# generated using pymatgen data_SiW48S95 _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 SiW48S95 _chemical_formula_sum 'Si1 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 Si Si1 1 0.083335 0.794357 0.383418 1 W W2 1 0.000342 0.747763 0.501506 1 W W3 1 0.083332 0.877042 0.500014 1 W W4 1 -0.000181 0.499558 0.500153 1 W W5 1 0.083334 0.624998 0.500896 1 W W6 1 0.166324 0.747763 0.501505 1 W W7 1 0.249646 0.875614 0.499717 1 W W8 1 -0.000030 0.250039 0.500020 1 W W9 1 0.083333 0.374902 0.499995 1 W W10 1 0.166847 0.499558 0.500153 1 W W11 1 0.249862 0.624559 0.500324 1 W W12 1 0.333259 0.750093 0.499894 1 W W13 1 0.416689 0.874933 0.499719 1 W W14 1 -0.000205 0.000586 0.500408 1 W W15 1 0.083333 0.125269 0.500233 1 W W16 1 0.166697 0.250039 0.500020 1 W W17 1 0.250050 0.374884 0.499944 1 W W18 1 0.333474 0.499838 0.499943 1 W W19 1 0.416666 0.624889 0.499957 1 W W20 1 0.499923 0.750042 0.499793 1 W W21 1 0.583333 0.875033 0.499821 1 W W22 1 0.166872 0.000586 0.500407 1 W W23 1 0.250164 0.125234 0.500080 1 W W24 1 0.333428 0.250054 0.499968 1 W W25 1 0.416739 0.374927 0.499940 1 W W26 1 0.500010 0.499960 0.499976 1 W W27 1 0.583333 0.625029 0.499930 1 W W28 1 0.666744 0.750042 0.499793 1 W W29 1 0.749977 0.874933 0.499720 1 W W30 1 0.333524 0.000175 0.499946 1 W W31 1 0.416740 0.125051 0.499981 1 W W32 1 0.500028 0.250014 0.499980 1 W W33 1 0.583333 0.375012 0.499985 1 W W34 1 0.666656 0.499960 0.499976 1 W W35 1 0.750001 0.624889 0.499957 1 W W36 1 0.833408 0.750093 0.499895 1 W W37 1 0.917021 0.875614 0.499718 1 W W38 1 0.500027 0.000052 0.499892 1 W W39 1 0.583333 0.125064 0.499974 1 W W40 1 0.666638 0.250014 0.499980 1 W W41 1 0.749927 0.374927 0.499940 1 W W42 1 0.833193 0.499838 0.499942 1 W W43 1 0.916805 0.624559 0.500324 1 W W44 1 0.666640 0.000052 0.499892 1 W W45 1 0.749927 0.125051 0.499981 1 W W46 1 0.833238 0.250054 0.499968 1 W W47 1 0.916616 0.374884 0.499944 1 W W48 1 0.833142 0.000175 0.499946 1 W W49 1 0.916503 0.125235 0.500081 1 S S50 1 0.166965 0.917644 0.388703 1 S S51 1 0.083333 0.541551 0.389919 1 S S52 1 0.166094 0.665907 0.389213 1 S S53 1 0.248592 0.791426 0.390072 1 S S54 1 0.333336 0.916781 0.389139 1 S S55 1 0.083333 0.291633 0.389230 1 S S56 1 0.166675 0.416467 0.389167 1 S S57 1 0.250003 0.541341 0.389330 1 S S58 1 0.333177 0.666552 0.389423 1 S S59 1 0.416513 0.791635 0.388925 1 S S60 1 0.500021 0.916727 0.389081 1 S S61 1 0.083333 0.042082 0.389600 1 S S62 1 0.166701 0.166746 0.389338 1 S S63 1 0.250031 0.291605 0.389186 1 S S64 1 0.333410 0.416543 0.389173 1 S S65 1 0.416717 0.541600 0.389160 1 S S66 1 0.499950 0.666635 0.389204 1 S S67 1 0.583333 0.791679 0.389101 1 S S68 1 0.666646 0.916727 0.389081 1 S S69 1 0.250178 0.041952 0.389336 1 S S70 1 0.333437 0.166757 0.389223 1 S S71 1 0.416741 0.291646 0.389169 1 S S72 1 0.500026 0.416639 0.389200 1 S S73 1 0.583333 0.541662 0.389251 1 S S74 1 0.666717 0.666635 0.389203 1 S S75 1 0.750154 0.791635 0.388926 1 S S76 1 0.833331 0.916781 0.389140 1 S S77 1 0.416766 0.041760 0.389118 1 S S78 1 0.500022 0.166711 0.389209 1 S S79 1 0.583333 0.291686 0.389231 1 S S80 1 0.666641 0.416639 0.389200 1 S S81 1 0.749950 0.541601 0.389160 1 S S82 1 0.833490 0.666553 0.389422 1 S S83 1 0.918075 0.791427 0.390073 1 S S84 1 -0.000299 0.917645 0.388703 1 S S85 1 0.583333 0.041754 0.389180 1 S S86 1 0.666644 0.166711 0.389209 1 S S87 1 0.749926 0.291646 0.389169 1 S S88 1 0.833256 0.416543 0.389173 1 S S89 1 0.916664 0.541342 0.389330 1 S S90 1 0.000573 0.665909 0.389214 1 S S91 1 0.749901 0.041760 0.389118 1 S S92 1 0.833229 0.166757 0.389223 1 S S93 1 0.916635 0.291605 0.389186 1 S S94 1 -0.000009 0.416467 0.389167 1 S S95 1 0.916489 0.041953 0.389337 1 S S96 1 -0.000034 0.166746 0.389338 1 S S97 1 0.083334 0.792065 0.609450 1 S S98 1 0.167796 0.917315 0.611403 1 S S99 1 0.083333 0.541058 0.610883 1 S S100 1 0.166979 0.665332 0.612771 1 S S101 1 0.249893 0.791818 0.610766 1 S S102 1 0.333381 0.916640 0.610343 1 S S103 1 0.083333 0.291643 0.610767 1 S S104 1 0.166747 0.416358 0.610874 1 S S105 1 0.250225 0.541172 0.610912 1 S S106 1 0.333346 0.666700 0.610541 1 S S107 1 0.416581 0.791690 0.610574 1 S S108 1 0.499965 0.916642 0.610544 1 S S109 1 0.083333 0.042039 0.611094 1 S S110 1 0.166777 0.166824 0.610904 1 S S111 1 0.250066 0.291639 0.610751 1 S S112 1 0.333421 0.416533 0.610685 1 S S113 1 0.416729 0.541616 0.610757 1 S S114 1 0.499958 0.666705 0.610624 1 S S115 1 0.583333 0.791670 0.610519 1 S S116 1 0.666701 0.916642 0.610544 1 S S117 1 0.250403 0.042014 0.610903 1 S S118 1 0.333498 0.166806 0.610805 1 S S119 1 0.416737 0.291666 0.610763 1 S S120 1 0.500008 0.416635 0.610743 1 S S121 1 0.583333 0.541684 0.610692 1 S S122 1 0.666709 0.666705 0.610624 1 S S123 1 0.750085 0.791690 0.610575 1 S S124 1 0.833285 0.916640 0.610345 1 S S125 1 0.416805 0.041715 0.610762 1 S S126 1 0.500034 0.166704 0.610759 1 S S127 1 0.583333 0.291688 0.610748 1 S S128 1 0.666659 0.416635 0.610743 1 S S129 1 0.749938 0.541616 0.610756 1 S S130 1 0.833321 0.666700 0.610541 1 S S131 1 0.916773 0.791818 0.610767 1 S S132 1 -0.001130 0.917316 0.611404 1 S S133 1 0.583333 0.041695 0.610675 1 S S134 1 0.666632 0.166704 0.610759 1 S S135 1 0.749929 0.291666 0.610763 1 S S136 1 0.833245 0.416534 0.610685 1 S S137 1 0.916442 0.541172 0.610912 1 S S138 1 -0.000312 0.665332 0.612771 1 S S139 1 0.749861 0.041715 0.610762 1 S S140 1 0.833168 0.166806 0.610805 1 S S141 1 0.916600 0.291640 0.610751 1 S S142 1 -0.000080 0.416359 0.610874 1 S S143 1 0.916263 0.042015 0.610903 1 S S144 1 -0.000111 0.166825 0.610904 1