# 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  0.086146  0.878209  0.499997  1
  W  W2  1  0.000000  0.493959  0.500001  1
  W  W3  1  0.078182  0.619478  0.500000  1
  W  W4  1  0.170279  0.755756  0.500000  1
  W  W5  1  0.252665  0.877339  0.500002  1
  W  W6  1  0.000000  0.248815  0.499998  1
  W  W7  1  0.083609  0.372634  0.500000  1
  W  W8  1  0.168269  0.497131  0.500001  1
  W  W9  1  0.248027  0.626063  0.500000  1
  W  W10  1  0.334812  0.751617  0.500000  1
  W  W11  1  0.417509  0.876688  0.500004  1
  W  W12  1  -0.000000  0.000438  0.499996  1
  W  W13  1  0.083625  0.125016  0.499998  1
  W  W14  1  0.167291  0.249385  0.499997  1
  W  W15  1  0.250632  0.374237  0.499999  1
  W  W16  1  0.333008  0.500915  0.499999  1
  W  W17  1  0.416236  0.626059  0.499998  1
  W  W18  1  0.500000  0.751191  0.500000  1
  W  W19  1  0.582491  0.876688  0.500004  1
  W  W20  1  0.168644  0.002026  0.499999  1
  W  W21  1  0.250952  0.125895  0.500000  1
  W  W22  1  0.333877  0.250590  0.499999  1
  W  W23  1  0.416789  0.376002  0.499998  1
  W  W24  1  0.500000  0.501067  0.499998  1
  W  W25  1  0.583764  0.626059  0.499999  1
  W  W26  1  0.665188  0.751617  0.500000  1
  W  W27  1  0.747334  0.877339  0.500002  1
  W  W28  1  0.334510  0.001820  0.500003  1
  W  W29  1  0.417135  0.126363  0.500002  1
  W  W30  1  0.500000  0.251198  0.500003  1
  W  W31  1  0.583211  0.376002  0.500000  1
  W  W32  1  0.666992  0.500915  0.500001  1
  W  W33  1  0.751973  0.626063  0.500001  1
  W  W34  1  0.829721  0.755756  0.500000  1
  W  W35  1  0.913854  0.878209  0.499997  1
  W  W36  1  0.500000  0.001573  0.500005  1
  W  W37  1  0.582866  0.126362  0.500003  1
  W  W38  1  0.666123  0.250590  0.500003  1
  W  W39  1  0.749368  0.374236  0.500002  1
  W  W40  1  0.831731  0.497131  0.500002  1
  W  W41  1  0.921818  0.619478  0.500001  1
  W  W42  1  0.665490  0.001819  0.500004  1
  W  W43  1  0.749048  0.125895  0.500003  1
  W  W44  1  0.832709  0.249385  0.500000  1
  W  W45  1  0.916391  0.372634  0.500002  1
  W  W46  1  0.831356  0.002026  0.500000  1
  W  W47  1  0.916375  0.125016  0.499999  1
  S  S48  1  0.090100  0.796785  0.389810  1
  S  S49  1  0.169394  0.919495  0.389073  1
  S  S50  1  0.084012  0.536022  0.390326  1
  S  S51  1  0.162290  0.669125  0.392794  1
  S  S52  1  0.253671  0.794420  0.388287  1
  S  S53  1  0.335017  0.918776  0.388794  1
  S  S54  1  0.083648  0.289956  0.389038  1
  S  S55  1  0.167221  0.414534  0.388981  1
  S  S56  1  0.249425  0.542643  0.389339  1
  S  S57  1  0.332142  0.667602  0.389858  1
  S  S58  1  0.417547  0.793132  0.389060  1
  S  S59  1  0.500000  0.918363  0.388853  1
  S  S60  1  0.083711  0.042009  0.389361  1
  S  S61  1  0.167074  0.166491  0.389126  1
  S  S62  1  0.250507  0.291324  0.389017  1
  S  S63  1  0.333367  0.417430  0.389408  1
  S  S64  1  0.416428  0.542738  0.389471  1
  S  S65  1  0.500000  0.667558  0.389462  1
  S  S66  1  0.582453  0.793132  0.389060  1
  S  S67  1  0.664982  0.918776  0.388794  1
  S  S68  1  0.251372  0.043205  0.388763  1
  S  S69  1  0.333949  0.167629  0.389010  1
  S  S70  1  0.416838  0.292779  0.389188  1
  S  S71  1  0.500000  0.417825  0.389265  1
  S  S72  1  0.583572  0.542738  0.389471  1
  S  S73  1  0.667858  0.667602  0.389858  1
  S  S74  1  0.746330  0.794420  0.388287  1
  S  S75  1  0.830606  0.919495  0.389073  1
  S  S76  1  0.417275  0.043311  0.388924  1
  S  S77  1  0.500000  0.168108  0.389006  1
  S  S78  1  0.583162  0.292779  0.389188  1
  S  S79  1  0.666632  0.417430  0.389408  1
  S  S80  1  0.750575  0.542643  0.389338  1
  S  S81  1  0.837710  0.669125  0.392795  1
  S  S82  1  0.909900  0.796785  0.389810  1
  S  S83  1  -0.000000  0.917035  0.390163  1
  S  S84  1  0.582725  0.043312  0.388924  1
  S  S85  1  0.666051  0.167629  0.389010  1
  S  S86  1  0.749493  0.291324  0.389015  1
  S  S87  1  0.832779  0.414534  0.388979  1
  S  S88  1  0.915989  0.536022  0.390326  1
  S  S89  1  -0.000000  0.637499  0.362859  1
  S  S90  1  0.748628  0.043205  0.388763  1
  S  S91  1  0.832926  0.166491  0.389125  1
  S  S92  1  0.916353  0.289956  0.389036  1
  S  S93  1  0.000000  0.412438  0.387959  1
  S  S94  1  0.916289  0.042009  0.389361  1
  S  S95  1  -0.000000  0.166001  0.389097  1
  S  S96  1  0.090099  0.796786  0.610188  1
  S  S97  1  0.169393  0.919494  0.610926  1
  S  S98  1  0.084011  0.536022  0.609672  1
  S  S99  1  0.162291  0.669125  0.607204  1
  S  S100  1  0.253670  0.794420  0.611711  1
  S  S101  1  0.335017  0.918776  0.611202  1
  S  S102  1  0.083649  0.289957  0.610967  1
  S  S103  1  0.167222  0.414535  0.611021  1
  S  S104  1  0.249425  0.542644  0.610660  1
  S  S105  1  0.332142  0.667602  0.610140  1
  S  S106  1  0.417547  0.793132  0.610938  1
  S  S107  1  0.500000  0.918363  0.611143  1
  S  S108  1  0.083711  0.042008  0.610644  1
  S  S109  1  0.167075  0.166492  0.610879  1
  S  S110  1  0.250508  0.291324  0.610985  1
  S  S111  1  0.333368  0.417430  0.610591  1
  S  S112  1  0.416429  0.542738  0.610526  1
  S  S113  1  0.500000  0.667558  0.610534  1
  S  S114  1  0.582453  0.793132  0.610938  1
  S  S115  1  0.664982  0.918776  0.611203  1
  S  S116  1  0.251373  0.043205  0.611239  1
  S  S117  1  0.333949  0.167630  0.610991  1
  S  S118  1  0.416837  0.292780  0.610811  1
  S  S119  1  0.500000  0.417825  0.610731  1
  S  S120  1  0.583572  0.542737  0.610526  1
  S  S121  1  0.667858  0.667602  0.610140  1
  S  S122  1  0.746330  0.794420  0.611711  1
  S  S123  1  0.830607  0.919494  0.610926  1
  S  S124  1  0.417276  0.043311  0.611077  1
  S  S125  1  0.500000  0.168108  0.610995  1
  S  S126  1  0.583163  0.292779  0.610811  1
  S  S127  1  0.666633  0.417430  0.610590  1
  S  S128  1  0.750575  0.542643  0.610659  1
  S  S129  1  0.837710  0.669125  0.607204  1
  S  S130  1  0.909901  0.796786  0.610188  1
  S  S131  1  0.000000  0.917033  0.609835  1
  S  S132  1  0.582724  0.043311  0.611077  1
  S  S133  1  0.666051  0.167630  0.610990  1
  S  S134  1  0.749493  0.291325  0.610982  1
  S  S135  1  0.832778  0.414534  0.611019  1
  S  S136  1  0.915989  0.536022  0.609672  1
  S  S137  1  -0.000000  0.637498  0.637140  1
  S  S138  1  0.748627  0.043205  0.611238  1
  S  S139  1  0.832925  0.166492  0.610878  1
  S  S140  1  0.916351  0.289957  0.610966  1
  S  S141  1  -0.000000  0.412440  0.612041  1
  S  S142  1  0.916289  0.042008  0.610643  1
  S  S143  1  -0.000000  0.166001  0.610911  1
  Br  Br144  1  -0.000000  0.718065  0.500000  1
