# generated using pymatgen data_PbW48S95 _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 PbW48S95 _chemical_formula_sum 'Pb1 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 Pb Pb1 1 0.083333 0.791748 0.314968 1 W W2 1 0.002809 0.751565 0.509769 1 W W3 1 0.083333 0.872165 0.509697 1 W W4 1 0.000031 0.501142 0.500649 1 W W5 1 0.083333 0.627347 0.504572 1 W W6 1 0.163858 0.751565 0.509769 1 W W7 1 0.248003 0.873951 0.504379 1 W W8 1 0.000114 0.250221 0.499090 1 W W9 1 0.083333 0.375787 0.499666 1 W W10 1 0.166636 0.501142 0.500649 1 W W11 1 0.249542 0.626186 0.500869 1 W W12 1 0.332251 0.749904 0.500669 1 W W13 1 0.416060 0.874377 0.500386 1 W W14 1 0.000731 -0.000883 0.500800 1 W W15 1 0.083333 0.124864 0.499213 1 W W16 1 0.166553 0.250221 0.499091 1 W W17 1 0.249835 0.375563 0.499399 1 W W18 1 0.333078 0.500724 0.499295 1 W W19 1 0.416524 0.625189 0.498952 1 W W20 1 0.499702 0.749788 0.498875 1 W W21 1 0.583333 0.874451 0.499454 1 W W22 1 0.165936 -0.000883 0.500800 1 W W23 1 0.249541 0.124539 0.499299 1 W W24 1 0.333043 0.249931 0.499225 1 W W25 1 0.416481 0.375235 0.499155 1 W W26 1 0.499923 0.500228 0.498707 1 W W27 1 0.583333 0.625129 0.498392 1 W W28 1 0.666965 0.749788 0.498875 1 W W29 1 0.750607 0.874377 0.500386 1 W W30 1 0.332567 -0.000634 0.500550 1 W W31 1 0.416307 0.124477 0.499635 1 W W32 1 0.499854 0.249736 0.499451 1 W W33 1 0.583333 0.375038 0.499100 1 W W34 1 0.666744 0.500228 0.498707 1 W W35 1 0.750143 0.625189 0.498952 1 W W36 1 0.834415 0.749904 0.500669 1 W W37 1 0.918664 0.873951 0.504379 1 W W38 1 0.499674 -0.000719 0.500018 1 W W39 1 0.583333 0.124371 0.499803 1 W W40 1 0.666813 0.249736 0.499451 1 W W41 1 0.750186 0.375235 0.499155 1 W W42 1 0.833589 0.500724 0.499295 1 W W43 1 0.917125 0.626186 0.500869 1 W W44 1 0.666992 -0.000719 0.500018 1 W W45 1 0.750360 0.124477 0.499635 1 W W46 1 0.833623 0.249931 0.499225 1 W W47 1 0.916832 0.375563 0.499399 1 W W48 1 0.834100 -0.000634 0.500550 1 W W49 1 0.917126 0.124539 0.499299 1 S S50 1 0.164477 0.912578 0.393656 1 S S51 1 0.083333 0.544265 0.391590 1 S S52 1 0.163699 0.670548 0.393761 1 S S53 1 0.244916 0.792075 0.393663 1 S S54 1 0.331217 0.915395 0.391361 1 S S55 1 0.083333 0.292356 0.388758 1 S S56 1 0.166476 0.417978 0.389355 1 S S57 1 0.249222 0.543066 0.389537 1 S S58 1 0.332481 0.667169 0.389350 1 S S59 1 0.415360 0.791550 0.389188 1 S S60 1 0.499356 0.916016 0.389308 1 S S61 1 0.083333 0.040842 0.389520 1 S S62 1 0.166580 0.166543 0.388535 1 S S63 1 0.249857 0.292054 0.388744 1 S S64 1 0.333028 0.417245 0.388790 1 S S65 1 0.416284 0.541980 0.388221 1 S S66 1 0.499682 0.666781 0.387847 1 S S67 1 0.583333 0.791498 0.388280 1 S S68 1 0.667311 0.916016 0.389308 1 S S69 1 0.249263 0.040435 0.389501 1 S S70 1 0.333049 0.166203 0.388925 1 S S71 1 0.416519 0.291581 0.388954 1 S S72 1 0.499883 0.416693 0.388528 1 S S73 1 0.583333 0.541770 0.387929 1 S S74 1 0.666985 0.666781 0.387847 1 S S75 1 0.751307 0.791550 0.389188 1 S S76 1 0.835449 0.915395 0.391361 1 S S77 1 0.416018 0.040713 0.389549 1 S S78 1 0.499880 0.166028 0.389307 1 S S79 1 0.583333 0.291358 0.389053 1 S S80 1 0.666784 0.416693 0.388528 1 S S81 1 0.750383 0.541980 0.388220 1 S S82 1 0.834185 0.667169 0.389350 1 S S83 1 0.921751 0.792075 0.393663 1 S S84 1 0.002189 0.912578 0.393656 1 S S85 1 0.583333 0.040803 0.389541 1 S S86 1 0.666786 0.166029 0.389307 1 S S87 1 0.750148 0.291581 0.388954 1 S S88 1 0.833638 0.417245 0.388790 1 S S89 1 0.917445 0.543066 0.389537 1 S S90 1 0.002967 0.670548 0.393761 1 S S91 1 0.750649 0.040713 0.389549 1 S S92 1 0.833618 0.166203 0.388925 1 S S93 1 0.916810 0.292054 0.388744 1 S S94 1 0.000190 0.417978 0.389355 1 S S95 1 0.917403 0.040435 0.389501 1 S S96 1 0.000086 0.166543 0.388535 1 S S97 1 0.083333 0.791762 0.623118 1 S S98 1 0.165881 0.917401 0.616092 1 S S99 1 0.083333 0.542019 0.612286 1 S S100 1 0.167896 0.667135 0.616227 1 S S101 1 0.250497 0.790686 0.616070 1 S S102 1 0.333470 0.916432 0.612053 1 S S103 1 0.083333 0.292015 0.609702 1 S S104 1 0.166734 0.417227 0.610440 1 S S105 1 0.250393 0.542446 0.610992 1 S S106 1 0.333767 0.666652 0.610915 1 S S107 1 0.416648 0.790948 0.610645 1 S S108 1 0.500002 0.915891 0.610559 1 S S109 1 0.083333 0.041910 0.610952 1 S S110 1 0.166497 0.166729 0.609742 1 S S111 1 0.249816 0.291924 0.609674 1 S S112 1 0.333272 0.417201 0.609760 1 S S113 1 0.416783 0.541988 0.609670 1 S S114 1 0.500088 0.666568 0.609452 1 S S115 1 0.583333 0.791053 0.609681 1 S S116 1 0.666664 0.915891 0.610559 1 S S117 1 0.249323 0.041553 0.610839 1 S S118 1 0.332866 0.166427 0.609773 1 S S119 1 0.416414 0.291719 0.609627 1 S S120 1 0.499958 0.416949 0.609425 1 S S121 1 0.583333 0.541926 0.609154 1 S S122 1 0.666579 0.666568 0.609452 1 S S123 1 0.750019 0.790948 0.610645 1 S S124 1 0.833197 0.916432 0.612053 1 S S125 1 0.416339 0.041214 0.610576 1 S S126 1 0.499780 0.166264 0.609986 1 S S127 1 0.583333 0.291601 0.609655 1 S S128 1 0.666709 0.416950 0.609425 1 S S129 1 0.749883 0.541988 0.609670 1 S S130 1 0.832899 0.666652 0.610915 1 S S131 1 0.916169 0.790686 0.616070 1 S S132 1 0.000786 0.917401 0.616092 1 S S133 1 0.583333 0.040945 0.610389 1 S S134 1 0.666887 0.166264 0.609986 1 S S135 1 0.750252 0.291719 0.609627 1 S S136 1 0.833395 0.417201 0.609760 1 S S137 1 0.916273 0.542446 0.610992 1 S S138 1 -0.001229 0.667135 0.616227 1 S S139 1 0.750327 0.041214 0.610576 1 S S140 1 0.833800 0.166427 0.609773 1 S S141 1 0.916851 0.291924 0.609674 1 S S142 1 -0.000067 0.417226 0.610440 1 S S143 1 0.917343 0.041553 0.610839 1 S S144 1 0.000170 0.166729 0.609742 1