# 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  0.089950  0.877552  0.500001  1
  W  W2  1  -0.000000  0.497641  0.499995  1
  W  W3  1  0.082220  0.622029  0.499998  1
  W  W4  1  0.173743  0.749545  0.499999  1
  W  W5  1  0.252523  0.876167  0.500002  1
  W  W6  1  -0.000000  0.249394  0.500001  1
  W  W7  1  0.083447  0.373853  0.499996  1
  W  W8  1  0.167525  0.498145  0.499996  1
  W  W9  1  0.250395  0.623982  0.499997  1
  W  W10  1  0.335816  0.749827  0.499999  1
  W  W11  1  0.417568  0.875181  0.500000  1
  W  W12  1  -0.000000  0.000258  0.500003  1
  W  W13  1  0.083462  0.124862  0.500002  1
  W  W14  1  0.166796  0.249572  0.500001  1
  W  W15  1  0.250301  0.374190  0.499997  1
  W  W16  1  0.333641  0.499386  0.499996  1
  W  W17  1  0.417005  0.624346  0.499996  1
  W  W18  1  0.500000  0.749562  0.499998  1
  W  W19  1  0.582432  0.875181  0.500001  1
  W  W20  1  0.167683  0.000936  0.500003  1
  W  W21  1  0.250320  0.125482  0.500003  1
  W  W22  1  0.333554  0.249964  0.500001  1
  W  W23  1  0.416817  0.374739  0.499998  1
  W  W24  1  0.500000  0.499468  0.499996  1
  W  W25  1  0.582995  0.624346  0.499997  1
  W  W26  1  0.664184  0.749827  0.499999  1
  W  W27  1  0.747477  0.876167  0.500001  1
  W  W28  1  0.334219  0.000747  0.500002  1
  W  W29  1  0.416852  0.125413  0.500002  1
  W  W30  1  0.500000  0.250134  0.500000  1
  W  W31  1  0.583183  0.374739  0.499999  1
  W  W32  1  0.666359  0.499386  0.499997  1
  W  W33  1  0.749605  0.623982  0.499998  1
  W  W34  1  0.826258  0.749545  0.500000  1
  W  W35  1  0.910050  0.877552  0.500001  1
  W  W36  1  0.500000  0.000508  0.500001  1
  W  W37  1  0.583148  0.125413  0.500002  1
  W  W38  1  0.666446  0.249964  0.500000  1
  W  W39  1  0.749699  0.374190  0.499998  1
  W  W40  1  0.832474  0.498146  0.499998  1
  W  W41  1  0.917780  0.622030  0.499999  1
  W  W42  1  0.665781  0.000747  0.500002  1
  W  W43  1  0.749680  0.125482  0.500002  1
  W  W44  1  0.833204  0.249572  0.500000  1
  W  W45  1  0.916553  0.373853  0.499996  1
  W  W46  1  0.832317  0.000936  0.500003  1
  W  W47  1  0.916538  0.124862  0.500002  1
  S  S48  1  0.096561  0.793738  0.386195  1
  S  S49  1  0.170272  0.918768  0.388010  1
  S  S50  1  0.083941  0.538686  0.389277  1
  S  S51  1  0.166831  0.665489  0.390292  1
  S  S52  1  0.254860  0.792666  0.388446  1
  S  S53  1  0.335136  0.917611  0.388931  1
  S  S54  1  0.083385  0.290843  0.389083  1
  S  S55  1  0.166986  0.415264  0.389024  1
  S  S56  1  0.250405  0.540678  0.389104  1
  S  S57  1  0.333951  0.666005  0.389352  1
  S  S58  1  0.417954  0.791701  0.388837  1
  S  S59  1  0.500000  0.917212  0.388958  1
  S  S60  1  0.083333  0.041684  0.389200  1
  S  S61  1  0.166725  0.166539  0.389054  1
  S  S62  1  0.250176  0.291170  0.389062  1
  S  S63  1  0.333536  0.416149  0.389152  1
  S  S64  1  0.416856  0.541064  0.389115  1
  S  S65  1  0.500000  0.666055  0.389057  1
  S  S66  1  0.582046  0.791701  0.388837  1
  S  S67  1  0.664864  0.917610  0.388930  1
  S  S68  1  0.250852  0.042531  0.389119  1
  S  S69  1  0.333584  0.166944  0.389047  1
  S  S70  1  0.416760  0.291639  0.389066  1
  S  S71  1  0.500000  0.416319  0.389036  1
  S  S72  1  0.583144  0.541064  0.389115  1
  S  S73  1  0.666049  0.666004  0.389351  1
  S  S74  1  0.745140  0.792665  0.388446  1
  S  S75  1  0.829728  0.918768  0.388009  1
  S  S76  1  0.417091  0.042355  0.388971  1
  S  S77  1  0.500000  0.167047  0.389067  1
  S  S78  1  0.583240  0.291640  0.389066  1
  S  S79  1  0.666464  0.416149  0.389151  1
  S  S80  1  0.749595  0.540678  0.389103  1
  S  S81  1  0.833169  0.665489  0.390292  1
  S  S82  1  0.903438  0.793738  0.386195  1
  S  S83  1  0.000000  0.915956  0.390339  1
  S  S84  1  0.582909  0.042355  0.388971  1
  S  S85  1  0.666416  0.166943  0.389047  1
  S  S86  1  0.749824  0.291171  0.389061  1
  S  S87  1  0.833014  0.415264  0.389023  1
  S  S88  1  0.916059  0.538687  0.389278  1
  S  S89  1  0.000000  0.661617  0.390793  1
  S  S90  1  0.749148  0.042531  0.389119  1
  S  S91  1  0.833275  0.166540  0.389054  1
  S  S92  1  0.916615  0.290843  0.389082  1
  S  S93  1  0.000000  0.414988  0.388875  1
  S  S94  1  0.916667  0.041684  0.389201  1
  S  S95  1  -0.000000  0.166296  0.389150  1
  S  S96  1  0.096561  0.793738  0.613804  1
  S  S97  1  0.170272  0.918769  0.611989  1
  S  S98  1  0.083940  0.538687  0.610726  1
  S  S99  1  0.166832  0.665490  0.609709  1
  S  S100  1  0.254860  0.792666  0.611555  1
  S  S101  1  0.335136  0.917611  0.611069  1
  S  S102  1  0.083386  0.290843  0.610918  1
  S  S103  1  0.166986  0.415264  0.610980  1
  S  S104  1  0.250405  0.540679  0.610901  1
  S  S105  1  0.333951  0.666004  0.610651  1
  S  S106  1  0.417955  0.791701  0.611163  1
  S  S107  1  0.500000  0.917213  0.611044  1
  S  S108  1  0.083333  0.041684  0.610797  1
  S  S109  1  0.166724  0.166540  0.610944  1
  S  S110  1  0.250176  0.291170  0.610940  1
  S  S111  1  0.333535  0.416149  0.610853  1
  S  S112  1  0.416855  0.541064  0.610886  1
  S  S113  1  0.500000  0.666055  0.610943  1
  S  S114  1  0.582045  0.791701  0.611163  1
  S  S115  1  0.664864  0.917611  0.611068  1
  S  S116  1  0.250852  0.042530  0.610878  1
  S  S117  1  0.333583  0.166944  0.610952  1
  S  S118  1  0.416761  0.291639  0.610936  1
  S  S119  1  0.500000  0.416319  0.610967  1
  S  S120  1  0.583145  0.541064  0.610885  1
  S  S121  1  0.666049  0.666004  0.610650  1
  S  S122  1  0.745140  0.792666  0.611554  1
  S  S123  1  0.829728  0.918768  0.611988  1
  S  S124  1  0.417092  0.042354  0.611027  1
  S  S125  1  0.500000  0.167047  0.610931  1
  S  S126  1  0.583240  0.291639  0.610935  1
  S  S127  1  0.666465  0.416149  0.610852  1
  S  S128  1  0.749595  0.540679  0.610901  1
  S  S129  1  0.833168  0.665490  0.609709  1
  S  S130  1  0.903439  0.793738  0.613804  1
  S  S131  1  0.000000  0.915956  0.609660  1
  S  S132  1  0.582908  0.042354  0.611027  1
  S  S133  1  0.666416  0.166944  0.610951  1
  S  S134  1  0.749824  0.291170  0.610939  1
  S  S135  1  0.833014  0.415264  0.610979  1
  S  S136  1  0.916060  0.538687  0.610726  1
  S  S137  1  0.000000  0.661617  0.609211  1
  S  S138  1  0.749148  0.042530  0.610878  1
  S  S139  1  0.833276  0.166540  0.610944  1
  S  S140  1  0.916614  0.290843  0.610917  1
  S  S141  1  -0.000000  0.414989  0.611128  1
  S  S142  1  0.916666  0.041684  0.610797  1
  S  S143  1  -0.000000  0.166296  0.610847  1
  Br  Br144  1  0.000000  0.784148  0.500000  1
