# generated using pymatgen data_PW48S95 _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 PW48S95 _chemical_formula_sum 'P1 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 P P1 1 0.083333 0.791674 0.388768 1 W W2 1 -0.000064 0.749954 0.499735 1 W W3 1 0.083333 0.875094 0.499731 1 W W4 1 -0.000077 0.499529 0.499975 1 W W5 1 0.083333 0.624214 0.499714 1 W W6 1 0.166731 0.749954 0.499735 1 W W7 1 0.250784 0.875402 0.499724 1 W W8 1 -0.000036 0.249984 0.499991 1 W W9 1 0.083333 0.374776 0.499988 1 W W10 1 0.166744 0.499529 0.499975 1 W W11 1 0.250063 0.624596 0.500262 1 W W12 1 0.333736 0.750141 0.500260 1 W W13 1 0.417098 0.875183 0.499980 1 W W14 1 -0.000360 0.000261 0.500253 1 W W15 1 0.083333 0.125042 0.500093 1 W W16 1 0.166703 0.249984 0.499991 1 W W17 1 0.250067 0.374836 0.499997 1 W W18 1 0.333473 0.499765 0.500012 1 W W19 1 0.416682 0.624953 0.500089 1 W W20 1 0.500202 0.750010 0.500001 1 W W21 1 0.583333 0.875109 0.500004 1 W W22 1 0.167027 0.000261 0.500253 1 W W23 1 0.250163 0.125217 0.500014 1 W W24 1 0.333421 0.250041 0.499987 1 W W25 1 0.416730 0.374930 0.499986 1 W W26 1 0.500026 0.499934 0.499986 1 W W27 1 0.583333 0.624955 0.499975 1 W W28 1 0.666465 0.750010 0.500001 1 W W29 1 0.749569 0.875183 0.499980 1 W W30 1 0.333756 0.000311 0.499976 1 W W31 1 0.416807 0.125153 0.500001 1 W W32 1 0.500036 0.250039 0.499999 1 W W33 1 0.583333 0.374979 0.499995 1 W W34 1 0.666641 0.499934 0.499986 1 W W35 1 0.749985 0.624953 0.500090 1 W W36 1 0.832930 0.750141 0.500260 1 W W37 1 0.915883 0.875402 0.499724 1 W W38 1 0.500165 0.000169 0.499996 1 W W39 1 0.583333 0.125114 0.500007 1 W W40 1 0.666630 0.250039 0.499999 1 W W41 1 0.749937 0.374930 0.499986 1 W W42 1 0.833194 0.499765 0.500012 1 W W43 1 0.916604 0.624596 0.500263 1 W W44 1 0.666502 0.000169 0.499996 1 W W45 1 0.749859 0.125153 0.500001 1 W W46 1 0.833246 0.250041 0.499987 1 W W47 1 0.916600 0.374836 0.499997 1 W W48 1 0.832911 0.000311 0.499976 1 W W49 1 0.916504 0.125217 0.500014 1 S S50 1 0.167140 0.916987 0.389552 1 S S51 1 0.083333 0.540911 0.389148 1 S S52 1 0.166751 0.666153 0.389546 1 S S53 1 0.250535 0.791859 0.389560 1 S S54 1 0.334057 0.917059 0.389137 1 S S55 1 0.083333 0.291551 0.389176 1 S S56 1 0.166714 0.416299 0.389128 1 S S57 1 0.250091 0.541325 0.389363 1 S S58 1 0.333327 0.666648 0.389579 1 S S59 1 0.416987 0.791769 0.389351 1 S S60 1 0.500265 0.916861 0.389131 1 S S61 1 0.083333 0.041683 0.389573 1 S S62 1 0.166681 0.166692 0.389246 1 S S63 1 0.250049 0.291592 0.389164 1 S S64 1 0.333406 0.416506 0.389159 1 S S65 1 0.416707 0.541609 0.389250 1 S S66 1 0.500005 0.666625 0.389262 1 S S67 1 0.583333 0.791731 0.389138 1 S S68 1 0.666401 0.916861 0.389131 1 S S69 1 0.250291 0.041912 0.389359 1 S S70 1 0.333466 0.166790 0.389152 1 S S71 1 0.416729 0.291659 0.389147 1 S S72 1 0.500025 0.416622 0.389176 1 S S73 1 0.583333 0.541615 0.389206 1 S S74 1 0.666662 0.666625 0.389263 1 S S75 1 0.749679 0.791769 0.389351 1 S S76 1 0.832609 0.917059 0.389137 1 S S77 1 0.416982 0.041914 0.389125 1 S S78 1 0.500067 0.166764 0.389153 1 S S79 1 0.583333 0.291680 0.389171 1 S S80 1 0.666641 0.416622 0.389176 1 S S81 1 0.749959 0.541609 0.389250 1 S S82 1 0.833339 0.666648 0.389579 1 S S83 1 0.916132 0.791859 0.389560 1 S S84 1 -0.000473 0.916987 0.389552 1 S S85 1 0.583333 0.041827 0.389142 1 S S86 1 0.666599 0.166764 0.389153 1 S S87 1 0.749938 0.291659 0.389147 1 S S88 1 0.833261 0.416506 0.389159 1 S S89 1 0.916576 0.541325 0.389363 1 S S90 1 -0.000085 0.666154 0.389546 1 S S91 1 0.749685 0.041914 0.389125 1 S S92 1 0.833200 0.166790 0.389152 1 S S93 1 0.916618 0.291592 0.389164 1 S S94 1 -0.000048 0.416299 0.389128 1 S S95 1 0.916376 0.041912 0.389359 1 S S96 1 -0.000015 0.166692 0.389247 1 S S97 1 0.083333 0.791675 0.610802 1 S S98 1 0.167421 0.916813 0.610403 1 S S99 1 0.083333 0.541093 0.610607 1 S S100 1 0.166416 0.666025 0.610410 1 S S101 1 0.250499 0.792163 0.610398 1 S S102 1 0.333881 0.916968 0.610623 1 S S103 1 0.083333 0.291554 0.610818 1 S S104 1 0.166707 0.416328 0.610844 1 S S105 1 0.250057 0.541203 0.610733 1 S S106 1 0.333399 0.666607 0.610780 1 S S107 1 0.417083 0.791848 0.610730 1 S S108 1 0.500231 0.916859 0.610857 1 S S109 1 0.083333 0.041755 0.610779 1 S S110 1 0.166717 0.166729 0.610807 1 S S111 1 0.250049 0.291592 0.610820 1 S S112 1 0.333415 0.416491 0.610820 1 S S113 1 0.416726 0.541566 0.610794 1 S S114 1 0.500058 0.666631 0.610767 1 S S115 1 0.583333 0.791733 0.610832 1 S S116 1 0.666436 0.916859 0.610857 1 S S117 1 0.250420 0.041944 0.610731 1 S S118 1 0.333476 0.166804 0.610830 1 S S119 1 0.416727 0.291663 0.610826 1 S S120 1 0.500024 0.416620 0.610798 1 S S121 1 0.583333 0.541614 0.610770 1 S S122 1 0.666608 0.666631 0.610767 1 S S123 1 0.749584 0.791848 0.610730 1 S S124 1 0.832786 0.916968 0.610623 1 S S125 1 0.416955 0.041895 0.610854 1 S S126 1 0.500067 0.166766 0.610848 1 S S127 1 0.583333 0.291681 0.610816 1 S S128 1 0.666643 0.416620 0.610798 1 S S129 1 0.749941 0.541566 0.610794 1 S S130 1 0.833268 0.666608 0.610780 1 S S131 1 0.916168 0.792164 0.610398 1 S S132 1 -0.000755 0.916814 0.610403 1 S S133 1 0.583333 0.041829 0.610872 1 S S134 1 0.666600 0.166766 0.610848 1 S S135 1 0.749940 0.291663 0.610826 1 S S136 1 0.833252 0.416491 0.610820 1 S S137 1 0.916610 0.541203 0.610733 1 S S138 1 0.000251 0.666025 0.610410 1 S S139 1 0.749711 0.041895 0.610854 1 S S140 1 0.833191 0.166804 0.610830 1 S S141 1 0.916618 0.291592 0.610820 1 S S142 1 -0.000041 0.416328 0.610844 1 S S143 1 0.916246 0.041944 0.610731 1 S S144 1 -0.000050 0.166730 0.610807 1