# 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 0.791652 0.373136 1 W W2 1 0.000810 0.750416 0.501529 1 W W3 1 0.083333 0.874162 0.501517 1 W W4 1 0.000164 0.499581 0.500060 1 W W5 1 0.083333 0.624712 0.500485 1 W W6 1 0.165857 0.750416 0.501529 1 W W7 1 0.250226 0.875141 0.500465 1 W W8 1 -0.000016 0.249510 0.499852 1 W W9 1 0.083333 0.374487 0.499826 1 W W10 1 0.166503 0.499581 0.500060 1 W W11 1 0.249613 0.624858 0.500681 1 W W12 1 0.333273 0.750434 0.500654 1 W W13 1 0.416825 0.875392 0.500004 1 W W14 1 -0.000327 -0.000295 0.500680 1 W W15 1 0.083333 0.124474 0.500118 1 W W16 1 0.166683 0.249510 0.499851 1 W W17 1 0.249921 0.374680 0.499833 1 W W18 1 0.333033 0.499973 0.499934 1 W W19 1 0.416388 0.625284 0.500071 1 W W20 1 0.499929 0.750439 0.499824 1 W W21 1 0.583333 0.875383 0.499754 1 W W22 1 0.166994 -0.000295 0.500680 1 W W23 1 0.250157 0.124653 0.499928 1 W W24 1 0.333355 0.249811 0.499859 1 W W25 1 0.416579 0.375012 0.499876 1 W W26 1 0.499876 0.500204 0.499867 1 W W27 1 0.583333 0.625348 0.499801 1 W W28 1 0.666738 0.750439 0.499825 1 W W29 1 0.749842 0.875392 0.500004 1 W W30 1 0.333667 0.000051 0.500042 1 W W31 1 0.416792 0.125052 0.499873 1 W W32 1 0.500015 0.250101 0.499927 1 W W33 1 0.583333 0.375146 0.499920 1 W W34 1 0.666791 0.500204 0.499867 1 W W35 1 0.750279 0.625284 0.500071 1 W W36 1 0.833393 0.750434 0.500655 1 W W37 1 0.916440 0.875140 0.500466 1 W W38 1 0.500125 0.000284 0.499806 1 W W39 1 0.583333 0.125204 0.499879 1 W W40 1 0.666652 0.250101 0.499927 1 W W41 1 0.750088 0.375012 0.499876 1 W W42 1 0.833634 0.499973 0.499934 1 W W43 1 0.917053 0.624858 0.500681 1 W W44 1 0.666542 0.000284 0.499806 1 W W45 1 0.749874 0.125052 0.499873 1 W W46 1 0.833312 0.249811 0.499859 1 W W47 1 0.916746 0.374680 0.499833 1 W W48 1 0.833000 0.000051 0.500042 1 W W49 1 0.916509 0.124653 0.499928 1 S S50 1 0.165769 0.915437 0.389998 1 S S51 1 0.083333 0.541673 0.389389 1 S S52 1 0.165906 0.667909 0.390042 1 S S53 1 0.248365 0.791626 0.389998 1 S S54 1 0.333185 0.916667 0.389320 1 S S55 1 0.083333 0.291144 0.389152 1 S S56 1 0.166579 0.416362 0.389147 1 S S57 1 0.249525 0.541844 0.389376 1 S S58 1 0.332583 0.667094 0.389962 1 S S59 1 0.416215 0.792006 0.389312 1 S S60 1 0.499999 0.916954 0.389043 1 S S61 1 0.083333 0.040781 0.389932 1 S S62 1 0.166626 0.166069 0.389251 1 S S63 1 0.249951 0.291330 0.389149 1 S S64 1 0.333167 0.416659 0.389204 1 S S65 1 0.416349 0.541940 0.389335 1 S S66 1 0.499740 0.666982 0.389266 1 S S67 1 0.583333 0.791979 0.389087 1 S S68 1 0.666668 0.916954 0.389043 1 S S69 1 0.249973 0.041139 0.389306 1 S S70 1 0.333329 0.166458 0.389151 1 S S71 1 0.416627 0.291660 0.389204 1 S S72 1 0.499927 0.416826 0.389251 1 S S73 1 0.583333 0.541924 0.389257 1 S S74 1 0.666926 0.666982 0.389266 1 S S75 1 0.750452 0.792006 0.389312 1 S S76 1 0.833481 0.916667 0.389320 1 S S77 1 0.416738 0.041758 0.389083 1 S S78 1 0.500019 0.166809 0.389152 1 S S79 1 0.583333 0.291814 0.389235 1 S S80 1 0.666740 0.416826 0.389251 1 S S81 1 0.750317 0.541940 0.389335 1 S S82 1 0.834084 0.667094 0.389962 1 S S83 1 0.918302 0.791626 0.389998 1 S S84 1 0.000897 0.915437 0.389998 1 S S85 1 0.583333 0.041935 0.389034 1 S S86 1 0.666647 0.166809 0.389152 1 S S87 1 0.750040 0.291660 0.389204 1 S S88 1 0.833500 0.416659 0.389204 1 S S89 1 0.917142 0.541844 0.389376 1 S S90 1 0.000761 0.667909 0.390042 1 S S91 1 0.749929 0.041758 0.389083 1 S S92 1 0.833337 0.166458 0.389151 1 S S93 1 0.916715 0.291330 0.389149 1 S S94 1 0.000088 0.416362 0.389147 1 S S95 1 0.916694 0.041139 0.389306 1 S S96 1 0.000040 0.166069 0.389251 1 S S97 1 0.083333 0.791655 0.612505 1 S S98 1 0.167460 0.916616 0.611613 1 S S99 1 0.083333 0.541244 0.610965 1 S S100 1 0.166257 0.666057 0.611586 1 S S101 1 0.250399 0.792297 0.611596 1 S S102 1 0.333636 0.916870 0.610989 1 S S103 1 0.083333 0.291151 0.610531 1 S S104 1 0.166575 0.416208 0.610623 1 S S105 1 0.249721 0.541357 0.610894 1 S S106 1 0.333090 0.666860 0.610902 1 S S107 1 0.416839 0.792105 0.610835 1 S S108 1 0.500147 0.917000 0.610621 1 S S109 1 0.083333 0.041260 0.610977 1 S S110 1 0.166733 0.166206 0.610633 1 S S111 1 0.249951 0.291342 0.610536 1 S S112 1 0.333173 0.416589 0.610533 1 S S113 1 0.416424 0.541833 0.610531 1 S S114 1 0.499908 0.667017 0.610464 1 S S115 1 0.583333 0.792005 0.610472 1 S S116 1 0.666520 0.917000 0.610621 1 S S117 1 0.250382 0.041531 0.610946 1 S S118 1 0.333372 0.166516 0.610606 1 S S119 1 0.416596 0.291672 0.610581 1 S S120 1 0.499913 0.416838 0.610529 1 S S121 1 0.583333 0.541951 0.610417 1 S S122 1 0.666759 0.667017 0.610464 1 S S123 1 0.749828 0.792105 0.610835 1 S S124 1 0.833031 0.916870 0.610989 1 S S125 1 0.416883 0.041801 0.610697 1 S S126 1 0.500015 0.166788 0.610647 1 S S127 1 0.583333 0.291818 0.610637 1 S S128 1 0.666754 0.416838 0.610529 1 S S129 1 0.750242 0.541833 0.610531 1 S S130 1 0.833577 0.666860 0.610901 1 S S131 1 0.916268 0.792297 0.611597 1 S S132 1 -0.000793 0.916616 0.611613 1 S S133 1 0.583333 0.041904 0.610619 1 S S134 1 0.666651 0.166788 0.610647 1 S S135 1 0.750071 0.291672 0.610581 1 S S136 1 0.833493 0.416589 0.610533 1 S S137 1 0.916946 0.541357 0.610894 1 S S138 1 0.000410 0.666057 0.611586 1 S S139 1 0.749783 0.041801 0.610697 1 S S140 1 0.833295 0.166515 0.610606 1 S S141 1 0.916715 0.291342 0.610536 1 S S142 1 0.000092 0.416208 0.610623 1 S S143 1 0.916285 0.041531 0.610946 1 S S144 1 -0.000066 0.166206 0.610633 1