# generated using pymatgen
data_TlW47S96
_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   TlW47S96
_chemical_formula_sum   'Tl1 W47 S96'
_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  -0.000000  0.749597  0.500000  1
  W  W2  1  0.089128  0.880350  0.499999  1
  W  W3  1  -0.000000  0.496366  0.499999  1
  W  W4  1  0.085703  0.617730  0.499999  1
  W  W5  1  0.174613  0.751719  0.499999  1
  W  W6  1  0.252899  0.876869  0.499998  1
  W  W7  1  0.000000  0.248604  0.499999  1
  W  W8  1  0.083736  0.372672  0.499999  1
  W  W9  1  0.166722  0.497022  0.499999  1
  W  W10  1  0.250030  0.624881  0.499999  1
  W  W11  1  0.335528  0.751541  0.499998  1
  W  W12  1  0.417859  0.876303  0.499998  1
  W  W13  1  -0.000000  -0.000060  0.499999  1
  W  W14  1  0.083747  0.124608  0.499998  1
  W  W15  1  0.167122  0.249066  0.499998  1
  W  W16  1  0.250473  0.373764  0.499998  1
  W  W17  1  0.333416  0.499639  0.499999  1
  W  W18  1  0.416826  0.625293  0.499999  1
  W  W19  1  0.500000  0.750819  0.499999  1
  W  W20  1  0.582141  0.876303  0.499999  1
  W  W21  1  0.169364  0.001354  0.499997  1
  W  W22  1  0.251110  0.125666  0.499998  1
  W  W23  1  0.333865  0.250082  0.499998  1
  W  W24  1  0.416795  0.375068  0.499998  1
  W  W25  1  0.500000  0.500161  0.499999  1
  W  W26  1  0.583174  0.625293  0.499999  1
  W  W27  1  0.664473  0.751541  0.499999  1
  W  W28  1  0.747102  0.876869  0.499999  1
  W  W29  1  0.334758  0.001608  0.499996  1
  W  W30  1  0.417166  0.125975  0.499997  1
  W  W31  1  0.500000  0.250574  0.499997  1
  W  W32  1  0.583205  0.375068  0.499998  1
  W  W33  1  0.666583  0.499639  0.499999  1
  W  W34  1  0.749970  0.624881  0.499999  1
  W  W35  1  0.825387  0.751719  0.500000  1
  W  W36  1  0.910871  0.880350  0.499999  1
  W  W37  1  0.500000  0.001341  0.499998  1
  W  W38  1  0.582834  0.125975  0.499998  1
  W  W39  1  0.666135  0.250082  0.499999  1
  W  W40  1  0.749527  0.373764  0.499999  1
  W  W41  1  0.833278  0.497022  0.499999  1
  W  W42  1  0.914297  0.617730  0.500000  1
  W  W43  1  0.665242  0.001608  0.499998  1
  W  W44  1  0.748890  0.125666  0.499999  1
  W  W45  1  0.832878  0.249066  0.499999  1
  W  W46  1  0.916264  0.372672  0.499999  1
  W  W47  1  0.830636  0.001354  0.499999  1
  W  W48  1  0.916253  0.124608  0.499999  1
  S  S49  1  0.094436  0.797408  0.387258  1
  S  S50  1  0.170907  0.919685  0.387712  1
  S  S51  1  0.084045  0.536596  0.387887  1
  S  S52  1  0.166306  0.666716  0.391428  1
  S  S53  1  0.254678  0.793687  0.387811  1
  S  S54  1  0.335324  0.918400  0.389019  1
  S  S55  1  0.083512  0.289931  0.389078  1
  S  S56  1  0.167089  0.414400  0.389000  1
  S  S57  1  0.249929  0.541024  0.389662  1
  S  S58  1  0.333606  0.667065  0.389626  1
  S  S59  1  0.417884  0.792854  0.388883  1
  S  S60  1  0.500000  0.918186  0.388776  1
  S  S61  1  0.083895  0.041538  0.389488  1
  S  S62  1  0.167114  0.166151  0.389155  1
  S  S63  1  0.250381  0.290876  0.389090  1
  S  S64  1  0.333420  0.416390  0.389299  1
  S  S65  1  0.416585  0.541815  0.389505  1
  S  S66  1  0.500000  0.667065  0.389397  1
  S  S67  1  0.582116  0.792854  0.388883  1
  S  S68  1  0.664676  0.918400  0.389018  1
  S  S69  1  0.251660  0.043002  0.388800  1
  S  S70  1  0.334035  0.167264  0.388953  1
  S  S71  1  0.416843  0.292036  0.389092  1
  S  S72  1  0.500000  0.416906  0.389288  1
  S  S73  1  0.583415  0.541815  0.389504  1
  S  S74  1  0.666394  0.667065  0.389625  1
  S  S75  1  0.745322  0.793687  0.387811  1
  S  S76  1  0.829093  0.919685  0.387712  1
  S  S77  1  0.417344  0.043031  0.388830  1
  S  S78  1  0.500000  0.167625  0.388956  1
  S  S79  1  0.583157  0.292036  0.389092  1
  S  S80  1  0.666580  0.416390  0.389299  1
  S  S81  1  0.750071  0.541024  0.389662  1
  S  S82  1  0.833694  0.666716  0.391428  1
  S  S83  1  0.905564  0.797408  0.387258  1
  S  S84  1  0.000000  0.916327  0.391357  1
  S  S85  1  0.582656  0.043031  0.388829  1
  S  S86  1  0.665965  0.167264  0.388953  1
  S  S87  1  0.749619  0.290876  0.389090  1
  S  S88  1  0.832911  0.414400  0.389000  1
  S  S89  1  0.915955  0.536596  0.387887  1
  S  S90  1  0.000000  0.655028  0.387134  1
  S  S91  1  0.748340  0.043002  0.388799  1
  S  S92  1  0.832886  0.166151  0.389155  1
  S  S93  1  0.916488  0.289931  0.389078  1
  S  S94  1  0.000000  0.413634  0.389185  1
  S  S95  1  0.916105  0.041538  0.389487  1
  S  S96  1  0.000000  0.165593  0.389315  1
  S  S97  1  0.094436  0.797408  0.612742  1
  S  S98  1  0.170907  0.919685  0.612290  1
  S  S99  1  0.084045  0.536596  0.612114  1
  S  S100  1  0.166306  0.666717  0.608571  1
  S  S101  1  0.254677  0.793687  0.612190  1
  S  S102  1  0.335324  0.918399  0.610984  1
  S  S103  1  0.083512  0.289931  0.610923  1
  S  S104  1  0.167089  0.414401  0.611001  1
  S  S105  1  0.249928  0.541024  0.610339  1
  S  S106  1  0.333606  0.667065  0.610376  1
  S  S107  1  0.417884  0.792854  0.611119  1
  S  S108  1  0.500000  0.918186  0.611226  1
  S  S109  1  0.083895  0.041538  0.610514  1
  S  S110  1  0.167114  0.166151  0.610847  1
  S  S111  1  0.250381  0.290876  0.610912  1
  S  S112  1  0.333420  0.416390  0.610703  1
  S  S113  1  0.416585  0.541815  0.610497  1
  S  S114  1  0.500000  0.667065  0.610604  1
  S  S115  1  0.582116  0.792854  0.611118  1
  S  S116  1  0.664676  0.918400  0.610983  1
  S  S117  1  0.251660  0.043001  0.611203  1
  S  S118  1  0.334034  0.167263  0.611051  1
  S  S119  1  0.416843  0.292036  0.610910  1
  S  S120  1  0.500000  0.416906  0.610713  1
  S  S121  1  0.583415  0.541816  0.610496  1
  S  S122  1  0.666394  0.667065  0.610375  1
  S  S123  1  0.745322  0.793687  0.612189  1
  S  S124  1  0.829093  0.919685  0.612289  1
  S  S125  1  0.417344  0.043031  0.611174  1
  S  S126  1  0.500000  0.167626  0.611047  1
  S  S127  1  0.583157  0.292036  0.610910  1
  S  S128  1  0.666580  0.416390  0.610703  1
  S  S129  1  0.750072  0.541024  0.610339  1
  S  S130  1  0.833694  0.666716  0.608572  1
  S  S131  1  0.905564  0.797408  0.612742  1
  S  S132  1  -0.000000  0.916327  0.608644  1
  S  S133  1  0.582656  0.043031  0.611173  1
  S  S134  1  0.665966  0.167263  0.611051  1
  S  S135  1  0.749619  0.290876  0.610912  1
  S  S136  1  0.832911  0.414401  0.611001  1
  S  S137  1  0.915955  0.536596  0.612113  1
  S  S138  1  -0.000000  0.655028  0.612866  1
  S  S139  1  0.748340  0.043001  0.611202  1
  S  S140  1  0.832886  0.166151  0.610847  1
  S  S141  1  0.916488  0.289931  0.610923  1
  S  S142  1  -0.000000  0.413634  0.610816  1
  S  S143  1  0.916105  0.041538  0.610514  1
  S  S144  1  -0.000000  0.165593  0.610686  1
