# 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 0.083333 0.791944 0.381231 1 W W2 1 -0.000492 0.749545 0.501318 1 W W3 1 0.083333 0.875734 0.501191 1 W W4 1 -0.000179 0.499856 0.499916 1 W W5 1 0.083333 0.625383 0.500247 1 W W6 1 0.167159 0.749545 0.501318 1 W W7 1 0.249580 0.874882 0.500146 1 W W8 1 -0.000011 0.250145 0.500026 1 W W9 1 0.083333 0.375145 0.499960 1 W W10 1 0.166846 0.499856 0.499916 1 W W11 1 0.250165 0.624799 0.500021 1 W W12 1 0.333573 0.749921 0.500015 1 W W13 1 0.416902 0.874943 0.499878 1 W W14 1 -0.000094 0.000296 0.500043 1 W W15 1 0.083333 0.125368 0.500077 1 W W16 1 0.166678 0.250145 0.500026 1 W W17 1 0.249983 0.375076 0.499976 1 W W18 1 0.333469 0.499867 0.499919 1 W W19 1 0.416932 0.624786 0.500058 1 W W20 1 0.500063 0.749933 0.499909 1 W W21 1 0.583333 0.875014 0.499929 1 W W22 1 0.166761 0.000296 0.500043 1 W W23 1 0.250055 0.125191 0.499946 1 W W24 1 0.333379 0.250094 0.499985 1 W W25 1 0.416732 0.374914 0.499992 1 W W26 1 0.500027 0.499880 0.500035 1 W W27 1 0.583333 0.624843 0.500032 1 W W28 1 0.666604 0.749933 0.499910 1 W W29 1 0.749765 0.874943 0.499878 1 W W30 1 0.333405 0.000228 0.499907 1 W W31 1 0.416680 0.124980 0.499983 1 W W32 1 0.499983 0.249974 0.500009 1 W W33 1 0.583333 0.374907 0.500031 1 W W34 1 0.666640 0.499880 0.500035 1 W W35 1 0.749735 0.624786 0.500058 1 W W36 1 0.833094 0.749922 0.500015 1 W W37 1 0.917087 0.874882 0.500146 1 W W38 1 0.499942 -0.000022 0.499937 1 W W39 1 0.583333 0.125010 0.500006 1 W W40 1 0.666684 0.249974 0.500009 1 W W41 1 0.749935 0.374914 0.499992 1 W W42 1 0.833198 0.499867 0.499919 1 W W43 1 0.916502 0.624800 0.500021 1 W W44 1 0.666724 -0.000022 0.499937 1 W W45 1 0.749986 0.124980 0.499983 1 W W46 1 0.833287 0.250094 0.499985 1 W W47 1 0.916684 0.375076 0.499976 1 W W48 1 0.833262 0.000228 0.499907 1 W W49 1 0.916612 0.125191 0.499946 1 S S50 1 0.166687 0.916761 0.389336 1 S S51 1 0.083333 0.541911 0.389465 1 S S52 1 0.166603 0.666610 0.389394 1 S S53 1 0.249870 0.791661 0.389463 1 S S54 1 0.333100 0.916566 0.389412 1 S S55 1 0.083333 0.291805 0.389213 1 S S56 1 0.166642 0.416641 0.389039 1 S S57 1 0.250111 0.541476 0.389115 1 S S58 1 0.333628 0.666467 0.389271 1 S S59 1 0.416824 0.791662 0.389084 1 S S60 1 0.500041 0.916738 0.389032 1 S S61 1 0.083333 0.042059 0.389295 1 S S62 1 0.166681 0.166861 0.389198 1 S S63 1 0.250039 0.291737 0.389194 1 S S64 1 0.333418 0.416580 0.389143 1 S S65 1 0.416794 0.541525 0.389142 1 S S66 1 0.500090 0.666542 0.389176 1 S S67 1 0.583333 0.791621 0.389114 1 S S68 1 0.666625 0.916738 0.389032 1 S S69 1 0.250127 0.041879 0.389129 1 S S70 1 0.333397 0.166767 0.389173 1 S S71 1 0.416705 0.291645 0.389133 1 S S72 1 0.500044 0.416563 0.389181 1 S S73 1 0.583333 0.541521 0.389209 1 S S74 1 0.666576 0.666542 0.389176 1 S S75 1 0.749843 0.791662 0.389084 1 S S76 1 0.833567 0.916565 0.389412 1 S S77 1 0.416738 0.041706 0.389055 1 S S78 1 0.500013 0.166665 0.389196 1 S S79 1 0.583333 0.291597 0.389201 1 S S80 1 0.666623 0.416563 0.389181 1 S S81 1 0.749873 0.541525 0.389142 1 S S82 1 0.833039 0.666467 0.389271 1 S S83 1 0.916797 0.791661 0.389463 1 S S84 1 -0.000020 0.916761 0.389336 1 S S85 1 0.583333 0.041652 0.389216 1 S S86 1 0.666654 0.166665 0.389196 1 S S87 1 0.749962 0.291645 0.389133 1 S S88 1 0.833249 0.416580 0.389143 1 S S89 1 0.916555 0.541477 0.389115 1 S S90 1 0.000063 0.666610 0.389393 1 S S91 1 0.749928 0.041706 0.389055 1 S S92 1 0.833270 0.166767 0.389173 1 S S93 1 0.916627 0.291737 0.389194 1 S S94 1 0.000025 0.416641 0.389039 1 S S95 1 0.916539 0.041879 0.389129 1 S S96 1 -0.000015 0.166861 0.389197 1 S S97 1 0.083333 0.791711 0.610598 1 S S98 1 0.167174 0.917263 0.611734 1 S S99 1 0.083333 0.541627 0.610452 1 S S100 1 0.167008 0.665981 0.611831 1 S S101 1 0.250714 0.791735 0.611648 1 S S102 1 0.333340 0.916672 0.610394 1 S S103 1 0.083333 0.291823 0.610796 1 S S104 1 0.166693 0.416687 0.610869 1 S S105 1 0.250155 0.541401 0.610768 1 S S106 1 0.333595 0.666499 0.610663 1 S S107 1 0.416898 0.791687 0.610758 1 S S108 1 0.500035 0.916673 0.610814 1 S S109 1 0.083333 0.041997 0.610686 1 S S110 1 0.166723 0.166859 0.610888 1 S S111 1 0.250048 0.291761 0.610799 1 S S112 1 0.333408 0.416598 0.610771 1 S S113 1 0.416757 0.541512 0.610896 1 S S114 1 0.500083 0.666587 0.610857 1 S S115 1 0.583333 0.791633 0.610725 1 S S116 1 0.666632 0.916673 0.610814 1 S S117 1 0.250202 0.041926 0.610774 1 S S118 1 0.333387 0.166761 0.610771 1 S S119 1 0.416699 0.291650 0.610849 1 S S120 1 0.500032 0.416548 0.610835 1 S S121 1 0.583333 0.541517 0.610878 1 S S122 1 0.666583 0.666587 0.610857 1 S S123 1 0.749768 0.791687 0.610758 1 S S124 1 0.833327 0.916672 0.610394 1 S S125 1 0.416683 0.041698 0.610853 1 S S126 1 0.500013 0.166655 0.610805 1 S S127 1 0.583333 0.291587 0.610814 1 S S128 1 0.666635 0.416548 0.610835 1 S S129 1 0.749910 0.541513 0.610896 1 S S130 1 0.833072 0.666499 0.610663 1 S S131 1 0.915953 0.791735 0.611649 1 S S132 1 -0.000508 0.917263 0.611734 1 S S133 1 0.583333 0.041637 0.610709 1 S S134 1 0.666654 0.166655 0.610805 1 S S135 1 0.749968 0.291650 0.610849 1 S S136 1 0.833260 0.416598 0.610770 1 S S137 1 0.916511 0.541401 0.610768 1 S S138 1 -0.000341 0.665981 0.611830 1 S S139 1 0.749984 0.041698 0.610853 1 S S140 1 0.833280 0.166761 0.610771 1 S S141 1 0.916619 0.291761 0.610799 1 S S142 1 -0.000026 0.416687 0.610869 1 S S143 1 0.916464 0.041926 0.610774 1 S S144 1 -0.000057 0.166859 0.610888 1