# 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  0.091024  0.875849  0.495253  1
  W  W2  1  0.999959  0.497673  0.499901  1
  W  W3  1  0.081997  0.622242  0.498746  1
  W  W4  1  0.174801  0.750579  0.494488  1
  W  W5  1  0.253725  0.876434  0.498043  1
  W  W6  1  1.000004  0.249126  0.499985  1
  W  W7  1  0.083339  0.373745  0.499882  1
  W  W8  1  0.167369  0.498130  0.499368  1
  W  W9  1  0.250416  0.624095  0.498376  1
  W  W10  1  0.336874  0.749791  0.499099  1
  W  W11  1  0.417858  0.875455  0.499426  1
  W  W12  1  0.000042  0.999269  0.500322  1
  W  W13  1  0.083432  0.124398  0.499972  1
  W  W14  1  0.166677  0.249380  0.500085  1
  W  W15  1  0.250093  0.374109  0.499962  1
  W  W16  1  0.333481  0.499312  0.499601  1
  W  W17  1  0.417008  0.624220  0.499459  1
  W  W18  1  0.499981  0.749643  0.499671  1
  W  W19  1  0.582167  0.875458  0.500045  1
  W  W20  1  0.168111  0.000907  0.499236  1
  W  W21  1  0.250409  0.125398  0.500049  1
  W  W22  1  0.333439  0.249917  0.500175  1
  W  W23  1  0.416673  0.374624  0.500027  1
  W  W24  1  0.499969  0.499300  0.499866  1
  W  W25  1  0.582969  0.624204  0.500080  1
  W  W26  1  0.663069  0.749780  0.500569  1
  W  W27  1  0.746304  0.876435  0.502102  1
  W  W28  1  0.334531  0.000883  0.499596  1
  W  W29  1  0.416883  0.125516  0.500004  1
  W  W30  1  0.499983  0.250106  0.499970  1
  W  W31  1  0.583252  0.374605  0.499906  1
  W  W32  1  0.666458  0.499274  0.500174  1
  W  W33  1  0.749558  0.624071  0.501447  1
  W  W34  1  0.825142  0.750584  0.506098  1
  W  W35  1  0.909078  0.875854  0.505921  1
  W  W36  1  0.500026  0.000762  0.499759  1
  W  W37  1  0.583139  0.125512  0.499774  1
  W  W38  1  0.666534  0.249886  0.499761  1
  W  W39  1  0.749839  0.374060  0.499944  1
  W  W40  1  0.832551  0.498086  0.500446  1
  W  W41  1  0.917988  0.622194  0.501131  1
  W  W42  1  0.665527  0.000895  0.500185  1
  W  W43  1  0.749640  0.125384  0.499874  1
  W  W44  1  0.833321  0.249355  0.499867  1
  W  W45  1  0.916606  0.373721  0.500001  1
  W  W46  1  0.831969  0.000886  0.501075  1
  W  W47  1  0.916628  0.124393  0.500140  1
  S  S48  1  0.106032  0.797109  0.373522  1
  S  S49  1  0.171467  0.919562  0.386094  1
  S  S50  1  0.083641  0.538589  0.388660  1
  S  S51  1  0.166736  0.665288  0.387957  1
  S  S52  1  0.258062  0.793040  0.386374  1
  S  S53  1  0.336137  0.918196  0.387720  1
  S  S54  1  0.083321  0.290645  0.389111  1
  S  S55  1  0.166825  0.415063  0.388780  1
  S  S56  1  0.250365  0.540442  0.388300  1
  S  S57  1  0.334421  0.665869  0.388265  1
  S  S58  1  0.418760  0.791940  0.388128  1
  S  S59  1  0.500286  0.917532  0.388584  1
  S  S60  1  0.082986  0.041094  0.389152  1
  S  S61  1  0.166654  0.166303  0.389201  1
  S  S62  1  0.250014  0.291017  0.389205  1
  S  S63  1  0.333373  0.415934  0.389101  1
  S  S64  1  0.416906  0.540815  0.388832  1
  S  S65  1  0.500264  0.665938  0.388846  1
  S  S66  1  0.581988  0.791925  0.388692  1
  S  S67  1  0.665025  0.917631  0.389375  1
  S  S68  1  0.251194  0.042773  0.388757  1
  S  S69  1  0.333566  0.167013  0.389160  1
  S  S70  1  0.416617  0.291542  0.389177  1
  S  S71  1  0.499942  0.416120  0.389063  1
  S  S72  1  0.583292  0.540906  0.389211  1
  S  S73  1  0.666387  0.665879  0.389970  1
  S  S74  1  0.745231  0.792613  0.391331  1
  S  S75  1  0.830224  0.917669  0.391416  1
  S  S76  1  0.417268  0.042656  0.388719  1
  S  S77  1  0.499944  0.167114  0.388962  1
  S  S78  1  0.583243  0.291549  0.388969  1
  S  S79  1  0.666623  0.416116  0.389175  1
  S  S80  1  0.749847  0.541079  0.389868  1
  S  S81  1  0.833371  0.666917  0.393668  1
  S  S82  1  0.903100  0.793001  0.392843  1
  S  S83  1  0.998103  0.914568  0.391571  1
  S  S84  1  0.583003  0.042454  0.388764  1
  S  S85  1  0.666500  0.166884  0.388791  1
  S  S86  1  0.750021  0.291073  0.388922  1
  S  S87  1  0.833130  0.415332  0.389158  1
  S  S88  1  0.915845  0.539128  0.389829  1
  S  S89  1  0.999417  0.661813  0.390735  1
  S  S90  1  0.749280  0.042171  0.389405  1
  S  S91  1  0.833488  0.166192  0.389070  1
  S  S92  1  0.916716  0.290694  0.389055  1
  S  S93  1  0.999891  0.414975  0.388826  1
  S  S94  1  0.916579  0.040837  0.389861  1
  S  S95  1  0.999981  0.165889  0.389263  1
  S  S96  1  0.097836  0.793198  0.609061  1
  S  S97  1  0.170200  0.917859  0.609163  1
  S  S98  1  0.084067  0.539134  0.609976  1
  S  S99  1  0.166691  0.666749  0.606443  1
  S  S100  1  0.255076  0.792600  0.608823  1
  S  S101  1  0.335246  0.917625  0.610412  1
  S  S102  1  0.083280  0.290750  0.610873  1
  S  S103  1  0.166789  0.415409  0.610703  1
  S  S104  1  0.250117  0.541106  0.609915  1
  S  S105  1  0.333698  0.665896  0.609676  1
  S  S106  1  0.418093  0.791926  0.610753  1
  S  S107  1  0.499751  0.917513  0.610843  1
  S  S108  1  0.083603  0.040980  0.610501  1
  S  S109  1  0.166619  0.166242  0.610915  1
  S  S110  1  0.249957  0.291133  0.611009  1
  S  S111  1  0.333298  0.416203  0.610703  1
  S  S112  1  0.416676  0.540990  0.610457  1
  S  S113  1  0.499727  0.665989  0.610582  1
  S  S114  1  0.581075  0.791943  0.611319  1
  S  S115  1  0.663679  0.918220  0.612050  1
  S  S116  1  0.250966  0.042237  0.610587  1
  S  S117  1  0.333571  0.166887  0.611081  1
  S  S118  1  0.416718  0.291572  0.610985  1
  S  S119  1  0.499978  0.416182  0.610813  1
  S  S120  1  0.583024  0.540859  0.610827  1
  S  S121  1  0.665453  0.665848  0.611375  1
  S  S122  1  0.741517  0.793036  0.613704  1
  S  S123  1  0.828277  0.919675  0.614454  1
  S  S124  1  0.417129  0.042412  0.610900  1
  S  S125  1  0.500068  0.167068  0.610874  1
  S  S126  1  0.583345  0.291526  0.610775  1
  S  S127  1  0.666556  0.415935  0.610775  1
  S  S128  1  0.749542  0.540396  0.611482  1
  S  S129  1  0.833164  0.665100  0.612129  1
  S  S130  1  0.893286  0.797043  0.627589  1
  S  S131  1  0.001978  0.914831  0.609569  1
  S  S132  1  0.582700  0.042622  0.610955  1
  S  S133  1  0.666416  0.166959  0.610716  1
  S  S134  1  0.749947  0.290984  0.610733  1
  S  S135  1  0.833106  0.415037  0.611081  1
  S  S136  1  0.916272  0.538513  0.611165  1
  S  S137  1  1.000507  0.661792  0.609177  1
  S  S138  1  0.748718  0.042817  0.611230  1
  S  S139  1  0.833337  0.166317  0.610785  1
  S  S140  1  0.916663  0.290653  0.610827  1
  S  S141  1  1.000037  0.415000  0.611025  1
  S  S142  1  0.916991  0.041225  0.611199  1
  S  S143  1  1.000077  0.165944  0.610786  1
  Br  Br144  1  0.000270  0.785709  0.501933  1
