# 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 0.791675 0.388562 1 W W2 1 -0.000004 0.749980 0.499734 1 W W3 1 0.083333 0.875037 0.499729 1 W W4 1 -0.000095 0.499506 0.499974 1 W W5 1 0.083333 0.624204 0.499709 1 W W6 1 0.166670 0.749980 0.499734 1 W W7 1 0.250797 0.875408 0.499722 1 W W8 1 -0.000051 0.250008 0.499992 1 W W9 1 0.083333 0.374775 0.499988 1 W W10 1 0.166762 0.499506 0.499974 1 W W11 1 0.250091 0.624569 0.500266 1 W W12 1 0.333772 0.750131 0.500267 1 W W13 1 0.417123 0.875184 0.499977 1 W W14 1 -0.000372 0.000297 0.500260 1 W W15 1 0.083333 0.125087 0.500100 1 W W16 1 0.166717 0.250008 0.499992 1 W W17 1 0.250073 0.374831 0.500000 1 W W18 1 0.333516 0.499731 0.500015 1 W W19 1 0.416711 0.624923 0.500096 1 W W20 1 0.500240 0.749988 0.500004 1 W W21 1 0.583333 0.875123 0.500012 1 W W22 1 0.167038 0.000297 0.500260 1 W W23 1 0.250175 0.125266 0.500017 1 W W24 1 0.333440 0.250057 0.499988 1 W W25 1 0.416747 0.374914 0.499986 1 W W26 1 0.500035 0.499902 0.499982 1 W W27 1 0.583333 0.624932 0.499971 1 W W28 1 0.666427 0.749988 0.500004 1 W W29 1 0.749543 0.875184 0.499977 1 W W30 1 0.333777 0.000341 0.499973 1 W W31 1 0.416823 0.125168 0.500005 1 W W32 1 0.500039 0.250042 0.500000 1 W W33 1 0.583333 0.374964 0.499992 1 W W34 1 0.666632 0.499901 0.499982 1 W W35 1 0.749956 0.624923 0.500096 1 W W36 1 0.832895 0.750131 0.500267 1 W W37 1 0.915870 0.875408 0.499722 1 W W38 1 0.500175 0.000182 0.499996 1 W W39 1 0.583333 0.125130 0.500010 1 W W40 1 0.666628 0.250042 0.500000 1 W W41 1 0.749920 0.374914 0.499986 1 W W42 1 0.833151 0.499731 0.500015 1 W W43 1 0.916576 0.624569 0.500266 1 W W44 1 0.666492 0.000182 0.499996 1 W W45 1 0.749844 0.125168 0.500005 1 W W46 1 0.833226 0.250057 0.499988 1 W W47 1 0.916594 0.374831 0.500000 1 W W48 1 0.832889 0.000341 0.499973 1 W W49 1 0.916492 0.125266 0.500017 1 S S50 1 0.167132 0.917022 0.389601 1 S S51 1 0.083333 0.540892 0.389155 1 S S52 1 0.166790 0.666142 0.389588 1 S S53 1 0.250560 0.791837 0.389608 1 S S54 1 0.334076 0.917070 0.389140 1 S S55 1 0.083333 0.291560 0.389164 1 S S56 1 0.166721 0.416279 0.389109 1 S S57 1 0.250127 0.541280 0.389377 1 S S58 1 0.333375 0.666622 0.389597 1 S S59 1 0.417043 0.791763 0.389370 1 S S60 1 0.500282 0.916879 0.389120 1 S S61 1 0.083333 0.041737 0.389596 1 S S62 1 0.166687 0.166729 0.389230 1 S S63 1 0.250066 0.291599 0.389139 1 S S64 1 0.333425 0.416482 0.389137 1 S S65 1 0.416735 0.541582 0.389231 1 S S66 1 0.500021 0.666603 0.389248 1 S S67 1 0.583333 0.791735 0.389123 1 S S68 1 0.666385 0.916879 0.389120 1 S S69 1 0.250320 0.041958 0.389375 1 S S70 1 0.333488 0.166816 0.389131 1 S S71 1 0.416740 0.291658 0.389105 1 S S72 1 0.500034 0.416597 0.389138 1 S S73 1 0.583334 0.541589 0.389188 1 S S74 1 0.666646 0.666603 0.389248 1 S S75 1 0.749624 0.791763 0.389370 1 S S76 1 0.832590 0.917070 0.389140 1 S S77 1 0.417007 0.041938 0.389107 1 S S78 1 0.500075 0.166776 0.389125 1 S S79 1 0.583333 0.291674 0.389137 1 S S80 1 0.666633 0.416597 0.389138 1 S S81 1 0.749931 0.541581 0.389231 1 S S82 1 0.833292 0.666622 0.389597 1 S S83 1 0.916107 0.791837 0.389608 1 S S84 1 -0.000465 0.917022 0.389601 1 S S85 1 0.583333 0.041844 0.389125 1 S S86 1 0.666591 0.166776 0.389125 1 S S87 1 0.749926 0.291657 0.389105 1 S S88 1 0.833241 0.416482 0.389137 1 S S89 1 0.916539 0.541280 0.389377 1 S S90 1 -0.000124 0.666142 0.389588 1 S S91 1 0.749659 0.041938 0.389107 1 S S92 1 0.833179 0.166816 0.389131 1 S S93 1 0.916601 0.291599 0.389139 1 S S94 1 -0.000054 0.416279 0.389109 1 S S95 1 0.916347 0.041958 0.389375 1 S S96 1 -0.000021 0.166729 0.389230 1 S S97 1 0.083333 0.791676 0.610855 1 S S98 1 0.167403 0.916835 0.610365 1 S S99 1 0.083333 0.541075 0.610584 1 S S100 1 0.166452 0.666025 0.610370 1 S S101 1 0.250506 0.792134 0.610358 1 S S102 1 0.333899 0.916981 0.610604 1 S S103 1 0.083333 0.291563 0.610833 1 S S104 1 0.166711 0.416311 0.610864 1 S S105 1 0.250084 0.541159 0.610720 1 S S106 1 0.333451 0.666578 0.610768 1 S S107 1 0.417133 0.791851 0.610719 1 S S108 1 0.500240 0.916877 0.610872 1 S S109 1 0.083333 0.041812 0.610765 1 S S110 1 0.166725 0.166770 0.610832 1 S S111 1 0.250064 0.291599 0.610845 1 S S112 1 0.333435 0.416466 0.610841 1 S S113 1 0.416758 0.541531 0.610822 1 S S114 1 0.500081 0.666605 0.610788 1 S S115 1 0.583333 0.791737 0.610851 1 S S116 1 0.666427 0.916877 0.610872 1 S S117 1 0.250454 0.041985 0.610717 1 S S118 1 0.333497 0.166831 0.610853 1 S S119 1 0.416740 0.291661 0.610861 1 S S120 1 0.500035 0.416596 0.610830 1 S S121 1 0.583333 0.541587 0.610787 1 S S122 1 0.666586 0.666605 0.610788 1 S S123 1 0.749534 0.791851 0.610718 1 S S124 1 0.832768 0.916981 0.610604 1 S S125 1 0.416977 0.041915 0.610873 1 S S126 1 0.500078 0.166778 0.610878 1 S S127 1 0.583333 0.291676 0.610846 1 S S128 1 0.666632 0.416596 0.610830 1 S S129 1 0.749909 0.541531 0.610822 1 S S130 1 0.833215 0.666578 0.610768 1 S S131 1 0.916161 0.792134 0.610358 1 S S132 1 -0.000736 0.916835 0.610365 1 S S133 1 0.583333 0.041845 0.610890 1 S S134 1 0.666589 0.166778 0.610878 1 S S135 1 0.749927 0.291661 0.610860 1 S S136 1 0.833232 0.416466 0.610841 1 S S137 1 0.916582 0.541159 0.610720 1 S S138 1 0.000215 0.666025 0.610370 1 S S139 1 0.749690 0.041915 0.610873 1 S S140 1 0.833170 0.166831 0.610853 1 S S141 1 0.916602 0.291599 0.610845 1 S S142 1 -0.000044 0.416311 0.610864 1 S S143 1 0.916213 0.041985 0.610716 1 S S144 1 -0.000058 0.166770 0.610832 1