# generated using pymatgen data_CaW48S95 _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 CaW48S95 _chemical_formula_sum 'Ca1 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 Ca Ca1 1 0.083324 0.776401 0.326049 1 W W2 1 0.000083 0.752766 0.513834 1 W W3 1 0.083338 0.870360 0.510680 1 W W4 1 0.000035 0.500982 0.500028 1 W W5 1 0.083333 0.627077 0.505259 1 W W6 1 0.166582 0.752770 0.513831 1 W W7 1 0.249053 0.874171 0.506106 1 W W8 1 0.000102 0.250081 0.498161 1 W W9 1 0.083333 0.375553 0.498592 1 W W10 1 0.166631 0.500982 0.500026 1 W W11 1 0.249747 0.626202 0.501807 1 W W12 1 0.332700 0.750231 0.502501 1 W W13 1 0.416414 0.874850 0.501616 1 W W14 1 0.000675 -0.001343 0.501399 1 W W15 1 0.083333 0.124623 0.498984 1 W W16 1 0.166565 0.250081 0.498161 1 W W17 1 0.249851 0.375432 0.498104 1 W W18 1 0.333130 0.500576 0.498467 1 W W19 1 0.416632 0.625243 0.499329 1 W W20 1 0.499869 0.750050 0.499929 1 W W21 1 0.583333 0.874986 0.500429 1 W W22 1 0.165993 -0.001342 0.501399 1 W W23 1 0.249617 0.124550 0.498870 1 W W24 1 0.333099 0.250031 0.497769 1 W W25 1 0.416514 0.375227 0.497325 1 W W26 1 0.499955 0.500191 0.497633 1 W W27 1 0.583333 0.625108 0.498617 1 W W28 1 0.666797 0.750050 0.499930 1 W W29 1 0.750253 0.874849 0.501616 1 W W30 1 0.332887 -0.000250 0.500976 1 W W31 1 0.416443 0.124903 0.498708 1 W W32 1 0.499887 0.250054 0.497389 1 W W33 1 0.583333 0.375135 0.496987 1 W W34 1 0.666711 0.500191 0.497633 1 W W35 1 0.750034 0.625242 0.499330 1 W W36 1 0.833967 0.750230 0.502501 1 W W37 1 0.917615 0.874170 0.506105 1 W W38 1 0.499837 -0.000099 0.500129 1 W W39 1 0.583334 0.124959 0.498579 1 W W40 1 0.666779 0.250054 0.497388 1 W W41 1 0.750152 0.375226 0.497324 1 W W42 1 0.833536 0.500576 0.498468 1 W W43 1 0.916919 0.626201 0.501808 1 W W44 1 0.666830 -0.000099 0.500128 1 W W45 1 0.750224 0.124904 0.498708 1 W W46 1 0.833568 0.250030 0.497768 1 W W47 1 0.916816 0.375432 0.498104 1 W W48 1 0.833780 -0.000251 0.500975 1 W W49 1 0.917051 0.124550 0.498870 1 S S50 1 0.164166 0.911305 0.394925 1 S S51 1 0.083333 0.544617 0.391439 1 S S52 1 0.164294 0.672150 0.395146 1 S S53 1 0.245268 0.792331 0.395090 1 S S54 1 0.331480 0.915555 0.392487 1 S S55 1 0.083333 0.292088 0.387614 1 S S56 1 0.166388 0.417947 0.388223 1 S S57 1 0.249216 0.543505 0.389348 1 S S58 1 0.332489 0.667704 0.390421 1 S S59 1 0.415418 0.791857 0.390577 1 S S60 1 0.499436 0.916330 0.390027 1 S S61 1 0.083333 0.040096 0.389794 1 S S62 1 0.166486 0.166182 0.387917 1 S S63 1 0.249691 0.291925 0.387281 1 S S64 1 0.332880 0.417369 0.387216 1 S S65 1 0.416274 0.542372 0.387621 1 S S66 1 0.499727 0.667167 0.388439 1 S S67 1 0.583333 0.791892 0.389342 1 S S68 1 0.667231 0.916330 0.390026 1 S S69 1 0.249153 0.040047 0.389703 1 S S70 1 0.332898 0.166103 0.387754 1 S S71 1 0.416335 0.291662 0.386712 1 S S72 1 0.499802 0.416978 0.386500 1 S S73 1 0.583333 0.542146 0.387098 1 S S74 1 0.666939 0.667167 0.388440 1 S S75 1 0.751249 0.791856 0.390578 1 S S76 1 0.835188 0.915554 0.392487 1 S S77 1 0.416098 0.040877 0.389265 1 S S78 1 0.499837 0.166189 0.387494 1 S S79 1 0.583333 0.291571 0.386472 1 S S80 1 0.666864 0.416978 0.386500 1 S S81 1 0.750393 0.542372 0.387622 1 S S82 1 0.834177 0.667703 0.390424 1 S S83 1 0.921399 0.792329 0.395092 1 S S84 1 0.002506 0.911304 0.394927 1 S S85 1 0.583334 0.041050 0.388960 1 S S86 1 0.666830 0.166188 0.387494 1 S S87 1 0.750332 0.291662 0.386711 1 S S88 1 0.833787 0.417369 0.387216 1 S S89 1 0.917450 0.543504 0.389350 1 S S90 1 0.002371 0.672148 0.395146 1 S S91 1 0.750569 0.040877 0.389265 1 S S92 1 0.833769 0.166103 0.387755 1 S S93 1 0.916976 0.291925 0.387282 1 S S94 1 0.000278 0.417947 0.388224 1 S S95 1 0.917514 0.040046 0.389703 1 S S96 1 0.000181 0.166182 0.387917 1 S S97 1 0.083333 0.791130 0.625738 1 S S98 1 0.165889 0.917158 0.616709 1 S S99 1 0.083334 0.541565 0.611941 1 S S100 1 0.167546 0.665844 0.617297 1 S S101 1 0.252609 0.791729 0.619125 1 S S102 1 0.334133 0.917321 0.613426 1 S S103 1 0.083333 0.291868 0.608940 1 S S104 1 0.166814 0.416825 0.609507 1 S S105 1 0.250519 0.541845 0.610610 1 S S106 1 0.334065 0.666247 0.611742 1 S S107 1 0.417373 0.791385 0.611960 1 S S108 1 0.500258 0.916852 0.611438 1 S S109 1 0.083333 0.041862 0.610937 1 S S110 1 0.166555 0.166848 0.609276 1 S S111 1 0.250010 0.291867 0.608627 1 S S112 1 0.333493 0.416812 0.608564 1 S S113 1 0.416943 0.541464 0.609140 1 S S114 1 0.500258 0.666393 0.609998 1 S S115 1 0.583333 0.791490 0.610751 1 S S116 1 0.666409 0.916852 0.611438 1 S S117 1 0.249410 0.041860 0.610920 1 S S118 1 0.333070 0.166898 0.609001 1 S S119 1 0.416625 0.291863 0.608087 1 S S120 1 0.500060 0.416631 0.607933 1 S S121 1 0.583333 0.541431 0.608659 1 S S122 1 0.666408 0.666393 0.609999 1 S S123 1 0.749294 0.791385 0.611961 1 S S124 1 0.832535 0.917321 0.613425 1 S S125 1 0.416649 0.042197 0.610597 1 S S126 1 0.499942 0.167094 0.608831 1 S S127 1 0.583333 0.291870 0.607815 1 S S128 1 0.666607 0.416631 0.607934 1 S S129 1 0.749723 0.541464 0.609141 1 S S130 1 0.832601 0.666246 0.611744 1 S S131 1 0.914057 0.791730 0.619126 1 S S132 1 0.000780 0.917157 0.616708 1 S S133 1 0.583334 0.042099 0.610283 1 S S134 1 0.666725 0.167094 0.608831 1 S S135 1 0.750042 0.291863 0.608087 1 S S136 1 0.833173 0.416812 0.608564 1 S S137 1 0.916147 0.541844 0.610612 1 S S138 1 -0.000879 0.665841 0.617300 1 S S139 1 0.750018 0.042197 0.610597 1 S S140 1 0.833597 0.166898 0.609001 1 S S141 1 0.916656 0.291867 0.608627 1 S S142 1 -0.000148 0.416825 0.609507 1 S S143 1 0.917258 0.041859 0.610919 1 S S144 1 0.000112 0.166848 0.609276 1