# 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  0.794397  0.293832  1
  W  W2  1  0.005207  0.749474  0.506506  1
  W  W3  1  0.083333  0.874683  0.509393  1
  W  W4  1  0.000037  0.500125  0.501313  1
  W  W5  1  0.083333  0.625323  0.504107  1
  W  W6  1  0.161461  0.749472  0.506507  1
  W  W7  1  0.248187  0.874712  0.503387  1
  W  W8  1  -0.000055  0.249993  0.499875  1
  W  W9  1  0.083333  0.375039  0.500474  1
  W  W10  1  0.166629  0.500125  0.501313  1
  W  W11  1  0.249295  0.625476  0.501046  1
  W  W12  1  0.331794  0.749947  0.500604  1
  W  W13  1  0.416021  0.874748  0.500265  1
  W  W14  1  0.000299  -0.000167  0.502271  1
  W  W15  1  0.083334  0.125052  0.500494  1
  W  W16  1  0.166722  0.249994  0.499876  1
  W  W17  1  0.250021  0.375058  0.500039  1
  W  W18  1  0.333099  0.500261  0.499899  1
  W  W19  1  0.416271  0.625214  0.499395  1
  W  W20  1  0.499483  0.750103  0.499131  1
  W  W21  1  0.583333  0.874832  0.499482  1
  W  W22  1  0.166367  -0.000167  0.502271  1
  W  W23  1  0.249955  0.124839  0.500088  1
  W  W24  1  0.333411  0.249957  0.499550  1
  W  W25  1  0.416677  0.375138  0.499480  1
  W  W26  1  0.499913  0.500256  0.499251  1
  W  W27  1  0.583333  0.625289  0.498940  1
  W  W28  1  0.667183  0.750103  0.499131  1
  W  W29  1  0.750646  0.874748  0.500265  1
  W  W30  1  0.332914  -0.000268  0.500808  1
  W  W31  1  0.416628  0.124792  0.499713  1
  W  W32  1  0.500040  0.249956  0.499383  1
  W  W33  1  0.583333  0.375156  0.499295  1
  W  W34  1  0.666753  0.500256  0.499251  1
  W  W35  1  0.750394  0.625214  0.499396  1
  W  W36  1  0.834873  0.749947  0.500603  1
  W  W37  1  0.918480  0.874712  0.503387  1
  W  W38  1  0.499824  -0.000302  0.499907  1
  W  W39  1  0.583334  0.124780  0.499595  1
  W  W40  1  0.666627  0.249956  0.499383  1
  W  W41  1  0.749990  0.375137  0.499480  1
  W  W42  1  0.833567  0.500261  0.499899  1
  W  W43  1  0.917371  0.625476  0.501046  1
  W  W44  1  0.666843  -0.000303  0.499907  1
  W  W45  1  0.750039  0.124792  0.499713  1
  W  W46  1  0.833256  0.249957  0.499550  1
  W  W47  1  0.916646  0.375058  0.500039  1
  W  W48  1  0.833754  -0.000268  0.500809  1
  W  W49  1  0.916713  0.124839  0.500088  1
  S  S50  1  0.164243  0.914426  0.393596  1
  S  S51  1  0.083333  0.542485  0.391639  1
  S  S52  1  0.163627  0.668421  0.392264  1
  S  S53  1  0.244053  0.791400  0.393489  1
  S  S54  1  0.331458  0.915883  0.391071  1
  S  S55  1  0.083333  0.291820  0.389350  1
  S  S56  1  0.166509  0.417066  0.389929  1
  S  S57  1  0.249183  0.542249  0.389999  1
  S  S58  1  0.332095  0.667027  0.389498  1
  S  S59  1  0.415034  0.791703  0.389236  1
  S  S60  1  0.499418  0.916359  0.389208  1
  S  S61  1  0.083334  0.041142  0.390881  1
  S  S62  1  0.166602  0.166470  0.389351  1
  S  S63  1  0.249964  0.291754  0.389076  1
  S  S64  1  0.333084  0.416903  0.389100  1
  S  S65  1  0.416202  0.541872  0.388758  1
  S  S66  1  0.499566  0.666876  0.388411  1
  S  S67  1  0.583333  0.791667  0.388578  1
  S  S68  1  0.667249  0.916359  0.389209  1
  S  S69  1  0.249312  0.040901  0.390179  1
  S  S70  1  0.333205  0.166387  0.389038  1
  S  S71  1  0.416664  0.291701  0.388754  1
  S  S72  1  0.499916  0.416841  0.388616  1
  S  S73  1  0.583333  0.541882  0.388438  1
  S  S74  1  0.667099  0.666876  0.388411  1
  S  S75  1  0.751633  0.791703  0.389236  1
  S  S76  1  0.835210  0.915883  0.391071  1
  S  S77  1  0.416135  0.041143  0.389448  1
  S  S78  1  0.499965  0.166409  0.388853  1
  S  S79  1  0.583333  0.291695  0.388640  1
  S  S80  1  0.666750  0.416841  0.388616  1
  S  S81  1  0.750464  0.541872  0.388758  1
  S  S82  1  0.834571  0.667026  0.389499  1
  S  S83  1  0.922614  0.791402  0.393489  1
  S  S84  1  0.002424  0.914426  0.393597  1
  S  S85  1  0.583333  0.041234  0.389170  1
  S  S86  1  0.666702  0.166409  0.388853  1
  S  S87  1  0.750002  0.291701  0.388754  1
  S  S88  1  0.833582  0.416902  0.389100  1
  S  S89  1  0.917483  0.542249  0.390000  1
  S  S90  1  0.003038  0.668420  0.392264  1
  S  S91  1  0.750532  0.041143  0.389448  1
  S  S92  1  0.833462  0.166386  0.389038  1
  S  S93  1  0.916703  0.291754  0.389076  1
  S  S94  1  0.000158  0.417066  0.389930  1
  S  S95  1  0.917354  0.040901  0.390178  1
  S  S96  1  0.000066  0.166469  0.389350  1
  S  S97  1  0.083334  0.792363  0.619879  1
  S  S98  1  0.167168  0.917760  0.615968  1
  S  S99  1  0.083333  0.540912  0.613127  1
  S  S100  1  0.167414  0.666712  0.614989  1
  S  S101  1  0.248868  0.790833  0.613516  1
  S  S102  1  0.333311  0.916474  0.611879  1
  S  S103  1  0.083333  0.291499  0.610750  1
  S  S104  1  0.166852  0.416378  0.611349  1
  S  S105  1  0.250303  0.541838  0.611433  1
  S  S106  1  0.333324  0.666797  0.610787  1
  S  S107  1  0.416070  0.791291  0.610517  1
  S  S108  1  0.499970  0.916303  0.610506  1
  S  S109  1  0.083334  0.042292  0.612269  1
  S  S110  1  0.166832  0.166810  0.610847  1
  S  S111  1  0.250227  0.291575  0.610490  1
  S  S112  1  0.333509  0.416784  0.610472  1
  S  S113  1  0.416709  0.541922  0.610205  1
  S  S114  1  0.499908  0.666837  0.609761  1
  S  S115  1  0.583333  0.791403  0.609743  1
  S  S116  1  0.666696  0.916303  0.610505  1
  S  S117  1  0.250149  0.042014  0.611725  1
  S  S118  1  0.333485  0.166680  0.610407  1
  S  S119  1  0.416824  0.291712  0.610142  1
  S  S120  1  0.500070  0.416908  0.610038  1
  S  S121  1  0.583333  0.542038  0.609781  1
  S  S122  1  0.666758  0.666837  0.609761  1
  S  S123  1  0.750596  0.791290  0.610517  1
  S  S124  1  0.833357  0.916473  0.611879  1
  S  S125  1  0.416730  0.041581  0.610792  1
  S  S126  1  0.500052  0.166614  0.610229  1
  S  S127  1  0.583333  0.291769  0.610040  1
  S  S128  1  0.666597  0.416908  0.610038  1
  S  S129  1  0.749956  0.541922  0.610205  1
  S  S130  1  0.833344  0.666797  0.610787  1
  S  S131  1  0.917798  0.790832  0.613516  1
  S  S132  1  -0.000502  0.917759  0.615968  1
  S  S133  1  0.583334  0.041445  0.610426  1
  S  S134  1  0.666615  0.166614  0.610229  1
  S  S135  1  0.749843  0.291711  0.610142  1
  S  S136  1  0.833157  0.416783  0.610472  1
  S  S137  1  0.916363  0.541837  0.611433  1
  S  S138  1  -0.000748  0.666712  0.614989  1
  S  S139  1  0.749937  0.041581  0.610792  1
  S  S140  1  0.833183  0.166680  0.610407  1
  S  S141  1  0.916440  0.291575  0.610489  1
  S  S142  1  -0.000185  0.416378  0.611349  1
  S  S143  1  0.916519  0.042014  0.611726  1
  S  S144  1  -0.000165  0.166809  0.610846  1
