# 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  0.749393  0.500000  1
  W  W2  1  0.087992  0.879093  0.500000  1
  W  W3  1  -0.000000  0.496634  0.500001  1
  W  W4  1  0.084595  0.619112  0.500000  1
  W  W5  1  0.172296  0.751756  0.500000  1
  W  W6  1  0.252576  0.876644  0.500000  1
  W  W7  1  0.000000  0.249186  0.500000  1
  W  W8  1  0.083607  0.373317  0.500001  1
  W  W9  1  0.167515  0.497748  0.500001  1
  W  W10  1  0.250328  0.624616  0.500001  1
  W  W11  1  0.335154  0.750418  0.500000  1
  W  W12  1  0.417466  0.875844  0.500001  1
  W  W13  1  0.000000  0.000594  0.500000  1
  W  W14  1  0.083641  0.125027  0.500000  1
  W  W15  1  0.167043  0.249475  0.500000  1
  W  W16  1  0.250542  0.374076  0.500001  1
  W  W17  1  0.333526  0.499646  0.500001  1
  W  W18  1  0.416845  0.625012  0.500001  1
  W  W19  1  0.500000  0.750285  0.500001  1
  W  W20  1  0.582534  0.875844  0.500001  1
  W  W21  1  0.168287  0.001662  0.500000  1
  W  W22  1  0.250816  0.125726  0.500001  1
  W  W23  1  0.333754  0.250122  0.500001  1
  W  W24  1  0.416816  0.375048  0.500001  1
  W  W25  1  0.500000  0.499961  0.500001  1
  W  W26  1  0.583155  0.625012  0.500001  1
  W  W27  1  0.664846  0.750418  0.500001  1
  W  W28  1  0.747424  0.876644  0.500001  1
  W  W29  1  0.334396  0.001145  0.500001  1
  W  W30  1  0.417003  0.125737  0.500001  1
  W  W31  1  0.500000  0.250434  0.500001  1
  W  W32  1  0.583184  0.375047  0.500001  1
  W  W33  1  0.666474  0.499647  0.500001  1
  W  W34  1  0.749671  0.624616  0.500001  1
  W  W35  1  0.827704  0.751754  0.500000  1
  W  W36  1  0.912009  0.879093  0.500000  1
  W  W37  1  0.500000  0.000943  0.500001  1
  W  W38  1  0.582997  0.125737  0.500001  1
  W  W39  1  0.666247  0.250122  0.500001  1
  W  W40  1  0.749458  0.374076  0.500001  1
  W  W41  1  0.832485  0.497748  0.500001  1
  W  W42  1  0.915403  0.619112  0.500001  1
  W  W43  1  0.665604  0.001145  0.500001  1
  W  W44  1  0.749184  0.125726  0.500001  1
  W  W45  1  0.832957  0.249475  0.500001  1
  W  W46  1  0.916393  0.373317  0.500001  1
  W  W47  1  0.831713  0.001662  0.500000  1
  W  W48  1  0.916359  0.125027  0.500000  1
  S  S49  1  0.094525  0.797808  0.385465  1
  S  S50  1  0.170116  0.919610  0.388464  1
  S  S51  1  0.084328  0.537177  0.388599  1
  S  S52  1  0.166131  0.666778  0.390911  1
  S  S53  1  0.254011  0.793034  0.388647  1
  S  S54  1  0.335055  0.918027  0.388862  1
  S  S55  1  0.083518  0.290462  0.389054  1
  S  S56  1  0.167214  0.414889  0.389056  1
  S  S57  1  0.250330  0.541169  0.389207  1
  S  S58  1  0.333576  0.666526  0.389233  1
  S  S59  1  0.417626  0.792283  0.388991  1
  S  S60  1  0.500000  0.917664  0.388957  1
  S  S61  1  0.083564  0.042035  0.389132  1
  S  S62  1  0.167038  0.166524  0.389106  1
  S  S63  1  0.250349  0.291133  0.389042  1
  S  S64  1  0.333517  0.416405  0.389170  1
  S  S65  1  0.416743  0.541597  0.389303  1
  S  S66  1  0.500000  0.666747  0.389225  1
  S  S67  1  0.582374  0.792283  0.388991  1
  S  S68  1  0.664945  0.918027  0.388862  1
  S  S69  1  0.251233  0.042919  0.388955  1
  S  S70  1  0.333888  0.167203  0.388959  1
  S  S71  1  0.416824  0.291945  0.389093  1
  S  S72  1  0.500000  0.416769  0.389177  1
  S  S73  1  0.583257  0.541597  0.389303  1
  S  S74  1  0.666424  0.666526  0.389232  1
  S  S75  1  0.745989  0.793033  0.388647  1
  S  S76  1  0.829884  0.919610  0.388464  1
  S  S77  1  0.417179  0.042682  0.388927  1
  S  S78  1  0.500000  0.167372  0.389035  1
  S  S79  1  0.583176  0.291945  0.389093  1
  S  S80  1  0.666483  0.416405  0.389170  1
  S  S81  1  0.749670  0.541169  0.389206  1
  S  S82  1  0.833869  0.666777  0.390911  1
  S  S83  1  0.905475  0.797807  0.385465  1
  S  S84  1  0.000000  0.916623  0.390810  1
  S  S85  1  0.582821  0.042682  0.388927  1
  S  S86  1  0.666112  0.167203  0.388959  1
  S  S87  1  0.749651  0.291133  0.389042  1
  S  S88  1  0.832786  0.414889  0.389056  1
  S  S89  1  0.915671  0.537177  0.388598  1
  S  S90  1  -0.000001  0.654205  0.385270  1
  S  S91  1  0.748767  0.042919  0.388955  1
  S  S92  1  0.832962  0.166524  0.389106  1
  S  S93  1  0.916482  0.290462  0.389054  1
  S  S94  1  0.000000  0.414079  0.388895  1
  S  S95  1  0.916437  0.042034  0.389131  1
  S  S96  1  -0.000000  0.166210  0.389190  1
  S  S97  1  0.094526  0.797808  0.614535  1
  S  S98  1  0.170116  0.919610  0.611536  1
  S  S99  1  0.084328  0.537177  0.611401  1
  S  S100  1  0.166131  0.666778  0.609088  1
  S  S101  1  0.254011  0.793034  0.611353  1
  S  S102  1  0.335055  0.918027  0.611138  1
  S  S103  1  0.083518  0.290462  0.610946  1
  S  S104  1  0.167214  0.414889  0.610943  1
  S  S105  1  0.250330  0.541169  0.610793  1
  S  S106  1  0.333576  0.666526  0.610767  1
  S  S107  1  0.417626  0.792283  0.611008  1
  S  S108  1  0.500000  0.917664  0.611042  1
  S  S109  1  0.083564  0.042035  0.610868  1
  S  S110  1  0.167038  0.166524  0.610894  1
  S  S111  1  0.250349  0.291133  0.610957  1
  S  S112  1  0.333517  0.416405  0.610829  1
  S  S113  1  0.416743  0.541597  0.610696  1
  S  S114  1  0.500000  0.666747  0.610774  1
  S  S115  1  0.582374  0.792283  0.611008  1
  S  S116  1  0.664945  0.918027  0.611138  1
  S  S117  1  0.251233  0.042919  0.611045  1
  S  S118  1  0.333889  0.167203  0.611040  1
  S  S119  1  0.416824  0.291945  0.610906  1
  S  S120  1  0.500000  0.416769  0.610822  1
  S  S121  1  0.583257  0.541597  0.610696  1
  S  S122  1  0.666424  0.666526  0.610766  1
  S  S123  1  0.745989  0.793033  0.611353  1
  S  S124  1  0.829884  0.919609  0.611536  1
  S  S125  1  0.417179  0.042683  0.611072  1
  S  S126  1  0.500000  0.167371  0.610965  1
  S  S127  1  0.583176  0.291945  0.610906  1
  S  S128  1  0.666482  0.416405  0.610829  1
  S  S129  1  0.749670  0.541169  0.610793  1
  S  S130  1  0.833869  0.666777  0.609089  1
  S  S131  1  0.905475  0.797807  0.614535  1
  S  S132  1  0.000000  0.916623  0.609190  1
  S  S133  1  0.582821  0.042682  0.611072  1
  S  S134  1  0.666111  0.167203  0.611040  1
  S  S135  1  0.749651  0.291133  0.610957  1
  S  S136  1  0.832786  0.414889  0.610943  1
  S  S137  1  0.915671  0.537177  0.611401  1
  S  S138  1  -0.000001  0.654205  0.614730  1
  S  S139  1  0.748767  0.042919  0.611045  1
  S  S140  1  0.832962  0.166524  0.610894  1
  S  S141  1  0.916482  0.290462  0.610946  1
  S  S142  1  0.000000  0.414079  0.611104  1
  S  S143  1  0.916437  0.042034  0.610869  1
  S  S144  1  -0.000000  0.166210  0.610809  1
