# 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 0.792024 0.386207 1 W W2 1 0.002244 0.751057 0.512228 1 W W3 1 0.083333 0.872924 0.512492 1 W W4 1 -0.000211 0.499959 0.500278 1 W W5 1 0.083333 0.624028 0.505828 1 W W6 1 0.164422 0.751057 0.512229 1 W W7 1 0.250977 0.875444 0.505462 1 W W8 1 0.000070 0.250004 0.498153 1 W W9 1 0.083333 0.375107 0.498608 1 W W10 1 0.166878 0.499959 0.500278 1 W W11 1 0.249548 0.625436 0.502037 1 W W12 1 0.332660 0.750119 0.501657 1 W W13 1 0.416908 0.874740 0.499812 1 W W14 1 0.000178 -0.000548 0.502304 1 W W15 1 0.083333 0.124725 0.499460 1 W W16 1 0.166597 0.250004 0.498153 1 W W17 1 0.250004 0.375104 0.498076 1 W W18 1 0.333300 0.500278 0.498504 1 W W19 1 0.416391 0.625189 0.498924 1 W W20 1 0.499890 0.749794 0.498377 1 W W21 1 0.583333 0.874685 0.498331 1 W W22 1 0.166488 -0.000548 0.502304 1 W W23 1 0.249804 0.124886 0.498807 1 W W24 1 0.333222 0.249996 0.497579 1 W W25 1 0.416594 0.375190 0.497262 1 W W26 1 0.499955 0.500236 0.497585 1 W W27 1 0.583333 0.625049 0.497943 1 W W28 1 0.666777 0.749794 0.498377 1 W W29 1 0.749758 0.874740 0.499812 1 W W30 1 0.333334 0.000116 0.500107 1 W W31 1 0.416562 0.124946 0.497992 1 W W32 1 0.499947 0.250042 0.497019 1 W W33 1 0.583333 0.375200 0.496934 1 W W34 1 0.666712 0.500236 0.497584 1 W W35 1 0.750276 0.625189 0.498924 1 W W36 1 0.834006 0.750119 0.501657 1 W W37 1 0.915689 0.875444 0.505462 1 W W38 1 0.499977 -0.000229 0.498486 1 W W39 1 0.583333 0.124861 0.497596 1 W W40 1 0.666720 0.250042 0.497019 1 W W41 1 0.750073 0.375190 0.497262 1 W W42 1 0.833367 0.500278 0.498504 1 W W43 1 0.917119 0.625436 0.502037 1 W W44 1 0.666690 -0.000229 0.498486 1 W W45 1 0.750104 0.124947 0.497992 1 W W46 1 0.833445 0.249996 0.497579 1 W W47 1 0.916663 0.375104 0.498076 1 W W48 1 0.833332 0.000116 0.500107 1 W W49 1 0.916863 0.124886 0.498807 1 S S50 1 0.165422 0.913095 0.394894 1 S S51 1 0.083333 0.542606 0.391410 1 S S52 1 0.163554 0.669313 0.394941 1 S S53 1 0.245522 0.792628 0.394519 1 S S54 1 0.332444 0.916173 0.391029 1 S S55 1 0.083334 0.291859 0.387579 1 S S56 1 0.166517 0.417311 0.388171 1 S S57 1 0.249223 0.542968 0.389518 1 S S58 1 0.331905 0.667303 0.389963 1 S S59 1 0.415194 0.791431 0.389104 1 S S60 1 0.499636 0.916238 0.387958 1 S S61 1 0.083333 0.040324 0.390511 1 S S62 1 0.166355 0.166185 0.388061 1 S S63 1 0.249710 0.291748 0.387232 1 S S64 1 0.332947 0.417211 0.387216 1 S S65 1 0.416183 0.542223 0.387522 1 S S66 1 0.499520 0.666683 0.387508 1 S S67 1 0.583333 0.791391 0.387456 1 S S68 1 0.667030 0.916238 0.387958 1 S S69 1 0.249020 0.040515 0.389694 1 S S70 1 0.332861 0.166252 0.387437 1 S S71 1 0.416366 0.291724 0.386674 1 S S72 1 0.499822 0.417048 0.386611 1 S S73 1 0.583333 0.541984 0.386921 1 S S74 1 0.667147 0.666683 0.387508 1 S S75 1 0.751472 0.791431 0.389104 1 S S76 1 0.834222 0.916173 0.391029 1 S S77 1 0.416177 0.041169 0.388074 1 S S78 1 0.499821 0.166325 0.386927 1 S S79 1 0.583333 0.291725 0.386423 1 S S80 1 0.666844 0.417048 0.386611 1 S S81 1 0.750484 0.542223 0.387523 1 S S82 1 0.834762 0.667302 0.389962 1 S S83 1 0.921144 0.792628 0.394520 1 S S84 1 0.001244 0.913094 0.394894 1 S S85 1 0.583333 0.041135 0.387511 1 S S86 1 0.666846 0.166325 0.386927 1 S S87 1 0.750302 0.291723 0.386674 1 S S88 1 0.833720 0.417210 0.387216 1 S S89 1 0.917444 0.542968 0.389518 1 S S90 1 0.003113 0.669313 0.394941 1 S S91 1 0.750489 0.041169 0.388074 1 S S92 1 0.833805 0.166253 0.387437 1 S S93 1 0.916957 0.291748 0.387233 1 S S94 1 0.000150 0.417311 0.388171 1 S S95 1 0.917647 0.040515 0.389694 1 S S96 1 0.000312 0.166185 0.388061 1 S S97 1 0.083333 0.791643 0.628840 1 S S98 1 0.169344 0.918076 0.617013 1 S S99 1 0.083333 0.539173 0.612779 1 S S100 1 0.166935 0.664049 0.617010 1 S S101 1 0.252808 0.792771 0.616647 1 S S102 1 0.335930 0.917746 0.612355 1 S S103 1 0.083334 0.291602 0.608917 1 S S104 1 0.166956 0.415991 0.609717 1 S S105 1 0.250756 0.541102 0.610889 1 S S106 1 0.333967 0.666481 0.611412 1 S S107 1 0.417615 0.791321 0.610473 1 S S108 1 0.500681 0.916591 0.609590 1 S S109 1 0.083333 0.042218 0.611935 1 S S110 1 0.166747 0.166962 0.609460 1 S S111 1 0.250151 0.291648 0.608516 1 S S112 1 0.333592 0.416590 0.608551 1 S S113 1 0.416946 0.541583 0.609039 1 S S114 1 0.500247 0.666551 0.609122 1 S S115 1 0.583333 0.791353 0.609004 1 S S116 1 0.665985 0.916591 0.609590 1 S S117 1 0.250394 0.042421 0.611001 1 S S118 1 0.333461 0.166908 0.608717 1 S S119 1 0.416774 0.291784 0.607762 1 S S120 1 0.500086 0.416708 0.607809 1 S S121 1 0.583334 0.541662 0.608398 1 S S122 1 0.666420 0.666551 0.609122 1 S S123 1 0.749051 0.791321 0.610473 1 S S124 1 0.830736 0.917746 0.612355 1 S S125 1 0.417280 0.042127 0.609559 1 S S126 1 0.500102 0.166894 0.608027 1 S S127 1 0.583333 0.291810 0.607399 1 S S128 1 0.666581 0.416708 0.607808 1 S S129 1 0.749720 0.541582 0.609038 1 S S130 1 0.832699 0.666481 0.611412 1 S S131 1 0.913858 0.792770 0.616647 1 S S132 1 -0.002678 0.918076 0.617014 1 S S133 1 0.583333 0.041748 0.608770 1 S S134 1 0.666564 0.166894 0.608027 1 S S135 1 0.749894 0.291784 0.607763 1 S S136 1 0.833075 0.416590 0.608551 1 S S137 1 0.915911 0.541102 0.610889 1 S S138 1 -0.000269 0.664049 0.617010 1 S S139 1 0.749387 0.042127 0.609559 1 S S140 1 0.833206 0.166908 0.608718 1 S S141 1 0.916516 0.291647 0.608516 1 S S142 1 -0.000289 0.415991 0.609717 1 S S143 1 0.916272 0.042421 0.611002 1 S S144 1 -0.000080 0.166962 0.609460 1