.500000  0.167796  0.389018  1
  S  S78  1  0.583250  0.292372  0.389244  1
  S  S79  1  0.666908  0.416680  0.389425  1
  S  S80  1  0.750688  0.541265  0.389674  1
  S  S81  1  0.835461  0.667121  0.391492  1
  S  S82  1  0.906420  0.797763  0.385945  1
  S  S83  1  -0.000000  0.915251  0.391519  1
  S  S84  1  0.582617  0.043037  0.388871  1
  S  S85  1  0.665900  0.167294  0.388890  1
  S  S86  1  0.749816  0.290732  0.389142  1
  S  S87  1  0.833309  0.414260  0.389167  1
  S  S88  1  0.916811  0.536584  0.388144  1
  S  S89  1  0.000000  0.656300  0.388152  1
  S  S90  1  0.748463  0.042611  0.389114  1
  S  S91  1  0.832921  0.165600  0.389287  1
  S  S92  1  0.916542  0.289305  0.389076  1
  S  S93  1  -0.000000  0.412803  0.388665  1
  S  S94  1  0.916139  0.040911  0.389345  1
  S  S95  1  -0.000000  0.164950  0.389277  1
  S  S96  1  0.093580  0.797763  0.614055  1
  S  S97  1  0.171562  0.918959  0.613201  1
  S  S98  1  0.083189  0.536584  0.611857  1
  S  S99  1  0.164539  0.667121  0.608508  1
  S  S100  1  0.253343  0.793783  0.612296  1
  S  S101  1  0.335623  0.918350  0.611329  1
  S  S102  1  0.083458  0.289305  0.610924  1
  S  S103  1  0.166691  0.414260  0.610834  1
  S  S104  1  0.249312  0.541265  0.610328  1
  S  S105  1  0.332718  0.667172  0.610328  1
  S  S106  1  0.417386  0.792759  0.610926  1
  S  S107  1  0.500000  0.918049  0.611205  1
  S  S108  1  0.083861  0.040911  0.610653  1
  S  S109  1  0.167079  0.165600  0.610711  1
  S  S110  1  0.250184  0.290732  0.610858  1
  S  S111  1  0.333092  0.416680  0.610576  1
  S  S112  1  0.416333  0.542306  0.610397  1
  S  S113  1  0.500000  0.667413  0.610467  1
  S  S114  1  0.582614  0.792760  0.610925  1
  S  S115  1  0.664377  0.918350  0.611331  1
  S  S116  1  0.251537  0.042611  0.610883  1
  S  S117  1  0.334100  0.167294  0.611107  1
  S  S118  1  0.416750  0.292371  0.610755  1
  S  S119  1  0.500000  0.417428  0.610569  1
  S  S120  1  0.583667  0.542306  0.610398  1
  S  S121  1  0.667282  0.667172  0.610329  1
  S  S122  1  0.746657  0.793783  0.612297  1
  S  S123  1  0.828438  0.918959  0.613202  1
  S  S124  1  0.417382  0.043036  0.611124  1
  S  S125  1  0.500000  0.167796  0.610978  1
  S  S126  1  0.583250  0.292371  0.610757  1
  S  S127  1  0.666908  0.416680  0.610579  1
  S  S128  1  0.750688  0.541265  0.610329  1
  S  S129  1  0.835461  0.667121  0.608508  1
  S  S130  1  0.906420  0.797763  0.614055  1
  S  S131  1  0.000000  0.915252  0.608481  1
  S  S132  1  0.582618  0.043036  0.611125  1
  S  S133  1  0.665900  0.167294  0.611109  1
  S  S134  1  0.749816  0.290731  0.610861  1
  S  S135  1  0.833310  0.414261  0.610836  1
  S  S136  1  0.916811  0.536584  0.611858  1
  S  S137  1  -0.000000  0.656300  0.611848  1
  S  S138  1  0.748463  0.042611  0.610884  1
  S  S139  1  0.832921  0.165600  0.610713  1
  S  S140  1  0.916542  0.289305  0.610926  1
  S  S141  1  0.000000  0.412803  0.611337  1
  S  S142  1  0.916139  0.040911  0.610653  1
  S  S143  1  0.000000  0.164950  0.610721  1
  Br  Br144  1  -0.000000  0.757463  0.500000  1
