# 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 0.083295 0.793016 0.378790 1 W W2 1 0.002564 0.751064 0.512566 1 W W3 1 0.083332 0.872259 0.513363 1 W W4 1 -0.000121 0.499975 0.500596 1 W W5 1 0.083334 0.624631 0.506110 1 W W6 1 0.164103 0.751062 0.512544 1 W W7 1 0.250170 0.875224 0.505544 1 W W8 1 0.000027 0.249970 0.498343 1 W W9 1 0.083333 0.375035 0.498875 1 W W10 1 0.166788 0.499975 0.500596 1 W W11 1 0.249376 0.625588 0.502067 1 W W12 1 0.331792 0.750119 0.500942 1 W W13 1 0.416574 0.874745 0.499619 1 W W14 1 0.000247 -0.000579 0.502480 1 W W15 1 0.083334 0.124794 0.499573 1 W W16 1 0.166640 0.249970 0.498343 1 W W17 1 0.249999 0.375033 0.498328 1 W W18 1 0.333168 0.500264 0.498527 1 W W19 1 0.416329 0.625174 0.498386 1 W W20 1 0.499651 0.749875 0.497627 1 W W21 1 0.583333 0.874752 0.497900 1 W W22 1 0.166421 -0.000576 0.502485 1 W W23 1 0.249844 0.124851 0.498975 1 W W24 1 0.333273 0.249988 0.497874 1 W W25 1 0.416606 0.375130 0.497532 1 W W26 1 0.499927 0.500147 0.497405 1 W W27 1 0.583333 0.625059 0.497251 1 W W28 1 0.667016 0.749875 0.497626 1 W W29 1 0.750094 0.874745 0.499619 1 W W30 1 0.333257 -0.000018 0.500370 1 W W31 1 0.416622 0.124991 0.498310 1 W W32 1 0.499986 0.250049 0.497492 1 W W33 1 0.583333 0.375106 0.497236 1 W W34 1 0.666740 0.500147 0.497405 1 W W35 1 0.750338 0.625175 0.498386 1 W W36 1 0.834877 0.750120 0.500940 1 W W37 1 0.916496 0.875225 0.505545 1 W W38 1 0.499940 -0.000178 0.498537 1 W W39 1 0.583333 0.124945 0.497964 1 W W40 1 0.666681 0.250050 0.497492 1 W W41 1 0.750061 0.375130 0.497532 1 W W42 1 0.833498 0.500263 0.498527 1 W W43 1 0.917290 0.625585 0.502069 1 W W44 1 0.666728 -0.000178 0.498537 1 W W45 1 0.750045 0.124991 0.498310 1 W W46 1 0.833394 0.249988 0.497873 1 W W47 1 0.916668 0.375033 0.498328 1 W W48 1 0.833411 -0.000018 0.500369 1 W W49 1 0.916824 0.124850 0.498973 1 S S50 1 0.164801 0.912562 0.395678 1 S S51 1 0.083334 0.542904 0.391922 1 S S52 1 0.163209 0.670084 0.395350 1 S S53 1 0.243174 0.792793 0.393896 1 S S54 1 0.331910 0.916095 0.391173 1 S S55 1 0.083333 0.291826 0.387711 1 S S56 1 0.166490 0.417284 0.388446 1 S S57 1 0.249008 0.542977 0.389647 1 S S58 1 0.331530 0.667276 0.389668 1 S S59 1 0.414580 0.791544 0.388641 1 S S60 1 0.499410 0.916382 0.387861 1 S S61 1 0.083334 0.040288 0.390687 1 S S62 1 0.166407 0.166199 0.388143 1 S S63 1 0.249799 0.291703 0.387347 1 S S64 1 0.332931 0.417077 0.387352 1 S S65 1 0.416069 0.542020 0.387290 1 S S66 1 0.499400 0.666678 0.386874 1 S S67 1 0.583333 0.791529 0.386937 1 S S68 1 0.667257 0.916382 0.387861 1 S S69 1 0.249041 0.040483 0.389839 1 S S70 1 0.332965 0.166280 0.387624 1 S S71 1 0.416468 0.291661 0.386859 1 S S72 1 0.499838 0.416796 0.386604 1 S S73 1 0.583333 0.541750 0.386543 1 S S74 1 0.667267 0.666678 0.386874 1 S S75 1 0.752087 0.791544 0.388639 1 S S76 1 0.834757 0.916095 0.391171 1 S S77 1 0.416049 0.041247 0.388322 1 S S78 1 0.499874 0.166435 0.387156 1 S S79 1 0.583333 0.291641 0.386623 1 S S80 1 0.666829 0.416796 0.386604 1 S S81 1 0.750598 0.542020 0.387290 1 S S82 1 0.835138 0.667276 0.389667 1 S S83 1 0.923503 0.792798 0.393896 1 S S84 1 0.001866 0.912555 0.395669 1 S S85 1 0.583334 0.041327 0.387655 1 S S86 1 0.666793 0.166435 0.387156 1 S S87 1 0.750199 0.291661 0.386859 1 S S88 1 0.833735 0.417077 0.387352 1 S S89 1 0.917658 0.542975 0.389647 1 S S90 1 0.003459 0.670082 0.395363 1 S S91 1 0.750618 0.041247 0.388321 1 S S92 1 0.833702 0.166280 0.387623 1 S S93 1 0.916868 0.291703 0.387346 1 S S94 1 0.000176 0.417284 0.388447 1 S S95 1 0.917626 0.040482 0.389836 1 S S96 1 0.000260 0.166199 0.388142 1 S S97 1 0.083335 0.791579 0.627912 1 S S98 1 0.168942 0.918214 0.617303 1 S S99 1 0.083335 0.539512 0.612987 1 S S100 1 0.167106 0.664346 0.617572 1 S S101 1 0.252121 0.792281 0.616924 1 S S102 1 0.335536 0.917389 0.612544 1 S S103 1 0.083333 0.291517 0.609166 1 S S104 1 0.166961 0.415946 0.610002 1 S S105 1 0.250714 0.541229 0.610970 1 S S106 1 0.333992 0.666599 0.610881 1 S S107 1 0.417053 0.791090 0.609680 1 S S108 1 0.500609 0.916448 0.609277 1 S S109 1 0.083332 0.042312 0.612028 1 S S110 1 0.166764 0.166972 0.609635 1 S S111 1 0.250166 0.291601 0.608858 1 S S112 1 0.333592 0.416611 0.608777 1 S S113 1 0.416977 0.541663 0.608780 1 S S114 1 0.500231 0.666625 0.608351 1 S S115 1 0.583334 0.791282 0.608177 1 S S116 1 0.666059 0.916448 0.609276 1 S S117 1 0.250339 0.042394 0.611117 1 S S118 1 0.333462 0.166913 0.609036 1 S S119 1 0.416773 0.291788 0.608308 1 S S120 1 0.500093 0.416748 0.608087 1 S S121 1 0.583333 0.541759 0.608010 1 S S122 1 0.666436 0.666625 0.608350 1 S S123 1 0.749614 0.791089 0.609678 1 S S124 1 0.831130 0.917390 0.612547 1 S S125 1 0.417241 0.042080 0.609752 1 S S126 1 0.500123 0.166916 0.608613 1 S S127 1 0.583334 0.291826 0.608118 1 S S128 1 0.666574 0.416748 0.608087 1 S S129 1 0.749689 0.541664 0.608780 1 S S130 1 0.832674 0.666599 0.610881 1 S S131 1 0.914540 0.792283 0.616927 1 S S132 1 -0.002272 0.918214 0.617303 1 S S133 1 0.583334 0.041720 0.608973 1 S S134 1 0.666544 0.166916 0.608612 1 S S135 1 0.749894 0.291788 0.608308 1 S S136 1 0.833074 0.416611 0.608777 1 S S137 1 0.915952 0.541227 0.610971 1 S S138 1 -0.000439 0.664338 0.617575 1 S S139 1 0.749427 0.042080 0.609752 1 S S140 1 0.833206 0.166912 0.609034 1 S S141 1 0.916501 0.291601 0.608858 1 S S142 1 -0.000294 0.415946 0.610002 1 S S143 1 0.916331 0.042392 0.611114 1 S S144 1 -0.000097 0.166972 0.609634 1