# 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  0.091097  0.880427  0.500000  1
  W  W2  1  0.000000  0.494658  0.500000  1
  W  W3  1  0.084022  0.616882  0.500000  1
  W  W4  1  0.173808  0.752551  0.500000  1
  W  W5  1  0.253831  0.877411  0.500000  1
  W  W6  1  0.000000  0.247615  0.500000  1
  W  W7  1  0.083543  0.371837  0.499999  1
  W  W8  1  0.166015  0.496914  0.499999  1
  W  W9  1  0.248566  0.625339  0.500000  1
  W  W10  1  0.334715  0.751910  0.500000  1
  W  W11  1  0.417923  0.876585  0.499998  1
  W  W12  1  0.000000  -0.001338  0.500001  1
  W  W13  1  0.083510  0.123694  0.499999  1
  W  W14  1  0.167099  0.248472  0.499999  1
  W  W15  1  0.250150  0.373506  0.499997  1
  W  W16  1  0.332988  0.500240  0.499998  1
  W  W17  1  0.416388  0.625859  0.500000  1
  W  W18  1  0.500000  0.751236  0.499998  1
  W  W19  1  0.582076  0.876585  0.499999  1
  W  W20  1  0.169548  0.000233  0.499999  1
  W  W21  1  0.251587  0.125615  0.499998  1
  W  W22  1  0.333790  0.250135  0.499997  1
  W  W23  1  0.416596  0.375601  0.499997  1
  W  W24  1  0.500000  0.500939  0.499998  1
  W  W25  1  0.583612  0.625859  0.500000  1
  W  W26  1  0.665286  0.751909  0.500002  1
  W  W27  1  0.746169  0.877411  0.500003  1
  W  W28  1  0.335075  0.001641  0.500000  1
  W  W29  1  0.417029  0.126380  0.499998  1
  W  W30  1  0.499999  0.251033  0.499997  1
  W  W31  1  0.583404  0.375600  0.499998  1
  W  W32  1  0.667012  0.500240  0.499999  1
  W  W33  1  0.751434  0.625339  0.500000  1
  W  W34  1  0.826191  0.752551  0.500001  1
  W  W35  1  0.908903  0.880426  0.500000  1
  W  W36  1  0.500000  0.001445  0.500000  1
  W  W37  1  0.582972  0.126380  0.500001  1
  W  W38  1  0.666210  0.250134  0.500001  1
  W  W39  1  0.749850  0.373506  0.499999  1
  W  W40  1  0.833985  0.496914  0.500000  1
  W  W41  1  0.915978  0.616882  0.500000  1
  W  W42  1  0.664925  0.001640  0.500004  1
  W  W43  1  0.748413  0.125615  0.500002  1
  W  W44  1  0.832901  0.248471  0.500002  1
  W  W45  1  0.916457  0.371837  0.500000  1
  W  W46  1  0.830452  0.000233  0.500001  1
  W  W47  1  0.916490  0.123693  0.500000  1
  S  S48  1  0.094599  0.798257  0.386420  1
  S  S49  1  0.172209  0.919113  0.386625  1
  S  S50  1  0.083058  0.535803  0.387612  1
  S  S51  1  0.164125  0.667437  0.391805  1
  S  S52  1  0.253968  0.794246  0.387602  1
  S  S53  1  0.336068  0.918760  0.388414  1
  S  S54  1  0.083442  0.289067  0.389134  1
  S  S55  1  0.166737  0.414104  0.389158  1
  S  S56  1  0.249182  0.541399  0.389708  1
  S  S57  1  0.332618  0.667356  0.389763  1
  S  S58  1  0.417525  0.793035  0.389056  1
  S  S59  1  0.500000  0.918352  0.388682  1
  S  S60  1  0.083851  0.040591  0.389373  1
  S  S61  1  0.167077  0.165420  0.389334  1
  S  S62  1  0.250178  0.290589  0.389055  1
  S  S63  1  0.332953  0.416806  0.389552  1
  S  S64  1  0.416293  0.542464  0.389642  1
  S  S65  1  0.500000  0.667578  0.389619  1
  S  S66  1  0.582475  0.793035  0.389056  1
  S  S67  1  0.663933  0.918760  0.388413  1
  S  S68  1  0.251654  0.042745  0.389097  1
  S  S69  1  0.334111  0.167487  0.388702  1
  S  S70  1  0.416718  0.292507  0.389228  1
  S  S71  1  0.500000  0.417550  0.389558  1
  S  S72  1  0.583707  0.542464  0.389642  1
  S  S73  1  0.667383  0.667355  0.389764  1
  S  S74  1  0.746032  0.794246  0.387602  1
  S  S75  1  0.827791  0.919113  0.386624  1
  S  S76  1  0.417461  0.043329  0.388880  1
  S  S77  1  0.500000  0.168030  0.389042  1
  S  S78  1  0.583282  0.292507  0.389228  1
  S  S79  1  0.667047  0.416805  0.389552  1
  S  S80  1  0.750818  0.541399  0.389706  1
  S  S81  1  0.835875  0.667436  0.391805  1
  S  S82  1  0.905399  0.798257  0.386417  1
  S  S83  1  0.000000  0.914396  0.391945  1
  S  S84  1  0.582539  0.043329  0.388879  1
  S  S85  1  0.665889  0.167486  0.388701  1
  S  S86  1  0.749822  0.290589  0.389056  1
  S  S87  1  0.833263  0.414104  0.389157  1
  S  S88  1  0.916942  0.535802  0.387613  1
  S  S89  1  -0.000000  0.655121  0.388300  1
  S  S90  1  0.748345  0.042745  0.389095  1
  S  S91  1  0.832923  0.165420  0.389332  1
  S  S92  1  0.916558  0.289067  0.389134  1
  S  S93  1  0.000000  0.412317  0.388610  1
  S  S94  1  0.916150  0.040591  0.389371  1
  S  S95  1  0.000000  0.164663  0.389265  1
  S  S96  1  0.094600  0.798257  0.613581  1
  S  S97  1  0.172209  0.919113  0.613375  1
  S  S98  1  0.083058  0.535802  0.612389  1
  S  S99  1  0.164126  0.667437  0.608197  1
  S  S100  1  0.253968  0.794246  0.612398  1
  S  S101  1  0.336068  0.918760  0.611586  1
  S  S102  1  0.083442  0.289067  0.610866  1
  S  S103  1  0.166737  0.414104  0.610844  1
  S  S104  1  0.249182  0.541400  0.610295  1
  S  S105  1  0.332618  0.667356  0.610237  1
  S  S106  1  0.417525  0.793035  0.610944  1
  S  S107  1  0.500000  0.918352  0.611316  1
  S  S108  1  0.083850  0.040591  0.610626  1
  S  S109  1  0.167076  0.165420  0.610666  1
  S  S110  1  0.250178  0.290589  0.610947  1
  S  S111  1  0.332953  0.416806  0.610451  1
  S  S112  1  0.416293  0.542464  0.610360  1
  S  S113  1  0.500000  0.667579  0.610379  1
  S  S114  1  0.582475  0.793035  0.610944  1
  S  S115  1  0.663931  0.918760  0.611585  1
  S  S116  1  0.251655  0.042745  0.610904  1
  S  S117  1  0.334111  0.167487  0.611300  1
  S  S118  1  0.416718  0.292507  0.610775  1
  S  S119  1  0.500000  0.417550  0.610446  1
  S  S120  1  0.583707  0.542464  0.610359  1
  S  S121  1  0.667382  0.667356  0.610237  1
  S  S122  1  0.746031  0.794246  0.612399  1
  S  S123  1  0.827792  0.919113  0.613374  1
  S  S124  1  0.417462  0.043329  0.611120  1
  S  S125  1  0.500000  0.168030  0.610959  1
  S  S126  1  0.583280  0.292507  0.610775  1
  S  S127  1  0.667048  0.416806  0.610451  1
  S  S128  1  0.750818  0.541400  0.610294  1
  S  S129  1  0.835874  0.667437  0.608196  1
  S  S130  1  0.905401  0.798256  0.613580  1
  S  S131  1  -0.000000  0.914397  0.608054  1
  S  S132  1  0.582538  0.043329  0.611120  1
  S  S133  1  0.665890  0.167485  0.611298  1
  S  S134  1  0.749823  0.290589  0.610946  1
  S  S135  1  0.833263  0.414104  0.610844  1
  S  S136  1  0.916942  0.535803  0.612389  1
  S  S137  1  0.000000  0.655121  0.611700  1
  S  S138  1  0.748345  0.042745  0.610903  1
  S  S139  1  0.832924  0.165420  0.610665  1
  S  S140  1  0.916558  0.289067  0.610866  1
  S  S141  1  0.000000  0.412316  0.611393  1
  S  S142  1  0.916149  0.040591  0.610625  1
  S  S143  1  -0.000000  0.164662  0.610732  1
  Br  Br144  1  0.000000  0.753920  0.500000  1
