# 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  0.791675  0.267547  1
  W  W2  1  0.003327  0.751723  0.508106  1
  W  W3  1  0.083333  0.871669  0.508095  1
  W  W4  1  0.000193  0.500924  0.500942  1
  W  W5  1  0.083333  0.626908  0.504213  1
  W  W6  1  0.163340  0.751723  0.508105  1
  W  W7  1  0.248227  0.874087  0.504165  1
  W  W8  1  0.000092  0.250028  0.499605  1
  W  W9  1  0.083333  0.375474  0.500064  1
  W  W10  1  0.166474  0.500924  0.500942  1
  W  W11  1  0.249440  0.625995  0.501285  1
  W  W12  1  0.332228  0.750017  0.501214  1
  W  W13  1  0.415927  0.874622  0.500759  1
  W  W14  1  0.000615  -0.000879  0.501284  1
  W  W15  1  0.083333  0.124556  0.499882  1
  W  W16  1  0.166575  0.250028  0.499605  1
  W  W17  1  0.249790  0.375346  0.499817  1
  W  W18  1  0.332973  0.500635  0.499925  1
  W  W19  1  0.416239  0.625309  0.499835  1
  W  W20  1  0.499627  0.749949  0.499701  1
  W  W21  1  0.583333  0.874709  0.499799  1
  W  W22  1  0.166052  -0.000879  0.501284  1
  W  W23  1  0.249538  0.124497  0.499890  1
  W  W24  1  0.333056  0.249880  0.499645  1
  W  W25  1  0.416434  0.375193  0.499717  1
  W  W26  1  0.499876  0.500219  0.499633  1
  W  W27  1  0.583333  0.625233  0.499482  1
  W  W28  1  0.667039  0.749949  0.499701  1
  W  W29  1  0.750739  0.874622  0.500759  1
  W  W30  1  0.332619  -0.000645  0.500874  1
  W  W31  1  0.416365  0.124637  0.499852  1
  W  W32  1  0.499840  0.249850  0.499770  1
  W  W33  1  0.583333  0.375095  0.499775  1
  W  W34  1  0.666791  0.500219  0.499633  1
  W  W35  1  0.750428  0.625309  0.499835  1
  W  W36  1  0.834438  0.750017  0.501215  1
  W  W37  1  0.918439  0.874087  0.504165  1
  W  W38  1  0.499711  -0.000443  0.500024  1
  W  W39  1  0.583333  0.124615  0.499741  1
  W  W40  1  0.666827  0.249850  0.499770  1
  W  W41  1  0.750233  0.375193  0.499717  1
  W  W42  1  0.833694  0.500635  0.499925  1
  W  W43  1  0.917226  0.625995  0.501285  1
  W  W44  1  0.666956  -0.000443  0.500024  1
  W  W45  1  0.750302  0.124637  0.499852  1
  W  W46  1  0.833611  0.249880  0.499645  1
  W  W47  1  0.916876  0.375346  0.499817  1
  W  W48  1  0.834048  -0.000645  0.500874  1
  W  W49  1  0.917129  0.124497  0.499890  1
  S  S50  1  0.164247  0.912810  0.393739  1
  S  S51  1  0.083333  0.543886  0.391506  1
  S  S52  1  0.164010  0.670485  0.393743  1
  S  S53  1  0.244975  0.791791  0.393723  1
  S  S54  1  0.331276  0.915531  0.391392  1
  S  S55  1  0.083333  0.292033  0.389142  1
  S  S56  1  0.166453  0.417695  0.389702  1
  S  S57  1  0.249173  0.542936  0.389980  1
  S  S58  1  0.332318  0.667242  0.389885  1
  S  S59  1  0.415271  0.791614  0.389798  1
  S  S60  1  0.499310  0.916138  0.389569  1
  S  S61  1  0.083333  0.040638  0.389935  1
  S  S62  1  0.166505  0.166343  0.389119  1
  S  S63  1  0.249804  0.291883  0.389082  1
  S  S64  1  0.333014  0.417181  0.389280  1
  S  S65  1  0.416269  0.542044  0.389132  1
  S  S66  1  0.499637  0.666808  0.388929  1
  S  S67  1  0.583333  0.791524  0.389048  1
  S  S68  1  0.667357  0.916138  0.389569  1
  S  S69  1  0.249215  0.040447  0.389967  1
  S  S70  1  0.332920  0.166219  0.389263  1
  S  S71  1  0.416473  0.291656  0.389232  1
  S  S72  1  0.499890  0.416791  0.389194  1
  S  S73  1  0.583333  0.541846  0.388993  1
  S  S74  1  0.667030  0.666808  0.388929  1
  S  S75  1  0.751395  0.791614  0.389798  1
  S  S76  1  0.835391  0.915531  0.391392  1
  S  S77  1  0.415900  0.040919  0.389707  1
  S  S78  1  0.499794  0.166303  0.389293  1
  S  S79  1  0.583333  0.291568  0.389357  1
  S  S80  1  0.666776  0.416791  0.389194  1
  S  S81  1  0.750398  0.542044  0.389132  1
  S  S82  1  0.834349  0.667242  0.389886  1
  S  S83  1  0.921692  0.791791  0.393724  1
  S  S84  1  0.002420  0.912810  0.393739  1
  S  S85  1  0.583333  0.041096  0.389344  1
  S  S86  1  0.666873  0.166303  0.389293  1
  S  S87  1  0.750193  0.291656  0.389232  1
  S  S88  1  0.833653  0.417181  0.389280  1
  S  S89  1  0.917493  0.542936  0.389980  1
  S  S90  1  0.002656  0.670484  0.393743  1
  S  S91  1  0.750767  0.040919  0.389707  1
  S  S92  1  0.833746  0.166219  0.389263  1
  S  S93  1  0.916862  0.291883  0.389082  1
  S  S94  1  0.000214  0.417695  0.389702  1
  S  S95  1  0.917451  0.040447  0.389967  1
  S  S96  1  0.000162  0.166343  0.389119  1
  S  S97  1  0.083333  0.791700  0.621880  1
  S  S98  1  0.165541  0.916822  0.615345  1
  S  S99  1  0.083333  0.541985  0.612587  1
  S  S100  1  0.167410  0.667524  0.615361  1
  S  S101  1  0.249660  0.790728  0.615312  1
  S  S102  1  0.333243  0.916448  0.612466  1
  S  S103  1  0.083333  0.291773  0.610271  1
  S  S104  1  0.166663  0.417006  0.610816  1
  S  S105  1  0.250080  0.542275  0.611382  1
  S  S106  1  0.333342  0.666778  0.611467  1
  S  S107  1  0.416446  0.791280  0.611160  1
  S  S108  1  0.499964  0.916266  0.610704  1
  S  S109  1  0.083333  0.041622  0.611506  1
  S  S110  1  0.166496  0.166612  0.610375  1
  S  S111  1  0.249810  0.291772  0.610207  1
  S  S112  1  0.333149  0.417031  0.610325  1
  S  S113  1  0.416571  0.541958  0.610426  1
  S  S114  1  0.499937  0.666709  0.610303  1
  S  S115  1  0.583333  0.791403  0.610259  1
  S  S116  1  0.666703  0.916266  0.610704  1
  S  S117  1  0.249467  0.041451  0.611320  1
  S  S118  1  0.332966  0.166441  0.610270  1
  S  S119  1  0.416407  0.291661  0.610178  1
  S  S120  1  0.499878  0.416844  0.610244  1
  S  S121  1  0.583333  0.541902  0.610125  1
  S  S122  1  0.666729  0.666709  0.610303  1
  S  S123  1  0.750220  0.791280  0.611161  1
  S  S124  1  0.833424  0.916448  0.612466  1
  S  S125  1  0.416444  0.041363  0.610738  1
  S  S126  1  0.499865  0.166382  0.610244  1
  S  S127  1  0.583333  0.291585  0.610228  1
  S  S128  1  0.666788  0.416844  0.610244  1
  S  S129  1  0.750096  0.541958  0.610427  1
  S  S130  1  0.833324  0.666778  0.611467  1
  S  S131  1  0.917007  0.790728  0.615313  1
  S  S132  1  0.001126  0.916822  0.615346  1
  S  S133  1  0.583333  0.041279  0.610388  1
  S  S134  1  0.666801  0.166382  0.610244  1
  S  S135  1  0.750259  0.291661  0.610178  1
  S  S136  1  0.833518  0.417031  0.610325  1
  S  S137  1  0.916587  0.542275  0.611382  1
  S  S138  1  -0.000743  0.667524  0.615361  1
  S  S139  1  0.750223  0.041363  0.610738  1
  S  S140  1  0.833700  0.166441  0.610270  1
  S  S141  1  0.916857  0.291772  0.610207  1
  S  S142  1  0.000004  0.417006  0.610816  1
  S  S143  1  0.917199  0.041451  0.611320  1
  S  S144  1  0.000171  0.166612  0.610375  1
