# 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 0.791683 0.390195 1 W W2 1 -0.000297 0.749861 0.499367 1 W W3 1 0.083333 0.875337 0.499426 1 W W4 1 -0.000112 0.499608 0.500001 1 W W5 1 0.083333 0.624171 0.499593 1 W W6 1 0.166964 0.749861 0.499367 1 W W7 1 0.250864 0.875422 0.499598 1 W W8 1 0.000026 0.250009 0.500020 1 W W9 1 0.083333 0.374884 0.500022 1 W W10 1 0.166778 0.499608 0.500001 1 W W11 1 0.250123 0.624567 0.500219 1 W W12 1 0.333857 0.750145 0.500235 1 W W13 1 0.417129 0.875090 0.500007 1 W W14 1 -0.000375 0.000325 0.500214 1 W W15 1 0.083333 0.125117 0.500116 1 W W16 1 0.166641 0.250009 0.500020 1 W W17 1 0.250028 0.374955 0.500021 1 W W18 1 0.333456 0.499843 0.500033 1 W W19 1 0.416768 0.624988 0.500127 1 W W20 1 0.500272 0.749976 0.500053 1 W W21 1 0.583333 0.875004 0.500062 1 W W22 1 0.167042 0.000326 0.500214 1 W W23 1 0.250130 0.125190 0.500035 1 W W24 1 0.333308 0.250064 0.499984 1 W W25 1 0.416711 0.375010 0.499982 1 W W26 1 0.499993 0.500084 0.500004 1 W W27 1 0.583333 0.625011 0.499999 1 W W28 1 0.666394 0.749976 0.500053 1 W W29 1 0.749538 0.875090 0.500007 1 W W30 1 0.333714 0.000272 0.499991 1 W W31 1 0.416719 0.125026 0.500025 1 W W32 1 0.499993 0.250000 0.499994 1 W W33 1 0.583333 0.375066 0.499994 1 W W34 1 0.666673 0.500084 0.500004 1 W W35 1 0.749898 0.624988 0.500127 1 W W36 1 0.832810 0.750145 0.500235 1 W W37 1 0.915803 0.875422 0.499598 1 W W38 1 0.500149 0.000020 0.500026 1 W W39 1 0.583333 0.124952 0.500034 1 W W40 1 0.666673 0.250000 0.499994 1 W W41 1 0.749956 0.375010 0.499982 1 W W42 1 0.833211 0.499843 0.500033 1 W W43 1 0.916544 0.624567 0.500219 1 W W44 1 0.666518 0.000020 0.500026 1 W W45 1 0.749948 0.125026 0.500025 1 W W46 1 0.833359 0.250064 0.499984 1 W W47 1 0.916639 0.374955 0.500021 1 W W48 1 0.832953 0.000272 0.499991 1 W W49 1 0.916536 0.125190 0.500035 1 S S50 1 0.167429 0.917256 0.389395 1 S S51 1 0.083333 0.540871 0.389024 1 S S52 1 0.166894 0.665793 0.389370 1 S S53 1 0.250996 0.791916 0.389408 1 S S54 1 0.334173 0.917031 0.389018 1 S S55 1 0.083333 0.291630 0.389219 1 S S56 1 0.166655 0.416390 0.389139 1 S S57 1 0.250098 0.541265 0.389268 1 S S58 1 0.333432 0.666610 0.389480 1 S S59 1 0.417179 0.791753 0.389294 1 S S60 1 0.500294 0.916755 0.389088 1 S S61 1 0.083333 0.041765 0.389463 1 S S62 1 0.166669 0.166692 0.389262 1 S S63 1 0.249964 0.291653 0.389251 1 S S64 1 0.333343 0.416613 0.389232 1 S S65 1 0.416672 0.541698 0.389227 1 S S66 1 0.500024 0.666661 0.389182 1 S S67 1 0.583333 0.791665 0.389065 1 S S68 1 0.666373 0.916755 0.389088 1 S S69 1 0.250376 0.041926 0.389281 1 S S70 1 0.333404 0.166724 0.389235 1 S S71 1 0.416648 0.291679 0.389318 1 S S72 1 0.499995 0.416752 0.389291 1 S S73 1 0.583333 0.541724 0.389200 1 S S74 1 0.666642 0.666661 0.389182 1 S S75 1 0.749488 0.791753 0.389294 1 S S76 1 0.832493 0.917031 0.389018 1 S S77 1 0.416995 0.041760 0.389124 1 S S78 1 0.500033 0.166621 0.389312 1 S S79 1 0.583333 0.291683 0.389393 1 S S80 1 0.666671 0.416752 0.389291 1 S S81 1 0.749995 0.541698 0.389227 1 S S82 1 0.833235 0.666610 0.389480 1 S S83 1 0.915671 0.791916 0.389408 1 S S84 1 -0.000762 0.917256 0.389394 1 S S85 1 0.583333 0.041629 0.389165 1 S S86 1 0.666634 0.166621 0.389312 1 S S87 1 0.750018 0.291679 0.389318 1 S S88 1 0.833324 0.416613 0.389232 1 S S89 1 0.916569 0.541265 0.389268 1 S S90 1 -0.000227 0.665793 0.389370 1 S S91 1 0.749671 0.041760 0.389124 1 S S92 1 0.833263 0.166724 0.389235 1 S S93 1 0.916703 0.291653 0.389251 1 S S94 1 0.000011 0.416390 0.389139 1 S S95 1 0.916290 0.041926 0.389281 1 S S96 1 -0.000002 0.166692 0.389262 1 S S97 1 0.083333 0.791676 0.610566 1 S S98 1 0.167432 0.916863 0.610344 1 S S99 1 0.083333 0.541173 0.610685 1 S S100 1 0.166482 0.666012 0.610330 1 S S101 1 0.250557 0.792120 0.610312 1 S S102 1 0.333858 0.916892 0.610676 1 S S103 1 0.083333 0.291618 0.610813 1 S S104 1 0.166679 0.416425 0.610898 1 S S105 1 0.250054 0.541234 0.610856 1 S S106 1 0.333429 0.666602 0.610815 1 S S107 1 0.417162 0.791814 0.610824 1 S S108 1 0.500236 0.916739 0.610980 1 S S109 1 0.083333 0.041754 0.610817 1 S S110 1 0.166699 0.166724 0.610860 1 S S111 1 0.249981 0.291649 0.610756 1 S S112 1 0.333369 0.416585 0.610793 1 S S113 1 0.416690 0.541649 0.610883 1 S S114 1 0.500078 0.666644 0.610917 1 S S115 1 0.583333 0.791676 0.610997 1 S S116 1 0.666431 0.916739 0.610979 1 S S117 1 0.250432 0.041914 0.610826 1 S S118 1 0.333412 0.166755 0.610793 1 S S119 1 0.416649 0.291685 0.610653 1 S S120 1 0.499997 0.416744 0.610681 1 S S121 1 0.583333 0.541715 0.610787 1 S S122 1 0.666589 0.666644 0.610917 1 S S123 1 0.749504 0.791814 0.610824 1 S S124 1 0.832808 0.916892 0.610676 1 S S125 1 0.416939 0.041754 0.610915 1 S S126 1 0.500033 0.166643 0.610716 1 S S127 1 0.583333 0.291683 0.610593 1 S S128 1 0.666670 0.416744 0.610681 1 S S129 1 0.749976 0.541649 0.610883 1 S S130 1 0.833238 0.666602 0.610815 1 S S131 1 0.916110 0.792120 0.610312 1 S S132 1 -0.000765 0.916863 0.610344 1 S S133 1 0.583333 0.041642 0.610896 1 S S134 1 0.666634 0.166643 0.610716 1 S S135 1 0.750018 0.291685 0.610653 1 S S136 1 0.833297 0.416585 0.610793 1 S S137 1 0.916613 0.541234 0.610856 1 S S138 1 0.000185 0.666012 0.610330 1 S S139 1 0.749728 0.041754 0.610915 1 S S140 1 0.833254 0.166755 0.610793 1 S S141 1 0.916685 0.291649 0.610756 1 S S142 1 -0.000012 0.416425 0.610898 1 S S143 1 0.916234 0.041914 0.610826 1 S S144 1 -0.000032 0.166724 0.610860 1