# generated using pymatgen data_HfW48S95 _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 HfW48S95 _chemical_formula_sum 'Hf1 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 Hf Hf1 1 0.083311 0.763944 0.366710 1 W W2 1 0.998519 0.752141 0.516736 1 W W3 1 0.083337 0.870569 0.511093 1 W W4 1 0.000034 0.501619 0.499152 1 W W5 1 0.083332 0.626197 0.504859 1 W W6 1 0.168143 0.752148 0.516716 1 W W7 1 0.248799 0.873913 0.507386 1 W W8 1 0.000258 0.250447 0.497157 1 W W9 1 0.083333 0.376154 0.497505 1 W W10 1 0.166631 0.501618 0.499145 1 W W11 1 0.250203 0.626350 0.502022 1 W W12 1 0.332413 0.750124 0.503800 1 W W13 1 0.416532 0.874731 0.502332 1 W W14 1 0.000577 0.998815 0.501968 1 W W15 1 0.083334 0.125067 0.498739 1 W W16 1 0.166410 0.250446 0.497155 1 W W17 1 0.249963 0.375808 0.496876 1 W W18 1 0.333210 0.500864 0.497661 1 W W19 1 0.416561 0.625356 0.499477 1 W W20 1 0.499954 0.749752 0.500592 1 W W21 1 0.583335 0.874925 0.500915 1 W W22 1 0.166093 0.998815 0.501968 1 W W23 1 0.249508 0.124612 0.498298 1 W W24 1 0.332988 0.250335 0.496428 1 W W25 1 0.416344 0.375442 0.495926 1 W W26 1 0.500110 0.500285 0.496797 1 W W27 1 0.583332 0.625181 0.498623 1 W W28 1 0.666713 0.749752 0.500595 1 W W29 1 0.750137 0.874732 0.502334 1 W W30 1 0.332802 0.000041 0.501009 1 W W31 1 0.416262 0.124797 0.497646 1 W W32 1 0.499939 0.250045 0.495804 1 W W33 1 0.583333 0.375362 0.495521 1 W W34 1 0.666555 0.500285 0.496803 1 W W35 1 0.750103 0.625357 0.499488 1 W W36 1 0.834254 0.750123 0.503809 1 W W37 1 0.917870 0.873912 0.507390 1 W W38 1 0.499786 0.999557 0.499759 1 W W39 1 0.583334 0.124936 0.497261 1 W W40 1 0.666730 0.250044 0.495807 1 W W41 1 0.750323 0.375442 0.495933 1 W W42 1 0.833454 0.500862 0.497673 1 W W43 1 0.916458 0.626347 0.502038 1 W W44 1 0.666883 0.999557 0.499759 1 W W45 1 0.750407 0.124797 0.497647 1 W W46 1 0.833680 0.250335 0.496432 1 W W47 1 0.916704 0.375808 0.496882 1 W W48 1 0.833867 0.000041 0.501010 1 W W49 1 0.917161 0.124611 0.498299 1 S S50 1 0.164422 0.911626 0.395904 1 S S51 1 0.083330 0.544718 0.390047 1 S S52 1 0.164162 0.671613 0.391820 1 S S53 1 0.245266 0.792390 0.396047 1 S S54 1 0.331177 0.915286 0.393475 1 S S55 1 0.083333 0.292658 0.386702 1 S S56 1 0.166500 0.418575 0.387281 1 S S57 1 0.249428 0.544151 0.388810 1 S S58 1 0.332693 0.668180 0.390729 1 S S59 1 0.415238 0.791604 0.391621 1 S S60 1 0.499257 0.915734 0.390223 1 S S61 1 0.083334 0.040091 0.390313 1 S S62 1 0.166423 0.166218 0.387449 1 S S63 1 0.249406 0.292214 0.386271 1 S S64 1 0.332795 0.417928 0.386104 1 S S65 1 0.416394 0.542801 0.387185 1 S S66 1 0.499616 0.667287 0.388634 1 S S67 1 0.583334 0.791748 0.390066 1 S S68 1 0.667412 0.915734 0.390223 1 S S69 1 0.248886 0.039838 0.389685 1 S S70 1 0.332605 0.166119 0.387033 1 S S71 1 0.416302 0.291781 0.385583 1 S S72 1 0.499651 0.417301 0.385417 1 S S73 1 0.583334 0.542633 0.386530 1 S S74 1 0.667052 0.667286 0.388638 1 S S75 1 0.751431 0.791603 0.391625 1 S S76 1 0.835492 0.915286 0.393477 1 S S77 1 0.416028 0.040383 0.388859 1 S S78 1 0.499581 0.165922 0.386454 1 S S79 1 0.583335 0.291796 0.385235 1 S S80 1 0.667019 0.417302 0.385420 1 S S81 1 0.750273 0.542802 0.387194 1 S S82 1 0.833971 0.668179 0.390740 1 S S83 1 0.921406 0.792387 0.396055 1 S S84 1 0.002248 0.911622 0.395907 1 S S85 1 0.583334 0.040555 0.388532 1 S S86 1 0.667087 0.165922 0.386455 1 S S87 1 0.750367 0.291782 0.385587 1 S S88 1 0.833871 0.417929 0.386112 1 S S89 1 0.917233 0.544150 0.388821 1 S S90 1 0.002493 0.671605 0.391831 1 S S91 1 0.750641 0.040383 0.388859 1 S S92 1 0.834065 0.166120 0.387037 1 S S93 1 0.917262 0.292216 0.386277 1 S S94 1 0.000164 0.418576 0.387285 1 S S95 1 0.917784 0.039838 0.389686 1 S S96 1 0.000245 0.166219 0.387450 1 S S97 1 0.083335 0.791410 0.627521 1 S S98 1 0.165747 0.917508 0.617556 1 S S99 1 0.083335 0.541398 0.611591 1 S S100 1 0.166907 0.664371 0.617922 1 S S101 1 0.254112 0.792956 0.621881 1 S S102 1 0.334247 0.917799 0.613789 1 S S103 1 0.083335 0.292529 0.607744 1 S S104 1 0.166972 0.417246 0.608312 1 S S105 1 0.250708 0.541962 0.610270 1 S S106 1 0.334030 0.665934 0.612704 1 S S107 1 0.417719 0.791229 0.612817 1 S S108 1 0.500266 0.916862 0.611821 1 S S109 1 0.083334 0.042497 0.611112 1 S S110 1 0.166671 0.167324 0.608555 1 S S111 1 0.249906 0.292235 0.607211 1 S S112 1 0.333507 0.417053 0.607372 1 S S113 1 0.417101 0.541260 0.608622 1 S S114 1 0.500239 0.666067 0.610438 1 S S115 1 0.583333 0.791432 0.611327 1 S S116 1 0.666402 0.916862 0.611821 1 S S117 1 0.249492 0.042219 0.611035 1 S S118 1 0.333086 0.167281 0.607692 1 S S119 1 0.416732 0.291982 0.606292 1 S S120 1 0.499952 0.416580 0.606485 1 S S121 1 0.583331 0.541347 0.608097 1 S S122 1 0.666421 0.666068 0.610445 1 S S123 1 0.748946 0.791231 0.612821 1 S S124 1 0.832421 0.917800 0.613791 1 S S125 1 0.416829 0.042344 0.609984 1 S S126 1 0.499857 0.167110 0.607135 1 S S127 1 0.583334 0.292043 0.605920 1 S S128 1 0.666712 0.416579 0.606489 1 S S129 1 0.749561 0.541259 0.608631 1 S S130 1 0.832633 0.665935 0.612719 1 S S131 1 0.912552 0.792959 0.621890 1 S S132 1 0.000924 0.917507 0.617556 1 S S133 1 0.583334 0.042253 0.609175 1 S S134 1 0.666811 0.167109 0.607136 1 S S135 1 0.749935 0.291981 0.606297 1 S S136 1 0.833159 0.417050 0.607380 1 S S137 1 0.915957 0.541956 0.610284 1 S S138 1 0.999761 0.664364 0.617936 1 S S139 1 0.749839 0.042344 0.609984 1 S S140 1 0.833583 0.167279 0.607694 1 S S141 1 0.916762 0.292234 0.607215 1 S S142 1 0.999696 0.417245 0.608316 1 S S143 1 0.917178 0.042218 0.611035 1 S S144 1 0.999998 0.167324 0.608555 1