# generated using pymatgen data_CrW48S95 _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 CrW48S95 _chemical_formula_sum 'Cr1 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 Cr Cr1 1 0.083333 0.791662 0.350602 1 W W2 1 0.002267 0.751246 0.508777 1 W W3 1 0.083333 0.872677 0.508798 1 W W4 1 0.000007 0.500846 0.500509 1 W W5 1 0.083333 0.626874 0.504244 1 W W6 1 0.164399 0.751246 0.508777 1 W W7 1 0.248386 0.874144 0.503943 1 W W8 1 0.000071 0.250106 0.498868 1 W W9 1 0.083333 0.375553 0.499403 1 W W10 1 0.166660 0.500846 0.500509 1 W W11 1 0.249452 0.626025 0.500955 1 W W12 1 0.332298 0.750054 0.500638 1 W W13 1 0.416198 0.874557 0.500119 1 W W14 1 0.000551 -0.000911 0.500976 1 W W15 1 0.083333 0.124711 0.499175 1 W W16 1 0.166596 0.250106 0.498867 1 W W17 1 0.249880 0.375401 0.499183 1 W W18 1 0.333104 0.500598 0.499158 1 W W19 1 0.416424 0.625252 0.498836 1 W W20 1 0.499656 0.749908 0.498654 1 W W21 1 0.583333 0.874654 0.499236 1 W W22 1 0.166115 -0.000911 0.500976 1 W W23 1 0.249638 0.124557 0.499191 1 W W24 1 0.333133 0.249919 0.498992 1 W W25 1 0.416553 0.375159 0.498894 1 W W26 1 0.499927 0.500191 0.498495 1 W W27 1 0.583333 0.625137 0.498179 1 W W28 1 0.667011 0.749908 0.498654 1 W W29 1 0.750468 0.874558 0.500119 1 W W30 1 0.332765 -0.000477 0.500358 1 W W31 1 0.416423 0.124604 0.499391 1 W W32 1 0.499900 0.249806 0.499096 1 W W33 1 0.583333 0.375023 0.498762 1 W W34 1 0.666740 0.500191 0.498495 1 W W35 1 0.750242 0.625251 0.498837 1 W W36 1 0.834368 0.750054 0.500638 1 W W37 1 0.918281 0.874144 0.503943 1 W W38 1 0.499772 -0.000501 0.499758 1 W W39 1 0.583333 0.124579 0.499491 1 W W40 1 0.666766 0.249806 0.499096 1 W W41 1 0.750114 0.375159 0.498893 1 W W42 1 0.833562 0.500598 0.499158 1 W W43 1 0.917215 0.626025 0.500955 1 W W44 1 0.666895 -0.000501 0.499759 1 W W45 1 0.750244 0.124604 0.499391 1 W W46 1 0.833533 0.249919 0.498992 1 W W47 1 0.916787 0.375401 0.499182 1 W W48 1 0.833902 -0.000477 0.500359 1 W W49 1 0.917029 0.124557 0.499191 1 S S50 1 0.164361 0.912755 0.393221 1 S S51 1 0.083333 0.543929 0.391392 1 S S52 1 0.163889 0.670452 0.393311 1 S S53 1 0.244972 0.791933 0.393094 1 S S54 1 0.331395 0.915580 0.391027 1 S S55 1 0.083333 0.292152 0.388397 1 S S56 1 0.166506 0.417742 0.389045 1 S S57 1 0.249219 0.543018 0.389441 1 S S58 1 0.332265 0.667242 0.389222 1 S S59 1 0.415264 0.791626 0.388934 1 S S60 1 0.499456 0.916217 0.388984 1 S S61 1 0.083333 0.040584 0.389517 1 S S62 1 0.166583 0.166408 0.388339 1 S S63 1 0.249910 0.291950 0.388371 1 S S64 1 0.333082 0.417156 0.388482 1 S S65 1 0.416256 0.541974 0.388043 1 S S66 1 0.499631 0.666831 0.387661 1 S S67 1 0.583333 0.791613 0.388116 1 S S68 1 0.667211 0.916217 0.388984 1 S S69 1 0.249233 0.040437 0.389396 1 S S70 1 0.333089 0.166225 0.388601 1 S S71 1 0.416552 0.291573 0.388449 1 S S72 1 0.499901 0.416678 0.388090 1 S S73 1 0.583333 0.541760 0.387622 1 S S74 1 0.667036 0.666831 0.387661 1 S S75 1 0.751402 0.791626 0.388935 1 S S76 1 0.835272 0.915580 0.391027 1 S S77 1 0.416123 0.040913 0.389192 1 S S78 1 0.499891 0.166169 0.388783 1 S S79 1 0.583333 0.291414 0.388461 1 S S80 1 0.666766 0.416678 0.388090 1 S S81 1 0.750410 0.541974 0.388043 1 S S82 1 0.834402 0.667241 0.389222 1 S S83 1 0.921695 0.791933 0.393094 1 S S84 1 0.002306 0.912755 0.393221 1 S S85 1 0.583333 0.041050 0.389096 1 S S86 1 0.666776 0.166169 0.388783 1 S S87 1 0.750114 0.291573 0.388449 1 S S88 1 0.833584 0.417156 0.388481 1 S S89 1 0.917448 0.543018 0.389441 1 S S90 1 0.002778 0.670452 0.393311 1 S S91 1 0.750544 0.040914 0.389192 1 S S92 1 0.833577 0.166225 0.388601 1 S S93 1 0.916757 0.291950 0.388371 1 S S94 1 0.000161 0.417742 0.389045 1 S S95 1 0.917434 0.040437 0.389396 1 S S96 1 0.000084 0.166408 0.388339 1 S S97 1 0.083333 0.791691 0.621480 1 S S98 1 0.166325 0.917256 0.615740 1 S S99 1 0.083333 0.541690 0.612144 1 S S100 1 0.167606 0.666817 0.615856 1 S S101 1 0.250620 0.791048 0.615608 1 S S102 1 0.333664 0.916569 0.611839 1 S S103 1 0.083333 0.291837 0.609576 1 S S104 1 0.166749 0.416935 0.610329 1 S S105 1 0.250365 0.542185 0.610890 1 S S106 1 0.333742 0.666704 0.610742 1 S S107 1 0.416723 0.791160 0.610436 1 S S108 1 0.500060 0.916121 0.610357 1 S S109 1 0.083333 0.041840 0.610930 1 S S110 1 0.166532 0.166720 0.609642 1 S S111 1 0.249881 0.291819 0.609572 1 S S112 1 0.333353 0.417023 0.609651 1 S S113 1 0.416818 0.541938 0.609497 1 S S114 1 0.500111 0.666624 0.609227 1 S S115 1 0.583333 0.791197 0.609438 1 S S116 1 0.666607 0.916121 0.610357 1 S S117 1 0.249581 0.041619 0.610797 1 S S118 1 0.332999 0.166502 0.609728 1 S S119 1 0.416518 0.291700 0.609529 1 S S120 1 0.500015 0.416886 0.609313 1 S S121 1 0.583333 0.541901 0.609002 1 S S122 1 0.666555 0.666624 0.609228 1 S S123 1 0.749943 0.791160 0.610436 1 S S124 1 0.833002 0.916569 0.611840 1 S S125 1 0.416504 0.041403 0.610464 1 S S126 1 0.499853 0.166430 0.609888 1 S S127 1 0.583333 0.291645 0.609528 1 S S128 1 0.666651 0.416886 0.609312 1 S S129 1 0.749849 0.541937 0.609497 1 S S130 1 0.832925 0.666704 0.610742 1 S S131 1 0.916046 0.791048 0.615608 1 S S132 1 0.000341 0.917256 0.615740 1 S S133 1 0.583333 0.041218 0.610247 1 S S134 1 0.666814 0.166430 0.609888 1 S S135 1 0.750148 0.291700 0.609529 1 S S136 1 0.833313 0.417023 0.609651 1 S S137 1 0.916302 0.542185 0.610890 1 S S138 1 -0.000940 0.666817 0.615856 1 S S139 1 0.750162 0.041403 0.610464 1 S S140 1 0.833667 0.166503 0.609728 1 S S141 1 0.916786 0.291819 0.609572 1 S S142 1 -0.000082 0.416935 0.610328 1 S S143 1 0.917086 0.041619 0.610797 1 S S144 1 0.000135 0.166720 0.609642 1