# generated using pymatgen
data_W48S95Br
_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   W48S95Br
_chemical_formula_sum   'W48 S95 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  -0.002548  0.748699  0.497635  1
  W  W2  1  0.083328  0.877700  0.497844  1
  W  W3  1  -0.000019  0.500031  0.500350  1
  W  W4  1  0.083335  0.625739  0.498951  1
  W  W5  1  0.169213  0.748694  0.497649  1
  W  W6  1  0.249264  0.874699  0.499009  1
  W  W7  1  -0.000054  0.250216  0.500779  1
  W  W8  1  0.083334  0.375185  0.500694  1
  W  W9  1  0.166687  0.500031  0.500351  1
  W  W10  1  0.250312  0.624769  0.499689  1
  W  W11  1  0.333731  0.749886  0.499828  1
  W  W12  1  0.416704  0.875011  0.500594  1
  W  W13  1  -0.000103  0.000433  0.499690  1
  W  W14  1  0.083333  0.125414  0.500501  1
  W  W15  1  0.166721  0.250216  0.500779  1
  W  W16  1  0.250017  0.375072  0.500623  1
  W  W17  1  0.333579  0.499839  0.500550  1
  W  W18  1  0.416952  0.624780  0.500664  1
  W  W19  1  0.500180  0.749839  0.501028  1
  W  W20  1  0.583333  0.874959  0.501008  1
  W  W21  1  0.166769  0.000433  0.499690  1
  W  W22  1  0.250038  0.125314  0.500523  1
  W  W23  1  0.333339  0.250071  0.500501  1
  W  W24  1  0.416740  0.374932  0.500379  1
  W  W25  1  0.500061  0.499803  0.500646  1
  W  W26  1  0.583334  0.624852  0.501028  1
  W  W27  1  0.666486  0.749839  0.501029  1
  W  W28  1  0.749963  0.875011  0.500596  1
  W  W29  1  0.333367  0.000038  0.500343  1
  W  W30  1  0.416685  0.124979  0.500417  1
  W  W31  1  0.500047  0.249895  0.500134  1
  W  W32  1  0.583334  0.374865  0.500199  1
  W  W33  1  0.666606  0.499803  0.500647  1
  W  W34  1  0.749715  0.624780  0.500665  1
  W  W35  1  0.832937  0.749887  0.499825  1
  W  W36  1  0.917401  0.874702  0.499009  1
  W  W37  1  0.499957  -0.000075  0.500732  1
  W  W38  1  0.583334  0.124969  0.500434  1
  W  W39  1  0.666620  0.249896  0.500135  1
  W  W40  1  0.749927  0.374932  0.500380  1
  W  W41  1  0.833089  0.499840  0.500550  1
  W  W42  1  0.916356  0.624770  0.499686  1
  W  W43  1  0.666710  -0.000075  0.500733  1
  W  W44  1  0.749982  0.124979  0.500417  1
  W  W45  1  0.833328  0.250071  0.500501  1
  W  W46  1  0.916651  0.375072  0.500623  1
  W  W47  1  0.833300  0.000039  0.500344  1
  W  W48  1  0.916629  0.125315  0.500523  1
  S  S49  1  0.167452  0.918270  0.387636  1
  S  S50  1  0.083334  0.541646  0.389496  1
  S  S51  1  0.167829  0.665279  0.387550  1
  S  S52  1  0.252010  0.791503  0.387679  1
  S  S53  1  0.333447  0.916662  0.389608  1
  S  S54  1  0.083333  0.291841  0.390060  1
  S  S55  1  0.166652  0.416655  0.389813  1
  S  S56  1  0.250312  0.541182  0.389509  1
  S  S57  1  0.334138  0.666304  0.389405  1
  S  S58  1  0.417387  0.791686  0.389814  1
  S  S59  1  0.500135  0.916600  0.390066  1
  S  S60  1  0.083333  0.042504  0.389324  1
  S  S61  1  0.166718  0.167059  0.389881  1
  S  S62  1  0.249959  0.291792  0.389908  1
  S  S63  1  0.333366  0.416563  0.389758  1
  S  S64  1  0.416899  0.541489  0.389867  1
  S  S65  1  0.500266  0.666572  0.390190  1
  S  S66  1  0.583334  0.791603  0.390333  1
  S  S67  1  0.666532  0.916600  0.390067  1
  S  S68  1  0.250378  0.042186  0.389500  1
  S  S69  1  0.333397  0.166804  0.389730  1
  S  S70  1  0.416625  0.291627  0.389560  1
  S  S71  1  0.500010  0.416620  0.389608  1
  S  S72  1  0.583334  0.541613  0.390026  1
  S  S73  1  0.666402  0.666572  0.390191  1
  S  S74  1  0.749278  0.791686  0.389815  1
  S  S75  1  0.833218  0.916664  0.389609  1
  S  S76  1  0.416798  0.041596  0.389756  1
  S  S77  1  0.500011  0.166505  0.389542  1
  S  S78  1  0.583334  0.291575  0.389326  1
  S  S79  1  0.666658  0.416620  0.389608  1
  S  S80  1  0.749768  0.541488  0.389868  1
  S  S81  1  0.832529  0.666305  0.389403  1
  S  S82  1  0.914652  0.791508  0.387675  1
  S  S83  1  -0.000791  0.918271  0.387632  1
  S  S84  1  0.583334  0.041506  0.389940  1
  S  S85  1  0.666656  0.166506  0.389543  1
  S  S86  1  0.750042  0.291628  0.389561  1
  S  S87  1  0.833301  0.416563  0.389758  1
  S  S88  1  0.916356  0.541183  0.389509  1
  S  S89  1  -0.001159  0.665277  0.387548  1
  S  S90  1  0.749869  0.041597  0.389757  1
  S  S91  1  0.833270  0.166805  0.389730  1
  S  S92  1  0.916708  0.291793  0.389908  1
  S  S93  1  0.000015  0.416655  0.389813  1
  S  S94  1  0.916288  0.042186  0.389501  1
  S  S95  1  -0.000051  0.167060  0.389881  1
  S  S96  1  0.083332  0.791707  0.602692  1
  S  S97  1  0.166076  0.916848  0.609973  1
  S  S98  1  0.083334  0.542506  0.610340  1
  S  S99  1  0.167050  0.667111  0.609900  1
  S  S100  1  0.249719  0.791203  0.609911  1
  S  S101  1  0.332481  0.916332  0.610430  1
  S  S102  1  0.083334  0.291876  0.611528  1
  S  S103  1  0.166682  0.416889  0.611337  1
  S  S104  1  0.250104  0.541755  0.611017  1
  S  S105  1  0.333342  0.666604  0.610882  1
  S  S106  1  0.416502  0.791579  0.611352  1
  S  S107  1  0.499843  0.916648  0.611575  1
  S  S108  1  0.083334  0.041818  0.610763  1
  S  S109  1  0.166709  0.166844  0.611399  1
  S  S110  1  0.250125  0.291797  0.611423  1
  S  S111  1  0.333481  0.416570  0.611274  1
  S  S112  1  0.416772  0.541460  0.611423  1
  S  S113  1  0.500005  0.666487  0.611753  1
  S  S114  1  0.583333  0.791625  0.611839  1
  S  S115  1  0.666823  0.916648  0.611576  1
  S  S116  1  0.249913  0.041767  0.610994  1
  S  S117  1  0.333445  0.166751  0.611223  1
  S  S118  1  0.416836  0.291592  0.611056  1
  S  S119  1  0.500098  0.416407  0.611155  1
  S  S120  1  0.583334  0.541382  0.611564  1
  S  S121  1  0.666662  0.666487  0.611754  1
  S  S122  1  0.750167  0.791578  0.611351  1
  S  S123  1  0.834184  0.916333  0.610433  1
  S  S124  1  0.416548  0.041638  0.611255  1
  S  S125  1  0.500002  0.166676  0.611045  1
  S  S126  1  0.583334  0.291534  0.610856  1
  S  S127  1  0.666569  0.416407  0.611156  1
  S  S128  1  0.749896  0.541461  0.611423  1
  S  S129  1  0.833327  0.666605  0.610880  1
  S  S130  1  0.916950  0.791203  0.609907  1
  S  S131  1  0.000589  0.916849  0.609976  1
  S  S132  1  0.583333  0.041698  0.611365  1
  S  S133  1  0.666664  0.166677  0.611046  1
  S  S134  1  0.749831  0.291592  0.611056  1
  S  S135  1  0.833186  0.416570  0.611275  1
  S  S136  1  0.916566  0.541757  0.611015  1
  S  S137  1  -0.000381  0.667115  0.609894  1
  S  S138  1  0.750119  0.041639  0.611256  1
  S  S139  1  0.833222  0.166752  0.611223  1
  S  S140  1  0.916542  0.291797  0.611423  1
  S  S141  1  -0.000015  0.416889  0.611337  1
  S  S142  1  0.916754  0.041767  0.610994  1
  S  S143  1  -0.000042  0.166844  0.611399  1
  Br  Br144  1  0.083319  0.791602  0.364131  1
