# generated using pymatgen
data_TlW48S95
_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   TlW48S95
_chemical_formula_sum   'Tl1 W48 S95'
_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
  Tl  Tl1  1  0.083333  0.791673  0.272977  1
  W  W2  1  0.003259  0.751691  0.508050  1
  W  W3  1  0.083333  0.871734  0.508032  1
  W  W4  1  0.000164  0.500913  0.500863  1
  W  W5  1  0.083333  0.626915  0.504079  1
  W  W6  1  0.163407  0.751691  0.508050  1
  W  W7  1  0.248223  0.874080  0.504023  1
  W  W8  1  0.000105  0.250034  0.499611  1
  W  W9  1  0.083333  0.375478  0.500048  1
  W  W10  1  0.166502  0.500913  0.500863  1
  W  W11  1  0.249438  0.626016  0.501191  1
  W  W12  1  0.332222  0.749993  0.501120  1
  W  W13  1  0.415957  0.874607  0.500695  1
  W  W14  1  0.000645  -0.000887  0.501186  1
  W  W15  1  0.083333  0.124611  0.499847  1
  W  W16  1  0.166562  0.250034  0.499611  1
  W  W17  1  0.249799  0.375361  0.499811  1
  W  W18  1  0.332980  0.500606  0.499892  1
  W  W19  1  0.416293  0.625289  0.499816  1
  W  W20  1  0.499634  0.749949  0.499684  1
  W  W21  1  0.583333  0.874699  0.499800  1
  W  W22  1  0.166021  -0.000887  0.501186  1
  W  W23  1  0.249566  0.124514  0.499862  1
  W  W24  1  0.333052  0.249897  0.499657  1
  W  W25  1  0.416445  0.375191  0.499725  1
  W  W26  1  0.499871  0.500227  0.499647  1
  W  W27  1  0.583333  0.625196  0.499493  1
  W  W28  1  0.667033  0.749949  0.499684  1
  W  W29  1  0.750710  0.874607  0.500695  1
  W  W30  1  0.332622  -0.000618  0.500803  1
  W  W31  1  0.416352  0.124632  0.499854  1
  W  W32  1  0.499847  0.249853  0.499785  1
  W  W33  1  0.583333  0.375081  0.499792  1
  W  W34  1  0.666795  0.500227  0.499647  1
  W  W35  1  0.750373  0.625289  0.499816  1
  W  W36  1  0.834444  0.749993  0.501120  1
  W  W37  1  0.918443  0.874080  0.504023  1
  W  W38  1  0.499723  -0.000446  0.500016  1
  W  W39  1  0.583333  0.124624  0.499754  1
  W  W40  1  0.666819  0.249853  0.499785  1
  W  W41  1  0.750221  0.375191  0.499725  1
  W  W42  1  0.833686  0.500606  0.499892  1
  W  W43  1  0.917229  0.626016  0.501191  1
  W  W44  1  0.666944  -0.000446  0.500016  1
  W  W45  1  0.750315  0.124632  0.499854  1
  W  W46  1  0.833614  0.249897  0.499657  1
  W  W47  1  0.916868  0.375361  0.499811  1
  W  W48  1  0.834045  -0.000618  0.500803  1
  W  W49  1  0.917101  0.124514  0.499862  1
  S  S50  1  0.164282  0.912877  0.393605  1
  S  S51  1  0.083333  0.543870  0.391442  1
  S  S52  1  0.164063  0.670428  0.393617  1
  S  S53  1  0.245065  0.791775  0.393593  1
  S  S54  1  0.331306  0.915538  0.391326  1
  S  S55  1  0.083333  0.292045  0.389140  1
  S  S56  1  0.166455  0.417666  0.389667  1
  S  S57  1  0.249211  0.542912  0.389915  1
  S  S58  1  0.332372  0.667206  0.389812  1
  S  S59  1  0.415328  0.791599  0.389737  1
  S  S60  1  0.499334  0.916150  0.389542  1
  S  S61  1  0.083333  0.040690  0.389853  1
  S  S62  1  0.166514  0.166376  0.389096  1
  S  S63  1  0.249814  0.291886  0.389090  1
  S  S64  1  0.333031  0.417166  0.389254  1
  S  S65  1  0.416298  0.542022  0.389104  1
  S  S66  1  0.499663  0.666795  0.388910  1
  S  S67  1  0.583333  0.791519  0.389028  1
  S  S68  1  0.667333  0.916150  0.389542  1
  S  S69  1  0.249227  0.040486  0.389909  1
  S  S70  1  0.332937  0.166246  0.389249  1
  S  S71  1  0.416477  0.291657  0.389241  1
  S  S72  1  0.499900  0.416786  0.389205  1
  S  S73  1  0.583333  0.541829  0.388987  1
  S  S74  1  0.667003  0.666795  0.388910  1
  S  S75  1  0.751339  0.791599  0.389737  1
  S  S76  1  0.835360  0.915538  0.391326  1
  S  S77  1  0.415932  0.040938  0.389679  1
  S  S78  1  0.499800  0.166311  0.389306  1
  S  S79  1  0.583333  0.291567  0.389365  1
  S  S80  1  0.666766  0.416786  0.389205  1
  S  S81  1  0.750369  0.542022  0.389104  1
  S  S82  1  0.834295  0.667206  0.389812  1
  S  S83  1  0.921602  0.791775  0.393593  1
  S  S84  1  0.002385  0.912877  0.393605  1
  S  S85  1  0.583333  0.041102  0.389349  1
  S  S86  1  0.666867  0.166311  0.389306  1
  S  S87  1  0.750190  0.291657  0.389241  1
  S  S88  1  0.833635  0.417166  0.389253  1
  S  S89  1  0.917456  0.542912  0.389915  1
  S  S90  1  0.002604  0.670428  0.393617  1
  S  S91  1  0.750735  0.040938  0.389679  1
  S  S92  1  0.833730  0.166246  0.389249  1
  S  S93  1  0.916853  0.291886  0.389090  1
  S  S94  1  0.000212  0.417666  0.389667  1
  S  S95  1  0.917440  0.040486  0.389909  1
  S  S96  1  0.000153  0.166376  0.389096  1
  S  S97  1  0.083333  0.791706  0.621692  1
  S  S98  1  0.165578  0.916853  0.615246  1
  S  S99  1  0.083333  0.541999  0.612469  1
  S  S100  1  0.167424  0.667482  0.615279  1
  S  S101  1  0.249712  0.790734  0.615217  1
  S  S102  1  0.333228  0.916438  0.612347  1
  S  S103  1  0.083333  0.291794  0.610283  1
  S  S104  1  0.166662  0.417022  0.610792  1
  S  S105  1  0.250084  0.542279  0.611283  1
  S  S106  1  0.333359  0.666765  0.611370  1
  S  S107  1  0.416442  0.791274  0.611080  1
  S  S108  1  0.499954  0.916263  0.610689  1
  S  S109  1  0.083333  0.041642  0.611404  1
  S  S110  1  0.166502  0.166619  0.610365  1
  S  S111  1  0.249812  0.291783  0.610220  1
  S  S112  1  0.333154  0.417035  0.610332  1
  S  S113  1  0.416566  0.541948  0.610424  1
  S  S114  1  0.499943  0.666707  0.610310  1
  S  S115  1  0.583333  0.791393  0.610253  1
  S  S116  1  0.666713  0.916263  0.610689  1
  S  S117  1  0.249459  0.041450  0.611229  1
  S  S118  1  0.332965  0.166448  0.610280  1
  S  S119  1  0.416409  0.291662  0.610198  1
  S  S120  1  0.499881  0.416841  0.610262  1
  S  S121  1  0.583333  0.541888  0.610166  1
  S  S122  1  0.666724  0.666707  0.610310  1
  S  S123  1  0.750225  0.791274  0.611080  1
  S  S124  1  0.833439  0.916438  0.612347  1
  S  S125  1  0.416436  0.041358  0.610721  1
  S  S126  1  0.499864  0.166379  0.610258  1
  S  S127  1  0.583333  0.291579  0.610254  1
  S  S128  1  0.666786  0.416841  0.610262  1
  S  S129  1  0.750101  0.541948  0.610424  1
  S  S130  1  0.833308  0.666765  0.611370  1
  S  S131  1  0.916955  0.790734  0.615217  1
  S  S132  1  0.001088  0.916853  0.615246  1
  S  S133  1  0.583333  0.041271  0.610394  1
  S  S134  1  0.666803  0.166379  0.610258  1
  S  S135  1  0.750258  0.291662  0.610198  1
  S  S136  1  0.833512  0.417035  0.610332  1
  S  S137  1  0.916583  0.542279  0.611283  1
  S  S138  1  -0.000757  0.667482  0.615279  1
  S  S139  1  0.750231  0.041358  0.610721  1
  S  S140  1  0.833701  0.166448  0.610280  1
  S  S141  1  0.916854  0.291783  0.610220  1
  S  S142  1  0.000004  0.417022  0.610792  1
  S  S143  1  0.917208  0.041450  0.611229  1
  S  S144  1  0.000165  0.166619  0.610365  1
