# 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 0.083334 0.794397 0.293832 1 W W2 1 0.005207 0.749474 0.506506 1 W W3 1 0.083333 0.874683 0.509393 1 W W4 1 0.000037 0.500125 0.501313 1 W W5 1 0.083333 0.625323 0.504107 1 W W6 1 0.161461 0.749472 0.506507 1 W W7 1 0.248187 0.874712 0.503387 1 W W8 1 -0.000055 0.249993 0.499875 1 W W9 1 0.083333 0.375039 0.500474 1 W W10 1 0.166629 0.500125 0.501313 1 W W11 1 0.249295 0.625476 0.501046 1 W W12 1 0.331794 0.749947 0.500604 1 W W13 1 0.416021 0.874748 0.500265 1 W W14 1 0.000299 -0.000167 0.502271 1 W W15 1 0.083334 0.125052 0.500494 1 W W16 1 0.166722 0.249994 0.499876 1 W W17 1 0.250021 0.375058 0.500039 1 W W18 1 0.333099 0.500261 0.499899 1 W W19 1 0.416271 0.625214 0.499395 1 W W20 1 0.499483 0.750103 0.499131 1 W W21 1 0.583333 0.874832 0.499482 1 W W22 1 0.166367 -0.000167 0.502271 1 W W23 1 0.249955 0.124839 0.500088 1 W W24 1 0.333411 0.249957 0.499550 1 W W25 1 0.416677 0.375138 0.499480 1 W W26 1 0.499913 0.500256 0.499251 1 W W27 1 0.583333 0.625289 0.498940 1 W W28 1 0.667183 0.750103 0.499131 1 W W29 1 0.750646 0.874748 0.500265 1 W W30 1 0.332914 -0.000268 0.500808 1 W W31 1 0.416628 0.124792 0.499713 1 W W32 1 0.500040 0.249956 0.499383 1 W W33 1 0.583333 0.375156 0.499295 1 W W34 1 0.666753 0.500256 0.499251 1 W W35 1 0.750394 0.625214 0.499396 1 W W36 1 0.834873 0.749947 0.500603 1 W W37 1 0.918480 0.874712 0.503387 1 W W38 1 0.499824 -0.000302 0.499907 1 W W39 1 0.583334 0.124780 0.499595 1 W W40 1 0.666627 0.249956 0.499383 1 W W41 1 0.749990 0.375137 0.499480 1 W W42 1 0.833567 0.500261 0.499899 1 W W43 1 0.917371 0.625476 0.501046 1 W W44 1 0.666843 -0.000303 0.499907 1 W W45 1 0.750039 0.124792 0.499713 1 W W46 1 0.833256 0.249957 0.499550 1 W W47 1 0.916646 0.375058 0.500039 1 W W48 1 0.833754 -0.000268 0.500809 1 W W49 1 0.916713 0.124839 0.500088 1 S S50 1 0.164243 0.914426 0.393596 1 S S51 1 0.083333 0.542485 0.391639 1 S S52 1 0.163627 0.668421 0.392264 1 S S53 1 0.244053 0.791400 0.393489 1 S S54 1 0.331458 0.915883 0.391071 1 S S55 1 0.083333 0.291820 0.389350 1 S S56 1 0.166509 0.417066 0.389929 1 S S57 1 0.249183 0.542249 0.389999 1 S S58 1 0.332095 0.667027 0.389498 1 S S59 1 0.415034 0.791703 0.389236 1 S S60 1 0.499418 0.916359 0.389208 1 S S61 1 0.083334 0.041142 0.390881 1 S S62 1 0.166602 0.166470 0.389351 1 S S63 1 0.249964 0.291754 0.389076 1 S S64 1 0.333084 0.416903 0.389100 1 S S65 1 0.416202 0.541872 0.388758 1 S S66 1 0.499566 0.666876 0.388411 1 S S67 1 0.583333 0.791667 0.388578 1 S S68 1 0.667249 0.916359 0.389209 1 S S69 1 0.249312 0.040901 0.390179 1 S S70 1 0.333205 0.166387 0.389038 1 S S71 1 0.416664 0.291701 0.388754 1 S S72 1 0.499916 0.416841 0.388616 1 S S73 1 0.583333 0.541882 0.388438 1 S S74 1 0.667099 0.666876 0.388411 1 S S75 1 0.751633 0.791703 0.389236 1 S S76 1 0.835210 0.915883 0.391071 1 S S77 1 0.416135 0.041143 0.389448 1 S S78 1 0.499965 0.166409 0.388853 1 S S79 1 0.583333 0.291695 0.388640 1 S S80 1 0.666750 0.416841 0.388616 1 S S81 1 0.750464 0.541872 0.388758 1 S S82 1 0.834571 0.667026 0.389499 1 S S83 1 0.922614 0.791402 0.393489 1 S S84 1 0.002424 0.914426 0.393597 1 S S85 1 0.583333 0.041234 0.389170 1 S S86 1 0.666702 0.166409 0.388853 1 S S87 1 0.750002 0.291701 0.388754 1 S S88 1 0.833582 0.416902 0.389100 1 S S89 1 0.917483 0.542249 0.390000 1 S S90 1 0.003038 0.668420 0.392264 1 S S91 1 0.750532 0.041143 0.389448 1 S S92 1 0.833462 0.166386 0.389038 1 S S93 1 0.916703 0.291754 0.389076 1 S S94 1 0.000158 0.417066 0.389930 1 S S95 1 0.917354 0.040901 0.390178 1 S S96 1 0.000066 0.166469 0.389350 1 S S97 1 0.083334 0.792363 0.619879 1 S S98 1 0.167168 0.917760 0.615968 1 S S99 1 0.083333 0.540912 0.613127 1 S S100 1 0.167414 0.666712 0.614989 1 S S101 1 0.248868 0.790833 0.613516 1 S S102 1 0.333311 0.916474 0.611879 1 S S103 1 0.083333 0.291499 0.610750 1 S S104 1 0.166852 0.416378 0.611349 1 S S105 1 0.250303 0.541838 0.611433 1 S S106 1 0.333324 0.666797 0.610787 1 S S107 1 0.416070 0.791291 0.610517 1 S S108 1 0.499970 0.916303 0.610506 1 S S109 1 0.083334 0.042292 0.612269 1 S S110 1 0.166832 0.166810 0.610847 1 S S111 1 0.250227 0.291575 0.610490 1 S S112 1 0.333509 0.416784 0.610472 1 S S113 1 0.416709 0.541922 0.610205 1 S S114 1 0.499908 0.666837 0.609761 1 S S115 1 0.583333 0.791403 0.609743 1 S S116 1 0.666696 0.916303 0.610505 1 S S117 1 0.250149 0.042014 0.611725 1 S S118 1 0.333485 0.166680 0.610407 1 S S119 1 0.416824 0.291712 0.610142 1 S S120 1 0.500070 0.416908 0.610038 1 S S121 1 0.583333 0.542038 0.609781 1 S S122 1 0.666758 0.666837 0.609761 1 S S123 1 0.750596 0.791290 0.610517 1 S S124 1 0.833357 0.916473 0.611879 1 S S125 1 0.416730 0.041581 0.610792 1 S S126 1 0.500052 0.166614 0.610229 1 S S127 1 0.583333 0.291769 0.610040 1 S S128 1 0.666597 0.416908 0.610038 1 S S129 1 0.749956 0.541922 0.610205 1 S S130 1 0.833344 0.666797 0.610787 1 S S131 1 0.917798 0.790832 0.613516 1 S S132 1 -0.000502 0.917759 0.615968 1 S S133 1 0.583334 0.041445 0.610426 1 S S134 1 0.666615 0.166614 0.610229 1 S S135 1 0.749843 0.291711 0.610142 1 S S136 1 0.833157 0.416783 0.610472 1 S S137 1 0.916363 0.541837 0.611433 1 S S138 1 -0.000748 0.666712 0.614989 1 S S139 1 0.749937 0.041581 0.610792 1 S S140 1 0.833183 0.166680 0.610407 1 S S141 1 0.916440 0.291575 0.610489 1 S S142 1 -0.000185 0.416378 0.611349 1 S S143 1 0.916519 0.042014 0.611726 1 S S144 1 -0.000165 0.166809 0.610846 1