# generated using pymatgen data_NiW48S95 _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 NiW48S95 _chemical_formula_sum 'Ni1 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 Ni Ni1 1 0.083333 0.791665 0.384116 1 W W2 1 0.000332 0.750233 0.505322 1 W W3 1 0.083333 0.874634 0.505278 1 W W4 1 -0.000081 0.500400 0.499941 1 W W5 1 0.083333 0.625783 0.502275 1 W W6 1 0.166334 0.750233 0.505322 1 W W7 1 0.249338 0.874635 0.502232 1 W W8 1 0.000069 0.250005 0.499131 1 W W9 1 0.083333 0.375055 0.499378 1 W W10 1 0.166748 0.500400 0.499941 1 W W11 1 0.249461 0.625628 0.500516 1 W W12 1 0.332563 0.750149 0.500394 1 W W13 1 0.416416 0.874735 0.499682 1 W W14 1 0.000280 -0.000696 0.500489 1 W W15 1 0.083333 0.124864 0.499311 1 W W16 1 0.166598 0.250005 0.499131 1 W W17 1 0.249961 0.375164 0.499333 1 W W18 1 0.333157 0.500123 0.499389 1 W W19 1 0.416584 0.625133 0.499181 1 W W20 1 0.499911 0.750072 0.498857 1 W W21 1 0.583333 0.874874 0.498990 1 W W22 1 0.166387 -0.000696 0.500489 1 W W23 1 0.250015 0.124816 0.499331 1 W W24 1 0.333227 0.249919 0.499391 1 W W25 1 0.416588 0.375097 0.499508 1 W W26 1 0.499983 0.500149 0.499164 1 W W27 1 0.583333 0.625028 0.498699 1 W W28 1 0.666755 0.750072 0.498857 1 W W29 1 0.750251 0.874735 0.499682 1 W W30 1 0.332980 -0.000174 0.499889 1 W W31 1 0.416517 0.124843 0.499506 1 W W32 1 0.500058 0.249968 0.499777 1 W W33 1 0.583333 0.374974 0.499689 1 W W34 1 0.666683 0.500149 0.499164 1 W W35 1 0.750083 0.625133 0.499181 1 W W36 1 0.834103 0.750149 0.500394 1 W W37 1 0.917329 0.874635 0.502232 1 W W38 1 0.500037 -0.000161 0.499450 1 W W39 1 0.583333 0.124856 0.499673 1 W W40 1 0.666608 0.249968 0.499777 1 W W41 1 0.750079 0.375097 0.499508 1 W W42 1 0.833509 0.500123 0.499389 1 W W43 1 0.917206 0.625628 0.500516 1 W W44 1 0.666630 -0.000161 0.499450 1 W W45 1 0.750150 0.124843 0.499506 1 W W46 1 0.833440 0.249919 0.499391 1 W W47 1 0.916705 0.375164 0.499333 1 W W48 1 0.833687 -0.000174 0.499889 1 W W49 1 0.916652 0.124816 0.499331 1 S S50 1 0.165313 0.914144 0.391586 1 S S51 1 0.083333 0.542759 0.390166 1 S S52 1 0.164856 0.669027 0.391614 1 S S53 1 0.246828 0.791896 0.391590 1 S S54 1 0.332297 0.916134 0.390019 1 S S55 1 0.083333 0.291781 0.388423 1 S S56 1 0.166581 0.417109 0.388889 1 S S57 1 0.249632 0.542487 0.389248 1 S S58 1 0.332713 0.666992 0.389314 1 S S59 1 0.415686 0.791584 0.388909 1 S S60 1 0.499640 0.916512 0.388656 1 S S61 1 0.083333 0.041060 0.389357 1 S S62 1 0.166672 0.166482 0.388546 1 S S63 1 0.250017 0.291751 0.388593 1 S S64 1 0.333289 0.416786 0.388646 1 S S65 1 0.416448 0.541767 0.388531 1 S S66 1 0.499776 0.666742 0.388125 1 S S67 1 0.583333 0.791684 0.388056 1 S S68 1 0.667027 0.916512 0.388656 1 S S69 1 0.249449 0.040973 0.389186 1 S S70 1 0.333314 0.166532 0.388637 1 S S71 1 0.416741 0.291616 0.388981 1 S S72 1 0.500020 0.416608 0.388819 1 S S73 1 0.583333 0.541602 0.388190 1 S S74 1 0.666891 0.666742 0.388125 1 S S75 1 0.750981 0.791584 0.388909 1 S S76 1 0.834370 0.916134 0.390019 1 S S77 1 0.416398 0.041371 0.388961 1 S S78 1 0.499981 0.166587 0.389035 1 S S79 1 0.583333 0.291614 0.389066 1 S S80 1 0.666647 0.416608 0.388820 1 S S81 1 0.750218 0.541767 0.388531 1 S S82 1 0.833954 0.666992 0.389314 1 S S83 1 0.919839 0.791896 0.391590 1 S S84 1 0.001354 0.914144 0.391586 1 S S85 1 0.583333 0.041592 0.388745 1 S S86 1 0.666685 0.166587 0.389035 1 S S87 1 0.749926 0.291616 0.388981 1 S S88 1 0.833378 0.416786 0.388646 1 S S89 1 0.917035 0.542487 0.389248 1 S S90 1 0.001810 0.669027 0.391614 1 S S91 1 0.750269 0.041371 0.388961 1 S S92 1 0.833353 0.166532 0.388637 1 S S93 1 0.916650 0.291751 0.388593 1 S S94 1 0.000086 0.417109 0.388889 1 S S95 1 0.917218 0.040973 0.389186 1 S S96 1 -0.000005 0.166482 0.388546 1 S S97 1 0.083333 0.791689 0.615489 1 S S98 1 0.166831 0.917113 0.613965 1 S S99 1 0.083333 0.541335 0.611225 1 S S100 1 0.167076 0.666402 0.614007 1 S S101 1 0.250622 0.791540 0.614004 1 S S102 1 0.333839 0.916784 0.611159 1 S S103 1 0.083333 0.291608 0.609931 1 S S104 1 0.166637 0.416691 0.610173 1 S S105 1 0.250231 0.541828 0.610481 1 S S106 1 0.333561 0.666646 0.610513 1 S S107 1 0.416875 0.791417 0.610198 1 S S108 1 0.500114 0.916441 0.609996 1 S S109 1 0.083333 0.041795 0.610559 1 S S110 1 0.166667 0.166659 0.609850 1 S S111 1 0.249869 0.291705 0.609918 1 S S112 1 0.333248 0.416781 0.610132 1 S S113 1 0.416672 0.541800 0.609868 1 S S114 1 0.500131 0.666759 0.609526 1 S S115 1 0.583333 0.791545 0.609575 1 S S116 1 0.666553 0.916441 0.609996 1 S S117 1 0.249817 0.041742 0.610425 1 S S118 1 0.333205 0.166599 0.610127 1 S S119 1 0.416509 0.291675 0.610214 1 S S120 1 0.499937 0.416872 0.610137 1 S S121 1 0.583333 0.541892 0.609707 1 S S122 1 0.666535 0.666760 0.609526 1 S S123 1 0.749792 0.791417 0.610198 1 S S124 1 0.832828 0.916784 0.611159 1 S S125 1 0.416699 0.041507 0.610226 1 S S126 1 0.499888 0.166492 0.610330 1 S S127 1 0.583333 0.291688 0.610597 1 S S128 1 0.666730 0.416872 0.610137 1 S S129 1 0.749995 0.541800 0.609867 1 S S130 1 0.833106 0.666646 0.610513 1 S S131 1 0.916045 0.791540 0.614004 1 S S132 1 -0.000164 0.917113 0.613965 1 S S133 1 0.583333 0.041468 0.610278 1 S S134 1 0.666779 0.166492 0.610330 1 S S135 1 0.750158 0.291675 0.610214 1 S S136 1 0.833419 0.416781 0.610132 1 S S137 1 0.916436 0.541828 0.610481 1 S S138 1 -0.000409 0.666402 0.614007 1 S S139 1 0.749968 0.041507 0.610226 1 S S140 1 0.833462 0.166599 0.610127 1 S S141 1 0.916798 0.291705 0.609918 1 S S142 1 0.000029 0.416691 0.610174 1 S S143 1 0.916849 0.041742 0.610425 1 S S144 1 -0.000001 0.166659 0.609850 1