# 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