# generated using pymatgen data_MnW48S95 _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 MnW48S95 _chemical_formula_sum 'Mn1 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 Mn Mn1 1 0.083296 0.808827 0.366550 1 W W2 1 0.003490 0.750259 0.508332 1 W W3 1 0.083336 0.875217 0.514545 1 W W4 1 -0.000032 0.500428 0.500402 1 W W5 1 0.083333 0.626416 0.504409 1 W W6 1 0.163173 0.750263 0.508325 1 W W7 1 0.248516 0.874209 0.505310 1 W W8 1 0.000030 0.250046 0.498994 1 W W9 1 0.083334 0.375255 0.499344 1 W W10 1 0.166699 0.500428 0.500402 1 W W11 1 0.249301 0.625679 0.501182 1 W W12 1 0.332086 0.749819 0.501084 1 W W13 1 0.416331 0.874427 0.500404 1 W W14 1 0.000509 -0.000615 0.502957 1 W W15 1 0.083334 0.124787 0.500432 1 W W16 1 0.166638 0.250047 0.498994 1 W W17 1 0.249790 0.375197 0.498551 1 W W18 1 0.333100 0.500293 0.498609 1 W W19 1 0.416458 0.625046 0.498917 1 W W20 1 0.499531 0.749784 0.499088 1 W W21 1 0.583334 0.874468 0.499226 1 W W22 1 0.166159 -0.000614 0.502959 1 W W23 1 0.249652 0.124733 0.499543 1 W W24 1 0.333156 0.249811 0.497937 1 W W25 1 0.416585 0.375034 0.497347 1 W W26 1 0.499846 0.500069 0.497528 1 W W27 1 0.583333 0.624923 0.498148 1 W W28 1 0.667136 0.749784 0.499088 1 W W29 1 0.750337 0.874426 0.500403 1 W W30 1 0.332834 -0.000553 0.500747 1 W W31 1 0.416496 0.124584 0.498258 1 W W32 1 0.499824 0.249761 0.497031 1 W W33 1 0.583334 0.374875 0.496918 1 W W34 1 0.666820 0.500069 0.497527 1 W W35 1 0.750209 0.625046 0.498917 1 W W36 1 0.834581 0.749818 0.501084 1 W W37 1 0.918152 0.874207 0.505309 1 W W38 1 0.499714 -0.000540 0.498939 1 W W39 1 0.583334 0.124467 0.497557 1 W W40 1 0.666843 0.249761 0.497031 1 W W41 1 0.750082 0.375034 0.497347 1 W W42 1 0.833567 0.500293 0.498608 1 W W43 1 0.917366 0.625678 0.501183 1 W W44 1 0.666953 -0.000540 0.498939 1 W W45 1 0.750171 0.124583 0.498257 1 W W46 1 0.833511 0.249811 0.497936 1 W W47 1 0.916877 0.375196 0.498550 1 W W48 1 0.833834 -0.000555 0.500746 1 W W49 1 0.917015 0.124733 0.499542 1 S S50 1 0.164190 0.912912 0.395208 1 S S51 1 0.083334 0.543612 0.391371 1 S S52 1 0.164040 0.669494 0.393405 1 S S53 1 0.244507 0.791805 0.393742 1 S S54 1 0.331186 0.915328 0.391753 1 S S55 1 0.083334 0.291853 0.388428 1 S S56 1 0.166260 0.417500 0.388716 1 S S57 1 0.249076 0.542829 0.389304 1 S S58 1 0.332119 0.667130 0.389563 1 S S59 1 0.415055 0.791428 0.389389 1 S S60 1 0.499401 0.915864 0.388780 1 S S61 1 0.083334 0.040621 0.391318 1 S S62 1 0.166270 0.166215 0.388914 1 S S63 1 0.249554 0.291731 0.387776 1 S S64 1 0.332755 0.417060 0.387483 1 S S65 1 0.416050 0.542080 0.387533 1 S S66 1 0.499582 0.666825 0.387898 1 S S67 1 0.583333 0.791286 0.388470 1 S S68 1 0.667267 0.915864 0.388780 1 S S69 1 0.248854 0.040349 0.390417 1 S S70 1 0.332671 0.165973 0.387911 1 S S71 1 0.416171 0.291505 0.386738 1 S S72 1 0.499811 0.416801 0.386560 1 S S73 1 0.583333 0.541869 0.386961 1 S S74 1 0.667084 0.666825 0.387898 1 S S75 1 0.751612 0.791427 0.389389 1 S S76 1 0.835482 0.915327 0.391752 1 S S77 1 0.415701 0.040596 0.388592 1 S S78 1 0.499696 0.165952 0.386918 1 S S79 1 0.583334 0.291355 0.386368 1 S S80 1 0.666855 0.416801 0.386559 1 S S81 1 0.750617 0.542080 0.387532 1 S S82 1 0.834547 0.667128 0.389562 1 S S83 1 0.922162 0.791804 0.393740 1 S S84 1 0.002479 0.912909 0.395205 1 S S85 1 0.583334 0.040583 0.387809 1 S S86 1 0.666971 0.165952 0.386918 1 S S87 1 0.750496 0.291505 0.386738 1 S S88 1 0.833912 0.417060 0.387482 1 S S89 1 0.917591 0.542828 0.389303 1 S S90 1 0.002625 0.669492 0.393406 1 S S91 1 0.750966 0.040596 0.388591 1 S S92 1 0.833997 0.165973 0.387910 1 S S93 1 0.917113 0.291730 0.387776 1 S S94 1 0.000408 0.417499 0.388716 1 S S95 1 0.917814 0.040348 0.390415 1 S S96 1 0.000398 0.166215 0.388914 1 S S97 1 0.083334 0.791488 0.622550 1 S S98 1 0.168651 0.918191 0.619267 1 S S99 1 0.083333 0.541104 0.612234 1 S S100 1 0.167595 0.666396 0.616020 1 S S101 1 0.249973 0.790536 0.615518 1 S S102 1 0.334222 0.916518 0.612452 1 S S103 1 0.083334 0.291727 0.609770 1 S S104 1 0.166877 0.416543 0.610164 1 S S105 1 0.250495 0.541596 0.610746 1 S S106 1 0.333751 0.666378 0.610952 1 S S107 1 0.416537 0.791040 0.610833 1 S S108 1 0.500271 0.916354 0.610176 1 S S109 1 0.083333 0.042300 0.612925 1 S S110 1 0.166815 0.167014 0.610391 1 S S111 1 0.250284 0.291736 0.609095 1 S S112 1 0.333605 0.416583 0.608707 1 S S113 1 0.416872 0.541465 0.609039 1 S S114 1 0.500160 0.666321 0.609403 1 S S115 1 0.583334 0.791110 0.609738 1 S S116 1 0.666397 0.916354 0.610175 1 S S117 1 0.250243 0.042145 0.611658 1 S S118 1 0.333569 0.166723 0.609142 1 S S119 1 0.416817 0.291619 0.607949 1 S S120 1 0.500130 0.416515 0.607812 1 S S121 1 0.583333 0.541387 0.608350 1 S S122 1 0.666507 0.666321 0.609404 1 S S123 1 0.750130 0.791039 0.610832 1 S S124 1 0.832446 0.916518 0.612450 1 S S125 1 0.416915 0.041691 0.609939 1 S S126 1 0.500172 0.166591 0.608080 1 S S127 1 0.583334 0.291439 0.607439 1 S S128 1 0.666537 0.416515 0.607811 1 S S129 1 0.749794 0.541464 0.609039 1 S S130 1 0.832916 0.666378 0.610952 1 S S131 1 0.916691 0.790537 0.615519 1 S S132 1 -0.001983 0.918190 0.619264 1 S S133 1 0.583334 0.041487 0.608968 1 S S134 1 0.666497 0.166591 0.608079 1 S S135 1 0.749850 0.291618 0.607949 1 S S136 1 0.833062 0.416582 0.608706 1 S S137 1 0.916171 0.541593 0.610745 1 S S138 1 -0.000928 0.666391 0.616025 1 S S139 1 0.749753 0.041691 0.609937 1 S S140 1 0.833098 0.166723 0.609141 1 S S141 1 0.916384 0.291736 0.609094 1 S S142 1 -0.000209 0.416543 0.610164 1 S S143 1 0.916425 0.042144 0.611656 1 S S144 1 -0.000148 0.167013 0.610390 1