# 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 0.791662 0.386702 1 W W2 1 -0.001826 0.749091 0.500609 1 W W3 1 0.083333 0.876828 0.500594 1 W W4 1 -0.000034 0.499564 0.499962 1 W W5 1 0.083333 0.624366 0.499896 1 W W6 1 0.168492 0.749091 0.500609 1 W W7 1 0.250624 0.875332 0.499888 1 W W8 1 -0.000024 0.249845 0.499980 1 W W9 1 0.083333 0.374735 0.499961 1 W W10 1 0.166700 0.499564 0.499963 1 W W11 1 0.249913 0.624567 0.500353 1 W W12 1 0.333713 0.750316 0.500352 1 W W13 1 0.417040 0.875231 0.499956 1 W W14 1 -0.000478 0.000137 0.500347 1 W W15 1 0.083333 0.124910 0.500072 1 W W16 1 0.166691 0.249845 0.499980 1 W W17 1 0.250005 0.374801 0.499961 1 W W18 1 0.333322 0.499845 0.499958 1 W W19 1 0.416645 0.625054 0.500070 1 W W20 1 0.500091 0.750168 0.499931 1 W W21 1 0.583333 0.875197 0.499936 1 W W22 1 0.167144 0.000137 0.500347 1 W W23 1 0.250156 0.125024 0.499954 1 W W24 1 0.333387 0.249957 0.499962 1 W W25 1 0.416679 0.374944 0.499967 1 W W26 1 0.499976 0.500025 0.499981 1 W W27 1 0.583333 0.625101 0.499973 1 W W28 1 0.666576 0.750168 0.499931 1 W W29 1 0.749627 0.875231 0.499956 1 W W30 1 0.333704 0.000243 0.499957 1 W W31 1 0.416802 0.125085 0.499963 1 W W32 1 0.500023 0.250021 0.499984 1 W W33 1 0.583333 0.375015 0.499985 1 W W34 1 0.666691 0.500025 0.499981 1 W W35 1 0.750022 0.625054 0.500070 1 W W36 1 0.832954 0.750316 0.500352 1 W W37 1 0.916043 0.875332 0.499888 1 W W38 1 0.500126 0.000167 0.499959 1 W W39 1 0.583333 0.125100 0.499984 1 W W40 1 0.666644 0.250021 0.499984 1 W W41 1 0.749988 0.374944 0.499967 1 W W42 1 0.833344 0.499845 0.499958 1 W W43 1 0.916754 0.624567 0.500353 1 W W44 1 0.666541 0.000167 0.499959 1 W W45 1 0.749865 0.125085 0.499964 1 W W46 1 0.833280 0.249957 0.499962 1 W W47 1 0.916662 0.374801 0.499961 1 W W48 1 0.832963 0.000243 0.499957 1 W W49 1 0.916510 0.125024 0.499954 1 S S50 1 0.166907 0.916711 0.389184 1 S S51 1 0.083333 0.541185 0.389224 1 S S52 1 0.166593 0.666461 0.389200 1 S S53 1 0.250159 0.791839 0.389188 1 S S54 1 0.333777 0.916923 0.389200 1 S S55 1 0.083333 0.291460 0.389238 1 S S56 1 0.166668 0.416359 0.389146 1 S S57 1 0.249959 0.541469 0.389232 1 S S58 1 0.333169 0.666768 0.389697 1 S S59 1 0.416793 0.791840 0.389198 1 S S60 1 0.500166 0.916867 0.389099 1 S S61 1 0.083333 0.041472 0.389677 1 S S62 1 0.166652 0.166527 0.389264 1 S S63 1 0.250004 0.291520 0.389224 1 S S64 1 0.333322 0.416548 0.389226 1 S S65 1 0.416619 0.541728 0.389301 1 S S66 1 0.499948 0.666745 0.389282 1 S S67 1 0.583333 0.791820 0.389160 1 S S68 1 0.666500 0.916867 0.389099 1 S S69 1 0.250197 0.041713 0.389210 1 S S70 1 0.333429 0.166672 0.389201 1 S S71 1 0.416690 0.291641 0.389236 1 S S72 1 0.499994 0.416687 0.389272 1 S S73 1 0.583333 0.541730 0.389299 1 S S74 1 0.666719 0.666745 0.389282 1 S S75 1 0.749874 0.791840 0.389198 1 S S76 1 0.832890 0.916923 0.389200 1 S S77 1 0.416886 0.041826 0.389121 1 S S78 1 0.500053 0.166735 0.389213 1 S S79 1 0.583333 0.291691 0.389266 1 S S80 1 0.666673 0.416687 0.389272 1 S S81 1 0.750048 0.541728 0.389301 1 S S82 1 0.833498 0.666768 0.389697 1 S S83 1 0.916507 0.791839 0.389188 1 S S84 1 -0.000241 0.916712 0.389185 1 S S85 1 0.583333 0.041810 0.389177 1 S S86 1 0.666614 0.166735 0.389213 1 S S87 1 0.749977 0.291641 0.389236 1 S S88 1 0.833345 0.416548 0.389226 1 S S89 1 0.916708 0.541469 0.389232 1 S S90 1 0.000073 0.666461 0.389200 1 S S91 1 0.749781 0.041826 0.389121 1 S S92 1 0.833238 0.166672 0.389201 1 S S93 1 0.916663 0.291520 0.389224 1 S S94 1 -0.000002 0.416359 0.389146 1 S S95 1 0.916470 0.041713 0.389210 1 S S96 1 0.000014 0.166527 0.389264 1 S S97 1 0.083333 0.791669 0.608268 1 S S98 1 0.167972 0.917064 0.611322 1 S S99 1 0.083333 0.541197 0.610665 1 S S100 1 0.166424 0.665471 0.611328 1 S S101 1 0.251054 0.792461 0.611321 1 S S102 1 0.333769 0.916914 0.610680 1 S S103 1 0.083333 0.291469 0.610715 1 S S104 1 0.166668 0.416373 0.610746 1 S S105 1 0.249992 0.541261 0.610815 1 S S106 1 0.333274 0.666722 0.610738 1 S S107 1 0.417037 0.791913 0.610821 1 S S108 1 0.500167 0.916852 0.610777 1 S S109 1 0.083333 0.041567 0.610751 1 S S110 1 0.166707 0.166546 0.610718 1 S S111 1 0.250011 0.291528 0.610721 1 S S112 1 0.333331 0.416549 0.610685 1 S S113 1 0.416613 0.541680 0.610683 1 S S114 1 0.499996 0.666781 0.610670 1 S S115 1 0.583333 0.791809 0.610674 1 S S116 1 0.666499 0.916852 0.610777 1 S S117 1 0.250393 0.041842 0.610829 1 S S118 1 0.333421 0.166681 0.610711 1 S S119 1 0.416677 0.291646 0.610724 1 S S120 1 0.499985 0.416686 0.610693 1 S S121 1 0.583333 0.541736 0.610651 1 S S122 1 0.666671 0.666781 0.610670 1 S S123 1 0.749630 0.791913 0.610821 1 S S124 1 0.832898 0.916914 0.610680 1 S S125 1 0.416876 0.041816 0.610778 1 S S126 1 0.500039 0.166727 0.610763 1 S S127 1 0.583333 0.291691 0.610728 1 S S128 1 0.666682 0.416686 0.610693 1 S S129 1 0.750054 0.541680 0.610682 1 S S130 1 0.833393 0.666721 0.610738 1 S S131 1 0.915612 0.792461 0.611321 1 S S132 1 -0.001306 0.917064 0.611323 1 S S133 1 0.583333 0.041796 0.610775 1 S S134 1 0.666628 0.166727 0.610763 1 S S135 1 0.749989 0.291646 0.610724 1 S S136 1 0.833336 0.416549 0.610685 1 S S137 1 0.916675 0.541261 0.610815 1 S S138 1 0.000242 0.665471 0.611328 1 S S139 1 0.749791 0.041816 0.610778 1 S S140 1 0.833246 0.166681 0.610711 1 S S141 1 0.916655 0.291528 0.610721 1 S S142 1 -0.000001 0.416373 0.610745 1 S S143 1 0.916274 0.041843 0.610830 1 S S144 1 -0.000040 0.166546 0.610718 1