# generated using pymatgen data_TaW48S95 _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 TaW48S95 _chemical_formula_sum 'Ta1 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 Ta Ta1 1 0.083342 0.763253 0.380391 1 W W2 1 0.998488 0.750282 0.520338 1 W W3 1 0.083333 0.869543 0.509482 1 W W4 1 -0.000046 0.501400 0.498786 1 W W5 1 0.083333 0.625298 0.506310 1 W W6 1 0.168179 0.750279 0.520347 1 W W7 1 0.249147 0.874568 0.508167 1 W W8 1 0.000111 0.250416 0.494788 1 W W9 1 0.083333 0.375918 0.495558 1 W W10 1 0.166714 0.501399 0.498787 1 W W11 1 0.249881 0.626507 0.503710 1 W W12 1 0.332387 0.749899 0.506136 1 W W13 1 0.416824 0.875081 0.503402 1 W W14 1 0.000402 0.998598 0.501498 1 W W15 1 0.083333 0.124829 0.497005 1 W W16 1 0.166555 0.250417 0.494788 1 W W17 1 0.249950 0.375821 0.495137 1 W W18 1 0.333230 0.500837 0.497339 1 W W19 1 0.416557 0.625496 0.500512 1 W W20 1 0.499911 0.750012 0.501880 1 W W21 1 0.583332 0.875009 0.501864 1 W W22 1 0.166264 0.998599 0.501497 1 W W23 1 0.249359 0.124644 0.496861 1 W W24 1 0.332968 0.250321 0.494677 1 W W25 1 0.416486 0.375621 0.494688 1 W W26 1 0.500101 0.500518 0.496592 1 W W27 1 0.583334 0.625243 0.499369 1 W W28 1 0.666755 0.750012 0.501882 1 W W29 1 0.749840 0.875080 0.503406 1 W W30 1 0.332814 0.000070 0.500930 1 W W31 1 0.416416 0.125048 0.496873 1 W W32 1 0.499849 0.250310 0.494636 1 W W33 1 0.583334 0.375448 0.494535 1 W W34 1 0.666567 0.500518 0.496593 1 W W35 1 0.750111 0.625496 0.500513 1 W W36 1 0.834278 0.749900 0.506139 1 W W37 1 0.917519 0.874567 0.508168 1 W W38 1 0.499660 -0.000120 0.500011 1 W W39 1 0.583333 0.125015 0.496821 1 W W40 1 0.666817 0.250310 0.494636 1 W W41 1 0.750182 0.375621 0.494690 1 W W42 1 0.833438 0.500838 0.497340 1 W W43 1 0.916788 0.626509 0.503706 1 W W44 1 0.667004 -0.000121 0.500013 1 W W45 1 0.750250 0.125047 0.496873 1 W W46 1 0.833699 0.250320 0.494678 1 W W47 1 0.916717 0.375821 0.495138 1 W W48 1 0.833851 0.000069 0.500932 1 W W49 1 0.917308 0.124643 0.496861 1 S S50 1 0.164774 0.911359 0.395570 1 S S51 1 0.083334 0.544469 0.390092 1 S S52 1 0.162868 0.671577 0.392680 1 S S53 1 0.245249 0.791963 0.399242 1 S S54 1 0.331609 0.915051 0.393954 1 S S55 1 0.083333 0.292588 0.384313 1 S S56 1 0.166532 0.418940 0.385791 1 S S57 1 0.249431 0.544880 0.389170 1 S S58 1 0.332388 0.668420 0.392378 1 S S59 1 0.414793 0.791588 0.393294 1 S S60 1 0.499455 0.915791 0.390870 1 S S61 1 0.083333 0.039248 0.389493 1 S S62 1 0.166385 0.165927 0.385522 1 S S63 1 0.249692 0.292366 0.384156 1 S S64 1 0.332977 0.418312 0.384902 1 S S65 1 0.416337 0.543412 0.387350 1 S S66 1 0.499592 0.667677 0.389704 1 S S67 1 0.583333 0.791775 0.391163 1 S S68 1 0.667211 0.915791 0.390872 1 S S69 1 0.249063 0.039489 0.389012 1 S S70 1 0.332768 0.165891 0.385709 1 S S71 1 0.416389 0.292035 0.384101 1 S S72 1 0.499836 0.417843 0.384547 1 S S73 1 0.583334 0.543084 0.386554 1 S S74 1 0.667076 0.667678 0.389705 1 S S75 1 0.751872 0.791588 0.393296 1 S S76 1 0.835055 0.915050 0.393957 1 S S77 1 0.416040 0.040355 0.388660 1 S S78 1 0.499801 0.165987 0.385644 1 S S79 1 0.583334 0.291955 0.384045 1 S S80 1 0.666832 0.417843 0.384549 1 S S81 1 0.750331 0.543413 0.387352 1 S S82 1 0.834278 0.668421 0.392379 1 S S83 1 0.921411 0.791963 0.399240 1 S S84 1 0.001892 0.911358 0.395569 1 S S85 1 0.583333 0.040411 0.388541 1 S S86 1 0.666866 0.165987 0.385645 1 S S87 1 0.750278 0.292035 0.384103 1 S S88 1 0.833690 0.418312 0.384904 1 S S89 1 0.917236 0.544880 0.389169 1 S S90 1 0.003804 0.671581 0.392674 1 S S91 1 0.750625 0.040354 0.388660 1 S S92 1 0.833898 0.165890 0.385709 1 S S93 1 0.916974 0.292366 0.384156 1 S S94 1 0.000135 0.418940 0.385791 1 S S95 1 0.917602 0.039487 0.389012 1 S S96 1 0.000282 0.165927 0.385521 1 S S97 1 0.083332 0.791291 0.629915 1 S S98 1 0.165467 0.917263 0.616924 1 S S99 1 0.083334 0.539981 0.612000 1 S S100 1 0.166721 0.662825 0.620903 1 S S101 1 0.254612 0.793917 0.623745 1 S S102 1 0.334457 0.918307 0.614500 1 S S103 1 0.083333 0.292196 0.605380 1 S S104 1 0.166863 0.416603 0.606913 1 S S105 1 0.250897 0.541312 0.610492 1 S S106 1 0.334124 0.665520 0.614572 1 S S107 1 0.417868 0.791596 0.614299 1 S S108 1 0.500488 0.917446 0.612664 1 S S109 1 0.083333 0.042569 0.610088 1 S S110 1 0.166422 0.167555 0.606610 1 S S111 1 0.249811 0.292176 0.605190 1 S S112 1 0.333409 0.416642 0.606258 1 S S113 1 0.417035 0.540980 0.608807 1 S S114 1 0.500402 0.666134 0.611470 1 S S115 1 0.583332 0.791623 0.612607 1 S S116 1 0.666176 0.917446 0.612666 1 S S117 1 0.249377 0.042583 0.610365 1 S S118 1 0.332820 0.167487 0.606307 1 S S119 1 0.416446 0.292110 0.604880 1 S S120 1 0.499988 0.416526 0.605688 1 S S121 1 0.583333 0.541134 0.608302 1 S S122 1 0.666264 0.666134 0.611471 1 S S123 1 0.748797 0.791596 0.614303 1 S S124 1 0.832209 0.918306 0.614502 1 S S125 1 0.416595 0.042935 0.609824 1 S S126 1 0.499858 0.167586 0.606385 1 S S127 1 0.583333 0.292108 0.604838 1 S S128 1 0.666679 0.416526 0.605689 1 S S129 1 0.749633 0.540981 0.608809 1 S S130 1 0.832545 0.665519 0.614571 1 S S131 1 0.912056 0.793915 0.623745 1 S S132 1 0.001199 0.917263 0.616924 1 S S133 1 0.583332 0.042658 0.609263 1 S S134 1 0.666809 0.167586 0.606385 1 S S135 1 0.750220 0.292109 0.604882 1 S S136 1 0.833259 0.416642 0.606259 1 S S137 1 0.915774 0.541315 0.610491 1 S S138 1 0.999946 0.662829 0.620897 1 S S139 1 0.750070 0.042935 0.609825 1 S S140 1 0.833847 0.167486 0.606307 1 S S141 1 0.916856 0.292176 0.605191 1 S S142 1 0.999804 0.416604 0.606913 1 S S143 1 0.917289 0.042582 0.610365 1 S S144 1 0.000244 0.167555 0.606610 1