# 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  0.749179  0.500000  1
  W  W2  1  0.088384  0.879812  0.500000  1
  W  W3  1  -0.000000  0.496364  0.500002  1
  W  W4  1  0.085097  0.618269  0.500000  1
  W  W5  1  0.173196  0.751754  0.500000  1
  W  W6  1  0.252657  0.876710  0.499999  1
  W  W7  1  0.000000  0.248869  0.500002  1
  W  W8  1  0.083648  0.372940  0.500002  1
  W  W9  1  0.167166  0.497328  0.500001  1
  W  W10  1  0.250164  0.624779  0.500001  1
  W  W11  1  0.335227  0.750947  0.500000  1
  W  W12  1  0.417646  0.876074  0.499999  1
  W  W13  1  0.000000  0.000356  0.500001  1
  W  W14  1  0.083669  0.124838  0.499999  1
  W  W15  1  0.167034  0.249264  0.500000  1
  W  W16  1  0.250502  0.373925  0.500001  1
  W  W17  1  0.333456  0.499750  0.500001  1
  W  W18  1  0.416816  0.625235  0.500000  1
  W  W19  1  0.500000  0.750569  0.500000  1
  W  W20  1  0.582354  0.876075  0.500000  1
  W  W21  1  0.168843  0.001507  0.500000  1
  W  W22  1  0.250921  0.125706  0.499999  1
  W  W23  1  0.333784  0.250130  0.500000  1
  W  W24  1  0.416789  0.375148  0.500002  1
  W  W25  1  0.500000  0.500155  0.500001  1
  W  W26  1  0.583184  0.625235  0.500000  1
  W  W27  1  0.664772  0.750948  0.500000  1
  W  W28  1  0.747343  0.876710  0.500001  1
  W  W29  1  0.334563  0.001349  0.500000  1
  W  W30  1  0.417083  0.125860  0.499999  1
  W  W31  1  0.500000  0.250542  0.500001  1
  W  W32  1  0.583210  0.375147  0.500003  1
  W  W33  1  0.666544  0.499750  0.500001  1
  W  W34  1  0.749835  0.624779  0.500001  1
  W  W35  1  0.826804  0.751754  0.500000  1
  W  W36  1  0.911616  0.879812  0.500001  1
  W  W37  1  0.500000  0.001121  0.499999  1
  W  W38  1  0.582917  0.125861  0.500001  1
  W  W39  1  0.666216  0.250130  0.500002  1
  W  W40  1  0.749498  0.373925  0.500002  1
  W  W41  1  0.832834  0.497328  0.500002  1
  W  W42  1  0.914903  0.618269  0.500001  1
  W  W43  1  0.665437  0.001349  0.500000  1
  W  W44  1  0.749079  0.125706  0.500001  1
  W  W45  1  0.832966  0.249264  0.500001  1
  W  W46  1  0.916352  0.372940  0.500003  1
  W  W47  1  0.831157  0.001507  0.500001  1
  W  W48  1  0.916331  0.124838  0.500000  1
  S  S49  1  0.094082  0.797624  0.386347  1
  S  S50  1  0.170458  0.919608  0.388105  1
  S  S51  1  0.084200  0.536746  0.388219  1
  S  S52  1  0.166113  0.666771  0.391209  1
  S  S53  1  0.254141  0.793306  0.388232  1
  S  S54  1  0.335144  0.918162  0.388961  1
  S  S55  1  0.083484  0.290161  0.389032  1
  S  S56  1  0.167139  0.414591  0.389043  1
  S  S57  1  0.250098  0.541159  0.389418  1
  S  S58  1  0.333534  0.666832  0.389404  1
  S  S59  1  0.417692  0.792561  0.388968  1
  S  S60  1  0.500000  0.917910  0.388852  1
  S  S61  1  0.083761  0.041816  0.389316  1
  S  S62  1  0.167016  0.166349  0.389120  1
  S  S63  1  0.250326  0.290993  0.389061  1
  S  S64  1  0.333437  0.416494  0.389255  1
  S  S65  1  0.416665  0.541810  0.389390  1
  S  S66  1  0.500000  0.666959  0.389302  1
  S  S67  1  0.582308  0.792561  0.388967  1
  S  S68  1  0.664857  0.918162  0.388960  1
  S  S69  1  0.251450  0.042963  0.388906  1
  S  S70  1  0.333943  0.167244  0.388966  1
  S  S71  1  0.416816  0.292056  0.389121  1
  S  S72  1  0.500000  0.416921  0.389234  1
  S  S73  1  0.583334  0.541809  0.389390  1
  S  S74  1  0.666466  0.666832  0.389403  1
  S  S75  1  0.745860  0.793306  0.388232  1
  S  S76  1  0.829542  0.919608  0.388105  1
  S  S77  1  0.417261  0.042838  0.388888  1
  S  S78  1  0.500000  0.167513  0.389001  1
  S  S79  1  0.583184  0.292056  0.389121  1
  S  S80  1  0.666562  0.416494  0.389255  1
  S  S81  1  0.749902  0.541159  0.389418  1
  S  S82  1  0.833887  0.666771  0.391209  1
  S  S83  1  0.905918  0.797624  0.386347  1
  S  S84  1  0.000000  0.916646  0.391053  1
  S  S85  1  0.582739  0.042838  0.388888  1
  S  S86  1  0.666057  0.167244  0.388966  1
  S  S87  1  0.749674  0.290993  0.389060  1
  S  S88  1  0.832861  0.414592  0.389043  1
  S  S89  1  0.915800  0.536746  0.388219  1
  S  S90  1  -0.000000  0.654322  0.386132  1
  S  S91  1  0.748550  0.042963  0.388906  1
  S  S92  1  0.832984  0.166349  0.389120  1
  S  S93  1  0.916516  0.290160  0.389032  1
  S  S94  1  0.000000  0.413763  0.389017  1
  S  S95  1  0.916239  0.041816  0.389316  1
  S  S96  1  0.000000  0.165908  0.389207  1
  S  S97  1  0.094082  0.797624  0.613653  1
  S  S98  1  0.170458  0.919608  0.611895  1
  S  S99  1  0.084200  0.536745  0.611780  1
  S  S100  1  0.166112  0.666772  0.608791  1
  S  S101  1  0.254140  0.793307  0.611768  1
  S  S102  1  0.335143  0.918162  0.611040  1
  S  S103  1  0.083483  0.290161  0.610965  1
  S  S104  1  0.167139  0.414591  0.610956  1
  S  S105  1  0.250097  0.541160  0.610582  1
  S  S106  1  0.333534  0.666832  0.610596  1
  S  S107  1  0.417692  0.792561  0.611032  1
  S  S108  1  0.500000  0.917911  0.611148  1
  S  S109  1  0.083761  0.041816  0.610685  1
  S  S110  1  0.167016  0.166350  0.610880  1
  S  S111  1  0.250326  0.290993  0.610939  1
  S  S112  1  0.333437  0.416494  0.610745  1
  S  S113  1  0.416665  0.541810  0.610608  1
  S  S114  1  0.500000  0.666960  0.610697  1
  S  S115  1  0.582308  0.792561  0.611032  1
  S  S116  1  0.664857  0.918162  0.611040  1
  S  S117  1  0.251450  0.042963  0.611095  1
  S  S118  1  0.333944  0.167243  0.611034  1
  S  S119  1  0.416816  0.292056  0.610878  1
  S  S120  1  0.500000  0.416921  0.610765  1
  S  S121  1  0.583335  0.541810  0.610608  1
  S  S122  1  0.666466  0.666832  0.610596  1
  S  S123  1  0.745859  0.793306  0.611768  1
  S  S124  1  0.829542  0.919608  0.611895  1
  S  S125  1  0.417261  0.042837  0.611111  1
  S  S126  1  0.500000  0.167513  0.610999  1
  S  S127  1  0.583184  0.292056  0.610878  1
  S  S128  1  0.666563  0.416494  0.610745  1
  S  S129  1  0.749902  0.541160  0.610581  1
  S  S130  1  0.833887  0.666772  0.608791  1
  S  S131  1  0.905918  0.797624  0.613653  1
  S  S132  1  0.000000  0.916646  0.608947  1
  S  S133  1  0.582739  0.042838  0.611111  1
  S  S134  1  0.666057  0.167244  0.611034  1
  S  S135  1  0.749675  0.290993  0.610939  1
  S  S136  1  0.832861  0.414591  0.610955  1
  S  S137  1  0.915800  0.536746  0.611780  1
  S  S138  1  -0.000000  0.654322  0.613868  1
  S  S139  1  0.748550  0.042963  0.611094  1
  S  S140  1  0.832984  0.166350  0.610879  1
  S  S141  1  0.916517  0.290161  0.610965  1
  S  S142  1  -0.000000  0.413763  0.610981  1
  S  S143  1  0.916239  0.041816  0.610685  1
  S  S144  1  -0.000000  0.165908  0.610792  1
