# generated using pymatgen data_MoW48S95 _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 MoW48S95 _chemical_formula_sum 'Mo1 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 Mo Mo1 1 0.083333 0.792358 0.384904 1 W W2 1 0.002594 0.751254 0.512099 1 W W3 1 0.083333 0.872664 0.512671 1 W W4 1 -0.000127 0.500058 0.500278 1 W W5 1 0.083333 0.624249 0.505784 1 W W6 1 0.164072 0.751254 0.512099 1 W W7 1 0.250777 0.875315 0.505592 1 W W8 1 0.000069 0.249890 0.498170 1 W W9 1 0.083333 0.375115 0.498639 1 W W10 1 0.166793 0.500058 0.500278 1 W W11 1 0.249433 0.625555 0.502001 1 W W12 1 0.332532 0.750168 0.501758 1 W W13 1 0.416773 0.874742 0.499995 1 W W14 1 0.000236 -0.000723 0.502263 1 W W15 1 0.083333 0.124441 0.499496 1 W W16 1 0.166597 0.249890 0.498170 1 W W17 1 0.249950 0.375102 0.498041 1 W W18 1 0.333216 0.500464 0.498439 1 W W19 1 0.416200 0.625352 0.498867 1 W W20 1 0.499798 0.749849 0.498374 1 W W21 1 0.583333 0.874700 0.498385 1 W W22 1 0.166431 -0.000723 0.502263 1 W W23 1 0.249682 0.124704 0.498766 1 W W24 1 0.333185 0.249921 0.497525 1 W W25 1 0.416528 0.375239 0.497239 1 W W26 1 0.499910 0.500336 0.497438 1 W W27 1 0.583333 0.625240 0.497777 1 W W28 1 0.666869 0.749849 0.498374 1 W W29 1 0.749894 0.874742 0.499995 1 W W30 1 0.333269 -0.000019 0.500194 1 W W31 1 0.416534 0.124865 0.497986 1 W W32 1 0.499889 0.250007 0.497113 1 W W33 1 0.583333 0.375284 0.496951 1 W W34 1 0.666756 0.500336 0.497438 1 W W35 1 0.750466 0.625352 0.498867 1 W W36 1 0.834135 0.750169 0.501758 1 W W37 1 0.915890 0.875315 0.505592 1 W W38 1 0.499905 -0.000297 0.498551 1 W W39 1 0.583333 0.124799 0.497638 1 W W40 1 0.666777 0.250007 0.497113 1 W W41 1 0.750139 0.375239 0.497239 1 W W42 1 0.833451 0.500464 0.498439 1 W W43 1 0.917234 0.625555 0.502001 1 W W44 1 0.666762 -0.000297 0.498551 1 W W45 1 0.750132 0.124865 0.497986 1 W W46 1 0.833481 0.249921 0.497525 1 W W47 1 0.916717 0.375102 0.498041 1 W W48 1 0.833398 -0.000019 0.500193 1 W W49 1 0.916984 0.124704 0.498765 1 S S50 1 0.165304 0.912785 0.394771 1 S S51 1 0.083333 0.542792 0.391316 1 S S52 1 0.163414 0.669535 0.394723 1 S S53 1 0.245331 0.792653 0.394395 1 S S54 1 0.332267 0.916050 0.391093 1 S S55 1 0.083333 0.291797 0.387631 1 S S56 1 0.166473 0.417382 0.388153 1 S S57 1 0.249062 0.543114 0.389444 1 S S58 1 0.331690 0.667478 0.389874 1 S S59 1 0.415012 0.791519 0.389161 1 S S60 1 0.499520 0.916162 0.388029 1 S S61 1 0.083333 0.040074 0.390366 1 S S62 1 0.166278 0.165995 0.388063 1 S S63 1 0.249651 0.291698 0.387223 1 S S64 1 0.332872 0.417319 0.387231 1 S S65 1 0.416057 0.542407 0.387440 1 S S66 1 0.499381 0.666831 0.387418 1 S S67 1 0.583333 0.791443 0.387475 1 S S68 1 0.667147 0.916162 0.388029 1 S S69 1 0.248980 0.040281 0.389631 1 S S70 1 0.332782 0.166107 0.387419 1 S S71 1 0.416349 0.291708 0.386722 1 S S72 1 0.499782 0.417090 0.386605 1 S S73 1 0.583333 0.542132 0.386820 1 S S74 1 0.667286 0.666831 0.387418 1 S S75 1 0.751655 0.791519 0.389161 1 S S76 1 0.834400 0.916050 0.391093 1 S S77 1 0.416093 0.041046 0.388083 1 S S78 1 0.499807 0.166278 0.386988 1 S S79 1 0.583333 0.291705 0.386592 1 S S80 1 0.666884 0.417090 0.386605 1 S S81 1 0.750609 0.542407 0.387440 1 S S82 1 0.834976 0.667478 0.389874 1 S S83 1 0.921336 0.792653 0.394394 1 S S84 1 0.001362 0.912785 0.394771 1 S S85 1 0.583333 0.041038 0.387576 1 S S86 1 0.666860 0.166278 0.386988 1 S S87 1 0.750318 0.291708 0.386722 1 S S88 1 0.833795 0.417319 0.387231 1 S S89 1 0.917604 0.543114 0.389444 1 S S90 1 0.003253 0.669535 0.394723 1 S S91 1 0.750574 0.041046 0.388083 1 S S92 1 0.833884 0.166107 0.387419 1 S S93 1 0.917016 0.291698 0.387223 1 S S94 1 0.000194 0.417382 0.388153 1 S S95 1 0.917686 0.040281 0.389631 1 S S96 1 0.000389 0.165995 0.388062 1 S S97 1 0.083333 0.791630 0.629132 1 S S98 1 0.169197 0.917980 0.617233 1 S S99 1 0.083333 0.539382 0.612840 1 S S100 1 0.166871 0.664284 0.617049 1 S S101 1 0.252551 0.792667 0.616827 1 S S102 1 0.335716 0.917659 0.612582 1 S S103 1 0.083333 0.291546 0.608903 1 S S104 1 0.166949 0.416068 0.609693 1 S S105 1 0.250627 0.541266 0.610930 1 S S106 1 0.333748 0.666564 0.611592 1 S S107 1 0.417474 0.791304 0.610693 1 S S108 1 0.500642 0.916540 0.609715 1 S S109 1 0.083333 0.041926 0.612090 1 S S110 1 0.166695 0.166761 0.609484 1 S S111 1 0.250120 0.291609 0.608466 1 S S112 1 0.333500 0.416727 0.608459 1 S S113 1 0.416879 0.541746 0.608944 1 S S114 1 0.500168 0.666618 0.609073 1 S S115 1 0.583333 0.791371 0.609040 1 S S116 1 0.666024 0.916540 0.609715 1 S S117 1 0.250256 0.042234 0.611081 1 S S118 1 0.333348 0.166774 0.608647 1 S S119 1 0.416663 0.291798 0.607752 1 S S120 1 0.500017 0.416844 0.607722 1 S S121 1 0.583333 0.541819 0.608177 1 S S122 1 0.666498 0.666618 0.609073 1 S S123 1 0.749193 0.791304 0.610693 1 S S124 1 0.830950 0.917659 0.612582 1 S S125 1 0.417194 0.042044 0.609619 1 S S126 1 0.500045 0.166807 0.608068 1 S S127 1 0.583333 0.291838 0.607437 1 S S128 1 0.666650 0.416844 0.607722 1 S S129 1 0.749788 0.541746 0.608944 1 S S130 1 0.832919 0.666564 0.611592 1 S S131 1 0.914116 0.792667 0.616827 1 S S132 1 -0.002530 0.917980 0.617233 1 S S133 1 0.583333 0.041662 0.608797 1 S S134 1 0.666621 0.166807 0.608068 1 S S135 1 0.750003 0.291798 0.607752 1 S S136 1 0.833167 0.416727 0.608459 1 S S137 1 0.916040 0.541266 0.610930 1 S S138 1 -0.000205 0.664284 0.617049 1 S S139 1 0.749472 0.042044 0.609619 1 S S140 1 0.833318 0.166774 0.608647 1 S S141 1 0.916546 0.291609 0.608466 1 S S142 1 -0.000282 0.416067 0.609693 1 S S143 1 0.916410 0.042234 0.611081 1 S S144 1 -0.000028 0.166761 0.609484 1