# 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  0.089523  0.874408  0.500000  1
  W  W2  1  0.999443  0.497050  0.499996  1
  W  W3  1  0.080474  0.619456  0.499998  1
  W  W4  1  0.169108  0.755166  0.500001  1
  W  W5  1  0.253819  0.877278  0.500003  1
  W  W6  1  0.999741  0.248699  0.499992  1
  W  W7  1  0.083069  0.373302  0.499994  1
  W  W8  1  0.166307  0.498182  0.499998  1
  W  W9  1  0.248314  0.625602  0.500001  1
  W  W10  1  0.335085  0.750106  0.500004  1
  W  W11  1  0.417292  0.875881  0.500004  1
  W  W12  1  0.999712  0.998366  0.499996  1
  W  W13  1  0.082982  0.124106  0.499994  1
  W  W14  1  0.166506  0.249259  0.499994  1
  W  W15  1  0.249920  0.374267  0.499998  1
  W  W16  1  0.332556  0.500052  0.499999  1
  W  W17  1  0.415688  0.625041  0.500002  1
  W  W18  1  0.499725  0.750161  0.500002  1
  W  W19  1  0.582150  0.875387  0.500000  1
  W  W20  1  0.167636  0.001723  0.499999  1
  W  W21  1  0.250315  0.125585  0.499997  1
  W  W22  1  0.333368  0.250150  0.499998  1
  W  W23  1  0.416380  0.375210  0.499999  1
  W  W24  1  0.499507  0.500011  0.500000  1
  W  W25  1  0.582594  0.624804  0.499999  1
  W  W26  1  0.664548  0.750325  0.499995  1
  W  W27  1  0.747148  0.875890  0.499995  1
  W  W28  1  0.334246  0.001153  0.500002  1
  W  W29  1  0.416692  0.125803  0.500001  1
  W  W30  1  0.499844  0.250428  0.500001  1
  W  W31  1  0.583079  0.374965  0.500001  1
  W  W32  1  0.666214  0.499606  0.500000  1
  W  W33  1  0.749477  0.624647  0.499995  1
  W  W34  1  0.829472  0.750195  0.499992  1
  W  W35  1  0.909823  0.875555  0.499994  1
  W  W36  1  0.499697  0.000808  0.500004  1
  W  W37  1  0.582785  0.125481  0.500003  1
  W  W38  1  0.666229  0.249874  0.500001  1
  W  W39  1  0.749645  0.373985  0.499998  1
  W  W40  1  0.832558  0.497783  0.499997  1
  W  W41  1  0.914952  0.621720  0.499994  1
  W  W42  1  0.665213  0.000561  0.500001  1
  W  W43  1  0.749121  0.125037  0.500000  1
  W  W44  1  0.832984  0.248905  0.499995  1
  W  W45  1  0.916120  0.373164  0.499994  1
  W  W46  1  0.831353  0.000425  0.499999  1
  W  W47  1  0.916224  0.123924  0.499995  1
  S  S48  1  0.105378  0.802747  0.366477  1
  S  S49  1  0.170317  0.919167  0.389716  1
  S  S50  1  0.082788  0.537663  0.388227  1
  S  S51  1  0.162718  0.667995  0.392097  1
  S  S52  1  0.254067  0.793585  0.389698  1
  S  S53  1  0.335546  0.918401  0.388159  1
  S  S54  1  0.083085  0.290313  0.389095  1
  S  S55  1  0.166511  0.415129  0.389162  1
  S  S56  1  0.248917  0.541917  0.389684  1
  S  S57  1  0.332080  0.666596  0.389270  1
  S  S58  1  0.417420  0.792184  0.389063  1
  S  S59  1  0.499845  0.917509  0.388970  1
  S  S60  1  0.082565  0.040759  0.389177  1
  S  S61  1  0.166312  0.166132  0.389234  1
  S  S62  1  0.249858  0.291151  0.389179  1
  S  S63  1  0.332916  0.416691  0.389290  1
  S  S64  1  0.415959  0.541662  0.389388  1
  S  S65  1  0.499243  0.666530  0.389386  1
  S  S66  1  0.582176  0.791976  0.388847  1
  S  S67  1  0.664641  0.917375  0.388873  1
  S  S68  1  0.250829  0.042797  0.389035  1
  S  S69  1  0.333450  0.167197  0.389025  1
  S  S70  1  0.416556  0.292028  0.389203  1
  S  S71  1  0.499755  0.416766  0.389269  1
  S  S72  1  0.582893  0.541490  0.389306  1
  S  S73  1  0.665855  0.666496  0.389477  1
  S  S74  1  0.746823  0.792258  0.388981  1
  S  S75  1  0.829253  0.918106  0.388118  1
  S  S76  1  0.416953  0.042786  0.388973  1
  S  S77  1  0.499822  0.167339  0.389092  1
  S  S78  1  0.583155  0.291841  0.389144  1
  S  S79  1  0.666497  0.416312  0.389284  1
  S  S80  1  0.749597  0.541021  0.389472  1
  S  S81  1  0.832911  0.666359  0.389961  1
  S  S82  1  0.910568  0.793694  0.391222  1
  S  S83  1  0.999324  0.913060  0.392011  1
  S  S84  1  0.582553  0.042392  0.388953  1
  S  S85  1  0.666072  0.166836  0.389089  1
  S  S86  1  0.749758  0.290862  0.389176  1
  S  S87  1  0.832878  0.414954  0.388960  1
  S  S88  1  0.915641  0.538590  0.389061  1
  S  S89  1  0.998952  0.660891  0.391257  1
  S  S90  1  0.748486  0.042128  0.389041  1
  S  S91  1  0.832969  0.165767  0.389173  1
  S  S92  1  0.916370  0.290141  0.389117  1
  S  S93  1  0.999512  0.414294  0.388967  1
  S  S94  1  0.916294  0.040422  0.389573  1
  S  S95  1  0.999594  0.165485  0.389255  1
  S  S96  1  0.105373  0.802746  0.633523  1
  S  S97  1  0.170313  0.919167  0.610289  1
  S  S98  1  0.082786  0.537662  0.611771  1
  S  S99  1  0.162716  0.667994  0.607906  1
  S  S100  1  0.254064  0.793585  0.610314  1
  S  S101  1  0.335545  0.918402  0.611854  1
  S  S102  1  0.083083  0.290313  0.610897  1
  S  S103  1  0.166508  0.415127  0.610835  1
  S  S104  1  0.248916  0.541915  0.610320  1
  S  S105  1  0.332080  0.666594  0.610739  1
  S  S106  1  0.417421  0.792183  0.610952  1
  S  S107  1  0.499847  0.917509  0.611046  1
  S  S108  1  0.082562  0.040762  0.610819  1
  S  S109  1  0.166308  0.166132  0.610762  1
  S  S110  1  0.249854  0.291151  0.610821  1
  S  S111  1  0.332914  0.416691  0.610714  1
  S  S112  1  0.415958  0.541661  0.610617  1
  S  S113  1  0.499246  0.666528  0.610622  1
  S  S114  1  0.582179  0.791975  0.611159  1
  S  S115  1  0.664644  0.917373  0.611132  1
  S  S116  1  0.250827  0.042799  0.610972  1
  S  S117  1  0.333447  0.167198  0.610983  1
  S  S118  1  0.416554  0.292029  0.610805  1
  S  S119  1  0.499755  0.416766  0.610738  1
  S  S120  1  0.582895  0.541491  0.610696  1
  S  S121  1  0.665858  0.666497  0.610517  1
  S  S122  1  0.746826  0.792257  0.611013  1
  S  S123  1  0.829255  0.918104  0.611877  1
  S  S124  1  0.416951  0.042787  0.611040  1
  S  S125  1  0.499820  0.167338  0.610922  1
  S  S126  1  0.583156  0.291842  0.610865  1
  S  S127  1  0.666500  0.416313  0.610718  1
  S  S128  1  0.749599  0.541023  0.610523  1
  S  S129  1  0.832912  0.666360  0.610026  1
  S  S130  1  0.910568  0.793693  0.608767  1
  S  S131  1  0.999321  0.913061  0.607984  1
  S  S132  1  0.582555  0.042392  0.611060  1
  S  S133  1  0.666075  0.166836  0.610920  1
  S  S134  1  0.749761  0.290863  0.610823  1
  S  S135  1  0.832880  0.414955  0.611035  1
  S  S136  1  0.915641  0.538591  0.610932  1
  S  S137  1  0.998950  0.660891  0.608736  1
  S  S138  1  0.748489  0.042128  0.610962  1
  S  S139  1  0.832974  0.165769  0.610823  1
  S  S140  1  0.916372  0.290141  0.610874  1
  S  S141  1  0.999512  0.414293  0.611025  1
  S  S142  1  0.916294  0.040422  0.610422  1
  S  S143  1  0.999594  0.165486  0.610737  1
  Br  Br144  1  0.030043  0.764959  0.499994  1
