# 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  0.791683  0.283049  1
  W  W2  1  0.003146  0.751599  0.507898  1
  W  W3  1  0.083334  0.871868  0.507907  1
  W  W4  1  0.000073  0.500756  0.500700  1
  W  W5  1  0.083333  0.626830  0.503814  1
  W  W6  1  0.163520  0.751599  0.507899  1
  W  W7  1  0.248261  0.874107  0.503779  1
  W  W8  1  0.000081  0.250132  0.499650  1
  W  W9  1  0.083333  0.375458  0.500022  1
  W  W10  1  0.166593  0.500757  0.500700  1
  W  W11  1  0.249525  0.625928  0.501030  1
  W  W12  1  0.332286  0.749889  0.500959  1
  W  W13  1  0.416097  0.874622  0.500548  1
  W  W14  1  0.000660  -0.000757  0.501030  1
  W  W15  1  0.083333  0.124866  0.499834  1
  W  W16  1  0.166586  0.250132  0.499650  1
  W  W17  1  0.249876  0.375339  0.499822  1
  W  W18  1  0.333089  0.500431  0.499855  1
  W  W19  1  0.416453  0.625117  0.499789  1
  W  W20  1  0.499709  0.749882  0.499650  1
  W  W21  1  0.583333  0.874728  0.499772  1
  W  W22  1  0.166006  -0.000757  0.501030  1
  W  W23  1  0.249682  0.124699  0.499835  1
  W  W24  1  0.333144  0.249985  0.499683  1
  W  W25  1  0.416534  0.375121  0.499751  1
  W  W26  1  0.499919  0.500082  0.499694  1
  W  W27  1  0.583333  0.625005  0.499539  1
  W  W28  1  0.666958  0.749882  0.499650  1
  W  W29  1  0.750570  0.874622  0.500548  1
  W  W30  1  0.332712  -0.000422  0.500662  1
  W  W31  1  0.416415  0.124744  0.499852  1
  W  W32  1  0.499902  0.249895  0.499798  1
  W  W33  1  0.583333  0.375003  0.499823  1
  W  W34  1  0.666748  0.500082  0.499694  1
  W  W35  1  0.750214  0.625117  0.499789  1
  W  W36  1  0.834380  0.749889  0.500958  1
  W  W37  1  0.918405  0.874106  0.503779  1
  W  W38  1  0.499772  -0.000340  0.499976  1
  W  W39  1  0.583333  0.124753  0.499759  1
  W  W40  1  0.666765  0.249895  0.499798  1
  W  W41  1  0.750133  0.375121  0.499751  1
  W  W42  1  0.833577  0.500431  0.499855  1
  W  W43  1  0.917142  0.625928  0.501029  1
  W  W44  1  0.666894  -0.000340  0.499975  1
  W  W45  1  0.750252  0.124745  0.499852  1
  W  W46  1  0.833523  0.249985  0.499683  1
  W  W47  1  0.916790  0.375339  0.499822  1
  W  W48  1  0.833954  -0.000423  0.500661  1
  W  W49  1  0.916985  0.124699  0.499835  1
  S  S50  1  0.164383  0.913095  0.393407  1
  S  S51  1  0.083333  0.543694  0.391273  1
  S  S52  1  0.164203  0.670207  0.393388  1
  S  S53  1  0.245290  0.791745  0.393392  1
  S  S54  1  0.331432  0.915655  0.391231  1
  S  S55  1  0.083333  0.292069  0.389047  1
  S  S56  1  0.166517  0.417501  0.389484  1
  S  S57  1  0.249376  0.542708  0.389765  1
  S  S58  1  0.332597  0.667024  0.389699  1
  S  S59  1  0.415497  0.791554  0.389648  1
  S  S60  1  0.499429  0.916268  0.389413  1
  S  S61  1  0.083333  0.040994  0.389758  1
  S  S62  1  0.166578  0.166568  0.388998  1
  S  S63  1  0.249895  0.291899  0.388990  1
  S  S64  1  0.333161  0.417016  0.389081  1
  S  S65  1  0.416451  0.541827  0.388980  1
  S  S66  1  0.499787  0.666656  0.388842  1
  S  S67  1  0.583333  0.791507  0.388936  1
  S  S68  1  0.667237  0.916268  0.389413  1
  S  S69  1  0.249311  0.040734  0.389784  1
  S  S70  1  0.333065  0.166426  0.389100  1
  S  S71  1  0.416562  0.291665  0.389062  1
  S  S72  1  0.499955  0.416668  0.389047  1
  S  S73  1  0.583333  0.541640  0.388897  1
  S  S74  1  0.666880  0.666656  0.388843  1
  S  S75  1  0.751170  0.791554  0.389648  1
  S  S76  1  0.835234  0.915655  0.391230  1
  S  S77  1  0.416065  0.041117  0.389508  1
  S  S78  1  0.499858  0.166433  0.389133  1
  S  S79  1  0.583333  0.291570  0.389148  1
  S  S80  1  0.666712  0.416668  0.389047  1
  S  S81  1  0.750215  0.541827  0.388980  1
  S  S82  1  0.834070  0.667024  0.389699  1
  S  S83  1  0.921377  0.791745  0.393391  1
  S  S84  1  0.002283  0.913095  0.393407  1
  S  S85  1  0.583333  0.041263  0.389244  1
  S  S86  1  0.666808  0.166433  0.389133  1
  S  S87  1  0.750104  0.291666  0.389062  1
  S  S88  1  0.833506  0.417016  0.389081  1
  S  S89  1  0.917291  0.542708  0.389765  1
  S  S90  1  0.002464  0.670207  0.393388  1
  S  S91  1  0.750602  0.041118  0.389506  1
  S  S92  1  0.833602  0.166426  0.389100  1
  S  S93  1  0.916772  0.291899  0.388990  1
  S  S94  1  0.000150  0.417501  0.389484  1
  S  S95  1  0.917356  0.040734  0.389783  1
  S  S96  1  0.000089  0.166567  0.388998  1
  S  S97  1  0.083333  0.791690  0.621377  1
  S  S98  1  0.165620  0.917003  0.614977  1
  S  S99  1  0.083333  0.541858  0.612166  1
  S  S100  1  0.167515  0.667351  0.614994  1
  S  S101  1  0.249843  0.790688  0.614936  1
  S  S102  1  0.333309  0.916536  0.612044  1
  S  S103  1  0.083333  0.291858  0.610440  1
  S  S104  1  0.166698  0.416946  0.610847  1
  S  S105  1  0.250166  0.542115  0.611158  1
  S  S106  1  0.333498  0.666613  0.611213  1
  S  S107  1  0.416536  0.791263  0.610964  1
  S  S108  1  0.499996  0.916357  0.610698  1
  S  S109  1  0.083333  0.041871  0.611239  1
  S  S110  1  0.166575  0.166756  0.610453  1
  S  S111  1  0.249901  0.291813  0.610402  1
  S  S112  1  0.333254  0.416927  0.610478  1
  S  S113  1  0.416642  0.541779  0.610510  1
  S  S114  1  0.500000  0.666608  0.610368  1
  S  S115  1  0.583333  0.791399  0.610283  1
  S  S116  1  0.666671  0.916358  0.610698  1
  S  S117  1  0.249530  0.041621  0.611111  1
  S  S118  1  0.333078  0.166570  0.610416  1
  S  S119  1  0.416509  0.291663  0.610432  1
  S  S120  1  0.499936  0.416716  0.610499  1
  S  S121  1  0.583333  0.541714  0.610383  1
  S  S122  1  0.666667  0.666608  0.610368  1
  S  S123  1  0.750131  0.791263  0.610964  1
  S  S124  1  0.833358  0.916536  0.612044  1
  S  S125  1  0.416508  0.041491  0.610777  1
  S  S126  1  0.499906  0.166479  0.610458  1
  S  S127  1  0.583333  0.291568  0.610506  1
  S  S128  1  0.666731  0.416716  0.610499  1
  S  S129  1  0.750025  0.541779  0.610510  1
  S  S130  1  0.833169  0.666613  0.611213  1
  S  S131  1  0.916824  0.790688  0.614935  1
  S  S132  1  0.001047  0.917003  0.614977  1
  S  S133  1  0.583334  0.041403  0.610493  1
  S  S134  1  0.666761  0.166479  0.610458  1
  S  S135  1  0.750158  0.291663  0.610431  1
  S  S136  1  0.833413  0.416927  0.610478  1
  S  S137  1  0.916501  0.542115  0.611158  1
  S  S138  1  -0.000849  0.667351  0.614994  1
  S  S139  1  0.750159  0.041491  0.610777  1
  S  S140  1  0.833589  0.166570  0.610416  1
  S  S141  1  0.916766  0.291813  0.610401  1
  S  S142  1  -0.000031  0.416946  0.610847  1
  S  S143  1  0.917137  0.041621  0.611110  1
  S  S144  1  0.000092  0.166756  0.610453  1
