# 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  0.749913  0.500000  1
  W  W2  1  0.089019  0.879507  0.500001  1
  W  W3  1  -0.000000  0.497078  0.500000  1
  W  W4  1  0.084934  0.618385  0.500000  1
  W  W5  1  0.173809  0.752051  0.500001  1
  W  W6  1  0.252580  0.876522  0.500002  1
  W  W7  1  0.000000  0.249491  0.500000  1
  W  W8  1  0.083740  0.373528  0.500000  1
  W  W9  1  0.167605  0.497791  0.500000  1
  W  W10  1  0.250554  0.624560  0.500001  1
  W  W11  1  0.335422  0.750353  0.500001  1
  W  W12  1  0.417616  0.875666  0.500001  1
  W  W13  1  0.000000  0.000660  0.500001  1
  W  W14  1  0.083624  0.125237  0.500001  1
  W  W15  1  0.167036  0.249656  0.500000  1
  W  W16  1  0.250700  0.374102  0.500000  1
  W  W17  1  0.333629  0.499494  0.500000  1
  W  W18  1  0.416947  0.624785  0.500000  1
  W  W19  1  0.500000  0.749965  0.500001  1
  W  W20  1  0.582384  0.875666  0.500001  1
  W  W21  1  0.168292  0.001796  0.500002  1
  W  W22  1  0.250720  0.125852  0.500001  1
  W  W23  1  0.333821  0.250083  0.500000  1
  W  W24  1  0.416887  0.374885  0.500000  1
  W  W25  1  0.500000  0.499718  0.500000  1
  W  W26  1  0.583053  0.624785  0.500000  1
  W  W27  1  0.664578  0.750353  0.500000  1
  W  W28  1  0.747420  0.876522  0.500001  1
  W  W29  1  0.334406  0.001188  0.500002  1
  W  W30  1  0.417018  0.125639  0.500001  1
  W  W31  1  0.500000  0.250277  0.500001  1
  W  W32  1  0.583113  0.374885  0.500000  1
  W  W33  1  0.666371  0.499494  0.500000  1
  W  W34  1  0.749446  0.624560  0.500000  1
  W  W35  1  0.826191  0.752051  0.500000  1
  W  W36  1  0.910981  0.879507  0.500001  1
  W  W37  1  0.500000  0.000795  0.500001  1
  W  W38  1  0.582982  0.125639  0.500001  1
  W  W39  1  0.666179  0.250083  0.500001  1
  W  W40  1  0.749300  0.374102  0.500000  1
  W  W41  1  0.832395  0.497791  0.500000  1
  W  W42  1  0.915066  0.618385  0.500000  1
  W  W43  1  0.665594  0.001188  0.500001  1
  W  W44  1  0.749280  0.125852  0.500001  1
  W  W45  1  0.832964  0.249656  0.500001  1
  W  W46  1  0.916260  0.373528  0.500000  1
  W  W47  1  0.831708  0.001796  0.500001  1
  W  W48  1  0.916376  0.125237  0.500001  1
  S  S49  1  0.094689  0.797446  0.386146  1
  S  S50  1  0.170531  0.919837  0.388074  1
  S  S51  1  0.084429  0.537036  0.388140  1
  S  S52  1  0.166319  0.666756  0.391098  1
  S  S53  1  0.254739  0.793184  0.388082  1
  S  S54  1  0.335139  0.917986  0.388997  1
  S  S55  1  0.083548  0.290717  0.389021  1
  S  S56  1  0.167402  0.414924  0.389044  1
  S  S57  1  0.250493  0.541109  0.389245  1
  S  S58  1  0.333807  0.666423  0.389246  1
  S  S59  1  0.417843  0.792119  0.388956  1
  S  S60  1  0.500000  0.917537  0.388869  1
  S  S61  1  0.083531  0.042195  0.389191  1
  S  S62  1  0.166979  0.166737  0.389046  1
  S  S63  1  0.250461  0.291147  0.389029  1
  S  S64  1  0.333693  0.416282  0.389100  1
  S  S65  1  0.416818  0.541374  0.389254  1
  S  S66  1  0.500000  0.666446  0.389104  1
  S  S67  1  0.582157  0.792119  0.388957  1
  S  S68  1  0.664861  0.917986  0.388997  1
  S  S69  1  0.251273  0.043075  0.388972  1
  S  S70  1  0.333913  0.167169  0.388952  1
  S  S71  1  0.416894  0.291799  0.389028  1
  S  S72  1  0.500000  0.416556  0.389073  1
  S  S73  1  0.583182  0.541374  0.389254  1
  S  S74  1  0.666193  0.666423  0.389246  1
  S  S75  1  0.745261  0.793184  0.388082  1
  S  S76  1  0.829469  0.919837  0.388074  1
  S  S77  1  0.417223  0.042594  0.388899  1
  S  S78  1  0.500000  0.167231  0.388966  1
  S  S79  1  0.583106  0.291799  0.389028  1
  S  S80  1  0.666307  0.416282  0.389101  1
  S  S81  1  0.749507  0.541109  0.389245  1
  S  S82  1  0.833681  0.666756  0.391099  1
  S  S83  1  0.905311  0.797446  0.386146  1
  S  S84  1  -0.000000  0.916408  0.391070  1
  S  S85  1  0.582777  0.042594  0.388899  1
  S  S86  1  0.666087  0.167169  0.388952  1
  S  S87  1  0.749539  0.291147  0.389029  1
  S  S88  1  0.832598  0.414924  0.389045  1
  S  S89  1  0.915571  0.537036  0.388140  1
  S  S90  1  -0.000000  0.655110  0.386199  1
  S  S91  1  0.748727  0.043075  0.388972  1
  S  S92  1  0.833021  0.166737  0.389046  1
  S  S93  1  0.916452  0.290717  0.389021  1
  S  S94  1  -0.000000  0.414361  0.389089  1
  S  S95  1  0.916469  0.042195  0.389191  1
  S  S96  1  -0.000000  0.166513  0.389194  1
  S  S97  1  0.094689  0.797446  0.613853  1
  S  S98  1  0.170531  0.919837  0.611924  1
  S  S99  1  0.084429  0.537036  0.611860  1
  S  S100  1  0.166319  0.666756  0.608901  1
  S  S101  1  0.254739  0.793184  0.611917  1
  S  S102  1  0.335139  0.917986  0.611002  1
  S  S103  1  0.083548  0.290717  0.610978  1
  S  S104  1  0.167402  0.414924  0.610955  1
  S  S105  1  0.250493  0.541109  0.610755  1
  S  S106  1  0.333807  0.666423  0.610754  1
  S  S107  1  0.417843  0.792119  0.611043  1
  S  S108  1  0.500000  0.917537  0.611130  1
  S  S109  1  0.083531  0.042195  0.610808  1
  S  S110  1  0.166979  0.166737  0.610953  1
  S  S111  1  0.250461  0.291147  0.610970  1
  S  S112  1  0.333693  0.416282  0.610899  1
  S  S113  1  0.416818  0.541374  0.610746  1
  S  S114  1  0.500000  0.666446  0.610896  1
  S  S115  1  0.582157  0.792119  0.611043  1
  S  S116  1  0.664861  0.917986  0.611002  1
  S  S117  1  0.251273  0.043075  0.611027  1
  S  S118  1  0.333913  0.167169  0.611047  1
  S  S119  1  0.416894  0.291799  0.610972  1
  S  S120  1  0.500000  0.416556  0.610927  1
  S  S121  1  0.583182  0.541374  0.610746  1
  S  S122  1  0.666193  0.666423  0.610754  1
  S  S123  1  0.745261  0.793184  0.611917  1
  S  S124  1  0.829469  0.919837  0.611925  1
  S  S125  1  0.417223  0.042594  0.611099  1
  S  S126  1  0.500000  0.167231  0.611033  1
  S  S127  1  0.583106  0.291799  0.610972  1
  S  S128  1  0.666307  0.416282  0.610900  1
  S  S129  1  0.749507  0.541109  0.610755  1
  S  S130  1  0.833681  0.666756  0.608901  1
  S  S131  1  0.905311  0.797446  0.613853  1
  S  S132  1  0.000000  0.916408  0.608929  1
  S  S133  1  0.582777  0.042594  0.611100  1
  S  S134  1  0.666087  0.167169  0.611047  1
  S  S135  1  0.749539  0.291147  0.610970  1
  S  S136  1  0.832598  0.414924  0.610955  1
  S  S137  1  0.915571  0.537036  0.611860  1
  S  S138  1  0.000000  0.655110  0.613801  1
  S  S139  1  0.748727  0.043075  0.611027  1
  S  S140  1  0.833021  0.166737  0.610953  1
  S  S141  1  0.916452  0.290717  0.610978  1
  S  S142  1  0.000000  0.414361  0.610911  1
  S  S143  1  0.916469  0.042195  0.610808  1
  S  S144  1  0.000000  0.166513  0.610805  1
