# 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 0.083334 0.791846 0.381752 1 W W2 1 -0.000677 0.749498 0.501178 1 W W3 1 0.083333 0.875814 0.501057 1 W W4 1 -0.000156 0.499801 0.499911 1 W W5 1 0.083333 0.625267 0.500109 1 W W6 1 0.167344 0.749498 0.501178 1 W W7 1 0.249736 0.874923 0.500075 1 W W8 1 -0.000009 0.250064 0.500008 1 W W9 1 0.083333 0.375039 0.499986 1 W W10 1 0.166823 0.499801 0.499911 1 W W11 1 0.250161 0.624759 0.500047 1 W W12 1 0.333659 0.749982 0.500055 1 W W13 1 0.416956 0.874978 0.499899 1 W W14 1 -0.000160 0.000262 0.500061 1 W W15 1 0.083333 0.125252 0.500061 1 W W16 1 0.166676 0.250064 0.500008 1 W W17 1 0.249974 0.375001 0.500000 1 W W18 1 0.333442 0.499881 0.499950 1 W W19 1 0.416892 0.624862 0.500060 1 W W20 1 0.500103 0.749973 0.499938 1 W W21 1 0.583333 0.875036 0.500001 1 W W22 1 0.166826 0.000262 0.500061 1 W W23 1 0.250059 0.125153 0.499955 1 W W24 1 0.333368 0.250069 0.499986 1 W W25 1 0.416712 0.374952 0.499991 1 W W26 1 0.500018 0.499958 0.500003 1 W W27 1 0.583333 0.624934 0.500001 1 W W28 1 0.666564 0.749973 0.499938 1 W W29 1 0.749710 0.874978 0.499899 1 W W30 1 0.333465 0.000219 0.499913 1 W W31 1 0.416707 0.125000 0.500004 1 W W32 1 0.499985 0.249999 0.500000 1 W W33 1 0.583333 0.374991 0.500003 1 W W34 1 0.666648 0.499958 0.500002 1 W W35 1 0.749775 0.624862 0.500060 1 W W36 1 0.833007 0.749982 0.500056 1 W W37 1 0.916932 0.874923 0.500075 1 W W38 1 0.499987 -0.000006 0.499992 1 W W39 1 0.583333 0.125014 0.500010 1 W W40 1 0.666682 0.249999 0.500000 1 W W41 1 0.749955 0.374952 0.499991 1 W W42 1 0.833225 0.499881 0.499950 1 W W43 1 0.916506 0.624759 0.500047 1 W W44 1 0.666679 -0.000005 0.499992 1 W W45 1 0.749960 0.125000 0.500004 1 W W46 1 0.833299 0.250069 0.499986 1 W W47 1 0.916692 0.375001 0.500000 1 W W48 1 0.833202 0.000219 0.499913 1 W W49 1 0.916607 0.125153 0.499955 1 S S50 1 0.166745 0.916735 0.389282 1 S S51 1 0.083333 0.541767 0.389397 1 S S52 1 0.166637 0.666580 0.389308 1 S S53 1 0.249992 0.791687 0.389393 1 S S54 1 0.333257 0.916622 0.389381 1 S S55 1 0.083333 0.291717 0.389221 1 S S56 1 0.166640 0.416551 0.389088 1 S S57 1 0.250097 0.541448 0.389121 1 S S58 1 0.333605 0.666520 0.389306 1 S S59 1 0.416905 0.791701 0.389100 1 S S60 1 0.500107 0.916755 0.389091 1 S S61 1 0.083333 0.041946 0.389304 1 S S62 1 0.166676 0.166780 0.389190 1 S S63 1 0.250013 0.291683 0.389203 1 S S64 1 0.333373 0.416574 0.389189 1 S S65 1 0.416749 0.541593 0.389174 1 S S66 1 0.500081 0.666608 0.389188 1 S S67 1 0.583333 0.791684 0.389158 1 S S68 1 0.666559 0.916755 0.389091 1 S S69 1 0.250170 0.041855 0.389130 1 S S70 1 0.333407 0.166746 0.389197 1 S S71 1 0.416687 0.291667 0.389164 1 S S72 1 0.500016 0.416640 0.389197 1 S S73 1 0.583333 0.541616 0.389206 1 S S74 1 0.666586 0.666608 0.389187 1 S S75 1 0.749762 0.791701 0.389101 1 S S76 1 0.833410 0.916622 0.389382 1 S S77 1 0.416804 0.041720 0.389103 1 S S78 1 0.500015 0.166675 0.389211 1 S S79 1 0.583333 0.291655 0.389225 1 S S80 1 0.666651 0.416640 0.389197 1 S S81 1 0.749917 0.541593 0.389174 1 S S82 1 0.833062 0.666521 0.389306 1 S S83 1 0.916675 0.791687 0.389393 1 S S84 1 -0.000079 0.916735 0.389282 1 S S85 1 0.583333 0.041655 0.389245 1 S S86 1 0.666652 0.166675 0.389211 1 S S87 1 0.749979 0.291667 0.389164 1 S S88 1 0.833294 0.416574 0.389189 1 S S89 1 0.916570 0.541448 0.389121 1 S S90 1 0.000030 0.666581 0.389309 1 S S91 1 0.749863 0.041720 0.389103 1 S S92 1 0.833260 0.166746 0.389197 1 S S93 1 0.916653 0.291683 0.389203 1 S S94 1 0.000026 0.416551 0.389088 1 S S95 1 0.916497 0.041855 0.389130 1 S S96 1 -0.000009 0.166780 0.389190 1 S S97 1 0.083333 0.791677 0.610285 1 S S98 1 0.167267 0.917197 0.611630 1 S S99 1 0.083333 0.541577 0.610411 1 S S100 1 0.166933 0.665936 0.611691 1 S S101 1 0.250787 0.791811 0.611587 1 S S102 1 0.333429 0.916699 0.610406 1 S S103 1 0.083333 0.291710 0.610805 1 S S104 1 0.166681 0.416614 0.610876 1 S S105 1 0.250117 0.541376 0.610785 1 S S106 1 0.333558 0.666545 0.610681 1 S S107 1 0.416980 0.791725 0.610795 1 S S108 1 0.500061 0.916698 0.610880 1 S S109 1 0.083333 0.041897 0.610684 1 S S110 1 0.166705 0.166778 0.610865 1 S S111 1 0.250015 0.291686 0.610815 1 S S112 1 0.333379 0.416591 0.610787 1 S S113 1 0.416734 0.541575 0.610873 1 S S114 1 0.500087 0.666631 0.610856 1 S S115 1 0.583333 0.791660 0.610796 1 S S116 1 0.666605 0.916698 0.610880 1 S S117 1 0.250239 0.041902 0.610785 1 S S118 1 0.333386 0.166747 0.610780 1 S S119 1 0.416687 0.291667 0.610831 1 S S120 1 0.500015 0.416635 0.610807 1 S S121 1 0.583333 0.541610 0.610829 1 S S122 1 0.666580 0.666631 0.610856 1 S S123 1 0.749686 0.791725 0.610795 1 S S124 1 0.833237 0.916699 0.610406 1 S S125 1 0.416720 0.041714 0.610870 1 S S126 1 0.500024 0.166676 0.610809 1 S S127 1 0.583333 0.291654 0.610780 1 S S128 1 0.666651 0.416635 0.610807 1 S S129 1 0.749933 0.541575 0.610873 1 S S130 1 0.833109 0.666544 0.610681 1 S S131 1 0.915880 0.791811 0.611588 1 S S132 1 -0.000600 0.917197 0.611630 1 S S133 1 0.583333 0.041669 0.610773 1 S S134 1 0.666643 0.166676 0.610809 1 S S135 1 0.749980 0.291667 0.610831 1 S S136 1 0.833288 0.416591 0.610787 1 S S137 1 0.916549 0.541376 0.610785 1 S S138 1 -0.000266 0.665936 0.611691 1 S S139 1 0.749947 0.041714 0.610870 1 S S140 1 0.833281 0.166747 0.610780 1 S S141 1 0.916652 0.291686 0.610815 1 S S142 1 -0.000014 0.416614 0.610875 1 S S143 1 0.916428 0.041902 0.610785 1 S S144 1 -0.000038 0.166778 0.610865 1