# 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  0.083334  0.791666  0.280110  1
  W  W2  1  0.003187  0.751636  0.507976  1
  W  W3  1  0.083333  0.871816  0.507978  1
  W  W4  1  0.000093  0.500801  0.500702  1
  W  W5  1  0.083333  0.626844  0.503891  1
  W  W6  1  0.163479  0.751636  0.507976  1
  W  W7  1  0.248262  0.874104  0.503871  1
  W  W8  1  0.000088  0.250090  0.499648  1
  W  W9  1  0.083333  0.375455  0.500016  1
  W  W10  1  0.166573  0.500801  0.500702  1
  W  W11  1  0.249506  0.625963  0.501070  1
  W  W12  1  0.332266  0.749921  0.501011  1
  W  W13  1  0.416067  0.874622  0.500561  1
  W  W14  1  0.000662  -0.000808  0.501083  1
  W  W15  1  0.083333  0.124770  0.499822  1
  W  W16  1  0.166579  0.250090  0.499648  1
  W  W17  1  0.249853  0.375340  0.499815  1
  W  W18  1  0.333059  0.500486  0.499847  1
  W  W19  1  0.416412  0.625184  0.499784  1
  W  W20  1  0.499689  0.749923  0.499651  1
  W  W21  1  0.583333  0.874724  0.499769  1
  W  W22  1  0.166004  -0.000808  0.501083  1
  W  W23  1  0.249652  0.124627  0.499833  1
  W  W24  1  0.333110  0.249949  0.499691  1
  W  W25  1  0.416508  0.375150  0.499753  1
  W  W26  1  0.499908  0.500146  0.499693  1
  W  W27  1  0.583333  0.625081  0.499538  1
  W  W28  1  0.666977  0.749923  0.499651  1
  W  W29  1  0.750600  0.874622  0.500561  1
  W  W30  1  0.332688  -0.000483  0.500674  1
  W  W31  1  0.416393  0.124701  0.499849  1
  W  W32  1  0.499884  0.249879  0.499810  1
  W  W33  1  0.583333  0.375036  0.499839  1
  W  W34  1  0.666759  0.500146  0.499693  1
  W  W35  1  0.750255  0.625184  0.499784  1
  W  W36  1  0.834401  0.749921  0.501011  1
  W  W37  1  0.918405  0.874104  0.503871  1
  W  W38  1  0.499760  -0.000378  0.499980  1
  W  W39  1  0.583333  0.124702  0.499770  1
  W  W40  1  0.666783  0.249879  0.499810  1
  W  W41  1  0.750158  0.375150  0.499753  1
  W  W42  1  0.833607  0.500486  0.499847  1
  W  W43  1  0.917161  0.625963  0.501070  1
  W  W44  1  0.666907  -0.000378  0.499980  1
  W  W45  1  0.750274  0.124701  0.499849  1
  W  W46  1  0.833557  0.249949  0.499690  1
  W  W47  1  0.916814  0.375340  0.499815  1
  W  W48  1  0.833979  -0.000483  0.500674  1
  W  W49  1  0.917015  0.124627  0.499833  1
  S  S50  1  0.164355  0.913018  0.393473  1
  S  S51  1  0.083333  0.543746  0.391282  1
  S  S52  1  0.164160  0.670277  0.393455  1
  S  S53  1  0.245223  0.791765  0.393458  1
  S  S54  1  0.331393  0.915616  0.391233  1
  S  S55  1  0.083333  0.292042  0.389082  1
  S  S56  1  0.166503  0.417537  0.389505  1
  S  S57  1  0.249342  0.542776  0.389766  1
  S  S58  1  0.332540  0.667089  0.389709  1
  S  S59  1  0.415448  0.791565  0.389643  1
  S  S60  1  0.499406  0.916233  0.389417  1
  S  S61  1  0.083333  0.040892  0.389766  1
  S  S62  1  0.166560  0.166503  0.389019  1
  S  S63  1  0.249870  0.291884  0.389031  1
  S  S64  1  0.333125  0.417057  0.389126  1
  S  S65  1  0.416421  0.541895  0.388998  1
  S  S66  1  0.499765  0.666718  0.388845  1
  S  S67  1  0.583333  0.791522  0.388924  1
  S  S68  1  0.667260  0.916233  0.389417  1
  S  S69  1  0.249279  0.040648  0.389789  1
  S  S70  1  0.333028  0.166369  0.389138  1
  S  S71  1  0.416533  0.291663  0.389145  1
  S  S72  1  0.499940  0.416725  0.389115  1
  S  S73  1  0.583333  0.541725  0.388935  1
  S  S74  1  0.666902  0.666718  0.388845  1
  S  S75  1  0.751219  0.791565  0.389643  1
  S  S76  1  0.835273  0.915616  0.391233  1
  S  S77  1  0.416030  0.041059  0.389530  1
  S  S78  1  0.499846  0.166391  0.389198  1
  S  S79  1  0.583333  0.291578  0.389244  1
  S  S80  1  0.666726  0.416725  0.389115  1
  S  S81  1  0.750246  0.541895  0.388998  1
  S  S82  1  0.834127  0.667089  0.389709  1
  S  S83  1  0.921443  0.791765  0.393458  1
  S  S84  1  0.002311  0.913018  0.393473  1
  S  S85  1  0.583333  0.041209  0.389262  1
  S  S86  1  0.666821  0.166391  0.389198  1
  S  S87  1  0.750134  0.291663  0.389145  1
  S  S88  1  0.833542  0.417057  0.389126  1
  S  S89  1  0.917325  0.542776  0.389766  1
  S  S90  1  0.002506  0.670277  0.393455  1
  S  S91  1  0.750636  0.041059  0.389530  1
  S  S92  1  0.833639  0.166369  0.389138  1
  S  S93  1  0.916797  0.291884  0.389031  1
  S  S94  1  0.000164  0.417537  0.389505  1
  S  S95  1  0.917387  0.040648  0.389789  1
  S  S96  1  0.000107  0.166503  0.389019  1
  S  S97  1  0.083333  0.791695  0.621552  1
  S  S98  1  0.165615  0.916966  0.615100  1
  S  S99  1  0.083333  0.541887  0.612223  1
  S  S100  1  0.167497  0.667380  0.615105  1
  S  S101  1  0.249819  0.790701  0.615054  1
  S  S102  1  0.333304  0.916511  0.612120  1
  S  S103  1  0.083333  0.291838  0.610412  1
  S  S104  1  0.166685  0.416979  0.610811  1
  S  S105  1  0.250141  0.542164  0.611179  1
  S  S106  1  0.333460  0.666661  0.611276  1
  S  S107  1  0.416515  0.791280  0.611005  1
  S  S108  1  0.499984  0.916324  0.610699  1
  S  S109  1  0.083333  0.041792  0.611303  1
  S  S110  1  0.166556  0.166686  0.610427  1
  S  S111  1  0.249869  0.291804  0.610368  1
  S  S112  1  0.333213  0.416972  0.610436  1
  S  S113  1  0.416608  0.541844  0.610487  1
  S  S114  1  0.499975  0.666665  0.610367  1
  S  S115  1  0.583333  0.791412  0.610291  1
  S  S116  1  0.666682  0.916324  0.610699  1
  S  S117  1  0.249514  0.041555  0.611142  1
  S  S118  1  0.333037  0.166513  0.610387  1
  S  S119  1  0.416476  0.291663  0.610378  1
  S  S120  1  0.499915  0.416771  0.610449  1
  S  S121  1  0.583333  0.541790  0.610362  1
  S  S122  1  0.666692  0.666665  0.610367  1
  S  S123  1  0.750152  0.791280  0.611005  1
  S  S124  1  0.833363  0.916511  0.612120  1
  S  S125  1  0.416476  0.041435  0.610756  1
  S  S126  1  0.499882  0.166430  0.610410  1
  S  S127  1  0.583333  0.291574  0.610448  1
  S  S128  1  0.666751  0.416771  0.610449  1
  S  S129  1  0.750059  0.541844  0.610487  1
  S  S130  1  0.833206  0.666661  0.611276  1
  S  S131  1  0.916847  0.790701  0.615054  1
  S  S132  1  0.001052  0.916966  0.615100  1
  S  S133  1  0.583333  0.041346  0.610480  1
  S  S134  1  0.666785  0.166430  0.610410  1
  S  S135  1  0.750191  0.291663  0.610377  1
  S  S136  1  0.833453  0.416972  0.610436  1
  S  S137  1  0.916526  0.542164  0.611179  1
  S  S138  1  -0.000831  0.667380  0.615105  1
  S  S139  1  0.750191  0.041435  0.610756  1
  S  S140  1  0.833630  0.166513  0.610387  1
  S  S141  1  0.916798  0.291804  0.610368  1
  S  S142  1  -0.000018  0.416979  0.610811  1
  S  S143  1  0.917153  0.041555  0.611142  1
  S  S144  1  0.000111  0.166686  0.610427  1
