# generated using pymatgen data_TlW48S95 _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 TlW48S95 _chemical_formula_sum 'Tl1 W48 S95' _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 0.083333 0.791675 0.267547 1 W W2 1 0.003327 0.751723 0.508106 1 W W3 1 0.083333 0.871669 0.508095 1 W W4 1 0.000193 0.500924 0.500942 1 W W5 1 0.083333 0.626908 0.504213 1 W W6 1 0.163340 0.751723 0.508105 1 W W7 1 0.248227 0.874087 0.504165 1 W W8 1 0.000092 0.250028 0.499605 1 W W9 1 0.083333 0.375474 0.500064 1 W W10 1 0.166474 0.500924 0.500942 1 W W11 1 0.249440 0.625995 0.501285 1 W W12 1 0.332228 0.750017 0.501214 1 W W13 1 0.415927 0.874622 0.500759 1 W W14 1 0.000615 -0.000879 0.501284 1 W W15 1 0.083333 0.124556 0.499882 1 W W16 1 0.166575 0.250028 0.499605 1 W W17 1 0.249790 0.375346 0.499817 1 W W18 1 0.332973 0.500635 0.499925 1 W W19 1 0.416239 0.625309 0.499835 1 W W20 1 0.499627 0.749949 0.499701 1 W W21 1 0.583333 0.874709 0.499799 1 W W22 1 0.166052 -0.000879 0.501284 1 W W23 1 0.249538 0.124497 0.499890 1 W W24 1 0.333056 0.249880 0.499645 1 W W25 1 0.416434 0.375193 0.499717 1 W W26 1 0.499876 0.500219 0.499633 1 W W27 1 0.583333 0.625233 0.499482 1 W W28 1 0.667039 0.749949 0.499701 1 W W29 1 0.750739 0.874622 0.500759 1 W W30 1 0.332619 -0.000645 0.500874 1 W W31 1 0.416365 0.124637 0.499852 1 W W32 1 0.499840 0.249850 0.499770 1 W W33 1 0.583333 0.375095 0.499775 1 W W34 1 0.666791 0.500219 0.499633 1 W W35 1 0.750428 0.625309 0.499835 1 W W36 1 0.834438 0.750017 0.501215 1 W W37 1 0.918439 0.874087 0.504165 1 W W38 1 0.499711 -0.000443 0.500024 1 W W39 1 0.583333 0.124615 0.499741 1 W W40 1 0.666827 0.249850 0.499770 1 W W41 1 0.750233 0.375193 0.499717 1 W W42 1 0.833694 0.500635 0.499925 1 W W43 1 0.917226 0.625995 0.501285 1 W W44 1 0.666956 -0.000443 0.500024 1 W W45 1 0.750302 0.124637 0.499852 1 W W46 1 0.833611 0.249880 0.499645 1 W W47 1 0.916876 0.375346 0.499817 1 W W48 1 0.834048 -0.000645 0.500874 1 W W49 1 0.917129 0.124497 0.499890 1 S S50 1 0.164247 0.912810 0.393739 1 S S51 1 0.083333 0.543886 0.391506 1 S S52 1 0.164010 0.670485 0.393743 1 S S53 1 0.244975 0.791791 0.393723 1 S S54 1 0.331276 0.915531 0.391392 1 S S55 1 0.083333 0.292033 0.389142 1 S S56 1 0.166453 0.417695 0.389702 1 S S57 1 0.249173 0.542936 0.389980 1 S S58 1 0.332318 0.667242 0.389885 1 S S59 1 0.415271 0.791614 0.389798 1 S S60 1 0.499310 0.916138 0.389569 1 S S61 1 0.083333 0.040638 0.389935 1 S S62 1 0.166505 0.166343 0.389119 1 S S63 1 0.249804 0.291883 0.389082 1 S S64 1 0.333014 0.417181 0.389280 1 S S65 1 0.416269 0.542044 0.389132 1 S S66 1 0.499637 0.666808 0.388929 1 S S67 1 0.583333 0.791524 0.389048 1 S S68 1 0.667357 0.916138 0.389569 1 S S69 1 0.249215 0.040447 0.389967 1 S S70 1 0.332920 0.166219 0.389263 1 S S71 1 0.416473 0.291656 0.389232 1 S S72 1 0.499890 0.416791 0.389194 1 S S73 1 0.583333 0.541846 0.388993 1 S S74 1 0.667030 0.666808 0.388929 1 S S75 1 0.751395 0.791614 0.389798 1 S S76 1 0.835391 0.915531 0.391392 1 S S77 1 0.415900 0.040919 0.389707 1 S S78 1 0.499794 0.166303 0.389293 1 S S79 1 0.583333 0.291568 0.389357 1 S S80 1 0.666776 0.416791 0.389194 1 S S81 1 0.750398 0.542044 0.389132 1 S S82 1 0.834349 0.667242 0.389886 1 S S83 1 0.921692 0.791791 0.393724 1 S S84 1 0.002420 0.912810 0.393739 1 S S85 1 0.583333 0.041096 0.389344 1 S S86 1 0.666873 0.166303 0.389293 1 S S87 1 0.750193 0.291656 0.389232 1 S S88 1 0.833653 0.417181 0.389280 1 S S89 1 0.917493 0.542936 0.389980 1 S S90 1 0.002656 0.670484 0.393743 1 S S91 1 0.750767 0.040919 0.389707 1 S S92 1 0.833746 0.166219 0.389263 1 S S93 1 0.916862 0.291883 0.389082 1 S S94 1 0.000214 0.417695 0.389702 1 S S95 1 0.917451 0.040447 0.389967 1 S S96 1 0.000162 0.166343 0.389119 1 S S97 1 0.083333 0.791700 0.621880 1 S S98 1 0.165541 0.916822 0.615345 1 S S99 1 0.083333 0.541985 0.612587 1 S S100 1 0.167410 0.667524 0.615361 1 S S101 1 0.249660 0.790728 0.615312 1 S S102 1 0.333243 0.916448 0.612466 1 S S103 1 0.083333 0.291773 0.610271 1 S S104 1 0.166663 0.417006 0.610816 1 S S105 1 0.250080 0.542275 0.611382 1 S S106 1 0.333342 0.666778 0.611467 1 S S107 1 0.416446 0.791280 0.611160 1 S S108 1 0.499964 0.916266 0.610704 1 S S109 1 0.083333 0.041622 0.611506 1 S S110 1 0.166496 0.166612 0.610375 1 S S111 1 0.249810 0.291772 0.610207 1 S S112 1 0.333149 0.417031 0.610325 1 S S113 1 0.416571 0.541958 0.610426 1 S S114 1 0.499937 0.666709 0.610303 1 S S115 1 0.583333 0.791403 0.610259 1 S S116 1 0.666703 0.916266 0.610704 1 S S117 1 0.249467 0.041451 0.611320 1 S S118 1 0.332966 0.166441 0.610270 1 S S119 1 0.416407 0.291661 0.610178 1 S S120 1 0.499878 0.416844 0.610244 1 S S121 1 0.583333 0.541902 0.610125 1 S S122 1 0.666729 0.666709 0.610303 1 S S123 1 0.750220 0.791280 0.611161 1 S S124 1 0.833424 0.916448 0.612466 1 S S125 1 0.416444 0.041363 0.610738 1 S S126 1 0.499865 0.166382 0.610244 1 S S127 1 0.583333 0.291585 0.610228 1 S S128 1 0.666788 0.416844 0.610244 1 S S129 1 0.750096 0.541958 0.610427 1 S S130 1 0.833324 0.666778 0.611467 1 S S131 1 0.917007 0.790728 0.615313 1 S S132 1 0.001126 0.916822 0.615346 1 S S133 1 0.583333 0.041279 0.610388 1 S S134 1 0.666801 0.166382 0.610244 1 S S135 1 0.750259 0.291661 0.610178 1 S S136 1 0.833518 0.417031 0.610325 1 S S137 1 0.916587 0.542275 0.611382 1 S S138 1 -0.000743 0.667524 0.615361 1 S S139 1 0.750223 0.041363 0.610738 1 S S140 1 0.833700 0.166441 0.610270 1 S S141 1 0.916857 0.291772 0.610207 1 S S142 1 0.000004 0.417006 0.610816 1 S S143 1 0.917199 0.041451 0.611320 1 S S144 1 0.000171 0.166612 0.610375 1