# generated using pymatgen data_PW47S96 _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 PW47S96 _chemical_formula_sum 'P1 W47 S96' _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 P P1 1 -0.000000 0.749803 0.500000 1 W W2 1 0.084548 0.876665 0.500000 1 W W3 1 -0.000000 0.499208 0.500000 1 W W4 1 0.084424 0.623246 0.500000 1 W W5 1 0.168933 0.750086 0.500000 1 W W6 1 0.250782 0.875405 0.500000 1 W W7 1 -0.000000 0.249406 0.500000 1 W W8 1 0.083330 0.374347 0.500000 1 W W9 1 0.165914 0.499362 0.500000 1 W W10 1 0.249631 0.625298 0.500001 1 W W11 1 0.333635 0.750877 0.500001 1 W W12 1 0.417055 0.875407 0.500000 1 W W13 1 -0.000000 -0.000512 0.500000 1 W W14 1 0.083430 0.124643 0.500000 1 W W15 1 0.166651 0.249524 0.500000 1 W W16 1 0.249913 0.374902 0.500000 1 W W17 1 0.333221 0.500146 0.500001 1 W W18 1 0.416645 0.625347 0.500001 1 W W19 1 0.500000 0.750366 0.499999 1 W W20 1 0.582945 0.875407 0.499999 1 W W21 1 0.167689 -0.000292 0.500000 1 W W22 1 0.250091 0.124891 0.500000 1 W W23 1 0.333334 0.250026 0.500000 1 W W24 1 0.416432 0.375186 0.500000 1 W W25 1 0.500000 0.500423 0.500000 1 W W26 1 0.583355 0.625347 0.499999 1 W W27 1 0.666365 0.750877 0.499999 1 W W28 1 0.749218 0.875405 0.500000 1 W W29 1 0.333743 0.000246 0.500000 1 W W30 1 0.416945 0.125160 0.500000 1 W W31 1 0.500000 0.250016 0.500000 1 W W32 1 0.583568 0.375186 0.500000 1 W W33 1 0.666779 0.500146 0.499999 1 W W34 1 0.750369 0.625298 0.499999 1 W W35 1 0.831067 0.750086 0.499999 1 W W36 1 0.915452 0.876665 0.500000 1 W W37 1 0.500000 0.000179 0.500000 1 W W38 1 0.583055 0.125161 0.500000 1 W W39 1 0.666666 0.250026 0.500000 1 W W40 1 0.750087 0.374902 0.500000 1 W W41 1 0.834086 0.499362 0.499999 1 W W42 1 0.915576 0.623246 0.500000 1 W W43 1 0.666257 0.000246 0.500000 1 W W44 1 0.749909 0.124891 0.500000 1 W W45 1 0.833349 0.249524 0.500000 1 W W46 1 0.916670 0.374347 0.500000 1 W W47 1 0.832311 -0.000292 0.500000 1 W W48 1 0.916570 0.124643 0.500000 1 S S49 1 0.084253 0.792146 0.390126 1 S S50 1 0.167716 0.916820 0.388639 1 S S51 1 0.082991 0.540782 0.388630 1 S S52 1 0.166330 0.666885 0.389657 1 S S53 1 0.250741 0.792358 0.388644 1 S S54 1 0.333940 0.917038 0.389218 1 S S55 1 0.083279 0.291074 0.389400 1 S S56 1 0.166497 0.416231 0.389335 1 S S57 1 0.249572 0.541761 0.389708 1 S S58 1 0.333152 0.667050 0.389604 1 S S59 1 0.416893 0.792083 0.389263 1 S S60 1 0.500000 0.917050 0.389134 1 S S61 1 0.083530 0.041187 0.389626 1 S S62 1 0.166695 0.166293 0.389391 1 S S63 1 0.249904 0.291532 0.389522 1 S S64 1 0.333125 0.416829 0.389495 1 S S65 1 0.416540 0.541998 0.389479 1 S S66 1 0.500000 0.667000 0.389440 1 S S67 1 0.583108 0.792083 0.389264 1 S S68 1 0.666060 0.917038 0.389219 1 S S69 1 0.250433 0.041712 0.389265 1 S S70 1 0.333388 0.166667 0.389523 1 S S71 1 0.416674 0.291791 0.389547 1 S S72 1 0.500000 0.416943 0.389675 1 S S73 1 0.583460 0.541998 0.389480 1 S S74 1 0.666848 0.667050 0.389605 1 S S75 1 0.749259 0.792358 0.388645 1 S S76 1 0.832284 0.916820 0.388640 1 S S77 1 0.416882 0.041884 0.389326 1 S S78 1 0.500000 0.166846 0.389338 1 S S79 1 0.583326 0.291791 0.389547 1 S S80 1 0.666875 0.416829 0.389496 1 S S81 1 0.750428 0.541761 0.389709 1 S S82 1 0.833671 0.666885 0.389656 1 S S83 1 0.915747 0.792146 0.390126 1 S S84 1 -0.000000 0.916253 0.389665 1 S S85 1 0.583118 0.041884 0.389326 1 S S86 1 0.666613 0.166667 0.389523 1 S S87 1 0.750096 0.291532 0.389522 1 S S88 1 0.833503 0.416231 0.389335 1 S S89 1 0.917009 0.540782 0.388631 1 S S90 1 -0.000000 0.665770 0.390180 1 S S91 1 0.749567 0.041712 0.389266 1 S S92 1 0.833305 0.166293 0.389391 1 S S93 1 0.916721 0.291074 0.389400 1 S S94 1 -0.000000 0.415873 0.389348 1 S S95 1 0.916470 0.041187 0.389626 1 S S96 1 -0.000000 0.166120 0.389424 1 S S97 1 0.084253 0.792146 0.609874 1 S S98 1 0.167716 0.916820 0.611360 1 S S99 1 0.082991 0.540782 0.611370 1 S S100 1 0.166330 0.666885 0.610343 1 S S101 1 0.250741 0.792358 0.611355 1 S S102 1 0.333940 0.917038 0.610782 1 S S103 1 0.083279 0.291074 0.610600 1 S S104 1 0.166497 0.416231 0.610665 1 S S105 1 0.249572 0.541761 0.610291 1 S S106 1 0.333152 0.667050 0.610395 1 S S107 1 0.416892 0.792083 0.610737 1 S S108 1 0.500000 0.917050 0.610867 1 S S109 1 0.083530 0.041187 0.610374 1 S S110 1 0.166695 0.166293 0.610609 1 S S111 1 0.249904 0.291532 0.610479 1 S S112 1 0.333125 0.416829 0.610504 1 S S113 1 0.416540 0.541998 0.610520 1 S S114 1 0.500000 0.667000 0.610560 1 S S115 1 0.583107 0.792083 0.610737 1 S S116 1 0.666060 0.917039 0.610782 1 S S117 1 0.250433 0.041712 0.610735 1 S S118 1 0.333388 0.166667 0.610477 1 S S119 1 0.416674 0.291791 0.610453 1 S S120 1 0.500000 0.416943 0.610325 1 S S121 1 0.583460 0.541998 0.610521 1 S S122 1 0.666848 0.667050 0.610396 1 S S123 1 0.749259 0.792358 0.611356 1 S S124 1 0.832284 0.916820 0.611361 1 S S125 1 0.416882 0.041884 0.610674 1 S S126 1 0.500000 0.166846 0.610662 1 S S127 1 0.583326 0.291791 0.610453 1 S S128 1 0.666875 0.416829 0.610505 1 S S129 1 0.750428 0.541761 0.610292 1 S S130 1 0.833670 0.666885 0.610344 1 S S131 1 0.915747 0.792146 0.609874 1 S S132 1 -0.000000 0.916253 0.610335 1 S S133 1 0.583118 0.041884 0.610674 1 S S134 1 0.666613 0.166667 0.610477 1 S S135 1 0.750096 0.291532 0.610479 1 S S136 1 0.833503 0.416231 0.610665 1 S S137 1 0.917009 0.540782 0.611370 1 S S138 1 0.000000 0.665770 0.609820 1 S S139 1 0.749567 0.041712 0.610735 1 S S140 1 0.833305 0.166293 0.610609 1 S S141 1 0.916721 0.291074 0.610600 1 S S142 1 -0.000000 0.415873 0.610652 1 S S143 1 0.916470 0.041187 0.610374 1 S S144 1 -0.000000 0.166120 0.610576 1