# generated using pymatgen data_TaW48S95 _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 TaW48S95 _chemical_formula_sum 'Ta1 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 Ta Ta1 1 0.083334 0.764650 0.382460 1 W W2 1 0.998452 0.750151 0.521543 1 W W3 1 0.083334 0.869629 0.509858 1 W W4 1 0.999841 0.501187 0.498402 1 W W5 1 0.083334 0.625410 0.506772 1 W W6 1 0.168217 0.750151 0.521540 1 W W7 1 0.249391 0.875019 0.508867 1 W W8 1 -0.000016 0.250408 0.493799 1 W W9 1 0.083332 0.375768 0.494655 1 W W10 1 0.166825 0.501187 0.498401 1 W W11 1 0.249691 0.626536 0.504287 1 W W12 1 0.332581 0.749912 0.507447 1 W W13 1 0.416902 0.875138 0.504349 1 W W14 1 0.000380 0.998806 0.501515 1 W W15 1 0.083333 0.124791 0.496371 1 W W16 1 0.166679 0.250409 0.493798 1 W W17 1 0.249854 0.375727 0.494270 1 W W18 1 0.333291 0.500701 0.497233 1 W W19 1 0.416625 0.625362 0.501584 1 W W20 1 0.499874 0.750030 0.503499 1 W W21 1 0.583334 0.874880 0.502906 1 W W22 1 0.166287 0.998805 0.501514 1 W W23 1 0.249381 0.124793 0.496164 1 W W24 1 0.333071 0.250178 0.493537 1 W W25 1 0.416657 0.375501 0.493757 1 W W26 1 0.499955 0.500417 0.496725 1 W W27 1 0.583334 0.625039 0.500678 1 W W28 1 0.666794 0.750030 0.503499 1 W W29 1 0.749767 0.875137 0.504351 1 W W30 1 0.332999 0.000044 0.500899 1 W W31 1 0.416582 0.125109 0.495943 1 W W32 1 0.499760 0.250307 0.493241 1 W W33 1 0.583333 0.375272 0.493511 1 W W34 1 0.666712 0.500417 0.496725 1 W W35 1 0.750043 0.625362 0.501585 1 W W36 1 0.834088 0.749912 0.507450 1 W W37 1 0.917277 0.875020 0.508868 1 W W38 1 0.499679 -0.000005 0.499954 1 W W39 1 0.583333 0.124904 0.495763 1 W W40 1 0.666906 0.250308 0.493242 1 W W41 1 0.750008 0.375501 0.493758 1 W W42 1 0.833375 0.500701 0.497234 1 W W43 1 0.916976 0.626536 0.504289 1 W W44 1 0.666987 -0.000004 0.499954 1 W W45 1 0.750083 0.125109 0.495945 1 W W46 1 0.833594 0.250178 0.493539 1 W W47 1 0.916811 0.375728 0.494272 1 W W48 1 0.833668 0.000044 0.500900 1 W W49 1 0.917284 0.124793 0.496166 1 S S50 1 0.164910 0.911392 0.395919 1 S S51 1 0.083333 0.544669 0.390213 1 S S52 1 0.162869 0.671977 0.393651 1 S S53 1 0.245449 0.792021 0.400734 1 S S54 1 0.331942 0.914864 0.394396 1 S S55 1 0.083332 0.292430 0.383257 1 S S56 1 0.166472 0.418981 0.384960 1 S S57 1 0.249581 0.545095 0.389258 1 S S58 1 0.332550 0.668523 0.393522 1 S S59 1 0.414941 0.791482 0.394610 1 S S60 1 0.499632 0.915524 0.391574 1 S S61 1 0.083333 0.039088 0.389172 1 S S62 1 0.166310 0.165875 0.384622 1 S S63 1 0.249823 0.292361 0.383014 1 S S64 1 0.333036 0.418356 0.384254 1 S S65 1 0.416352 0.543682 0.387645 1 S S66 1 0.499755 0.667744 0.391157 1 S S67 1 0.583334 0.791483 0.392612 1 S S68 1 0.667039 0.915523 0.391575 1 S S69 1 0.249213 0.039413 0.388790 1 S S70 1 0.332811 0.165650 0.384598 1 S S71 1 0.416261 0.292099 0.382691 1 S S72 1 0.499942 0.418122 0.383778 1 S S73 1 0.583334 0.543221 0.387125 1 S S74 1 0.666913 0.667744 0.391158 1 S S75 1 0.751728 0.791481 0.394612 1 S S76 1 0.834726 0.914864 0.394398 1 S S77 1 0.416067 0.040183 0.388216 1 S S78 1 0.499920 0.165893 0.384295 1 S S79 1 0.583333 0.291878 0.382538 1 S S80 1 0.666724 0.418122 0.383778 1 S S81 1 0.750315 0.543682 0.387646 1 S S82 1 0.834118 0.668524 0.393524 1 S S83 1 0.921220 0.792022 0.400737 1 S S84 1 0.001757 0.911392 0.395920 1 S S85 1 0.583333 0.040026 0.387977 1 S S86 1 0.666746 0.165893 0.384296 1 S S87 1 0.750405 0.292099 0.382693 1 S S88 1 0.833630 0.418357 0.384255 1 S S89 1 0.917085 0.545095 0.389260 1 S S90 1 0.003799 0.671978 0.393651 1 S S91 1 0.750599 0.040183 0.388217 1 S S92 1 0.833854 0.165650 0.384600 1 S S93 1 0.916841 0.292361 0.383016 1 S S94 1 0.000193 0.418981 0.384961 1 S S95 1 0.917453 0.039413 0.388791 1 S S96 1 0.000354 0.165874 0.384624 1 S S97 1 0.083335 0.791514 0.630815 1 S S98 1 0.165586 0.917688 0.617185 1 S S99 1 0.083333 0.539576 0.611605 1 S S100 1 0.166669 0.662535 0.621704 1 S S101 1 0.254631 0.794320 0.624614 1 S S102 1 0.334636 0.918688 0.615189 1 S S103 1 0.083331 0.291991 0.604444 1 S S104 1 0.166797 0.416276 0.606240 1 S S105 1 0.250871 0.540931 0.610396 1 S S106 1 0.334011 0.665283 0.615468 1 S S107 1 0.417793 0.791821 0.615702 1 S S108 1 0.500602 0.917875 0.613317 1 S S109 1 0.083334 0.042843 0.609973 1 S S110 1 0.166400 0.167747 0.605905 1 S S111 1 0.250033 0.292057 0.604261 1 S S112 1 0.333482 0.416159 0.605553 1 S S113 1 0.416893 0.540539 0.609267 1 S S114 1 0.500411 0.665904 0.612844 1 S S115 1 0.583334 0.791663 0.614164 1 S S116 1 0.666066 0.917875 0.613318 1 S S117 1 0.249565 0.042984 0.610066 1 S S118 1 0.333014 0.167512 0.605488 1 S S119 1 0.416481 0.291968 0.603866 1 S S120 1 0.500144 0.416067 0.605136 1 S S121 1 0.583333 0.540486 0.608849 1 S S122 1 0.666255 0.665903 0.612844 1 S S123 1 0.748876 0.791821 0.615704 1 S S124 1 0.832032 0.918688 0.615191 1 S S125 1 0.416654 0.043351 0.609561 1 S S126 1 0.500063 0.167770 0.605311 1 S S127 1 0.583332 0.291811 0.603631 1 S S128 1 0.666522 0.416067 0.605137 1 S S129 1 0.749774 0.540539 0.609268 1 S S130 1 0.832656 0.665284 0.615471 1 S S131 1 0.912040 0.794321 0.624616 1 S S132 1 0.001083 0.917689 0.617185 1 S S133 1 0.583333 0.042940 0.609036 1 S S134 1 0.666602 0.167770 0.605312 1 S S135 1 0.750183 0.291968 0.603867 1 S S136 1 0.833184 0.416160 0.605555 1 S S137 1 0.915795 0.540931 0.610400 1 S S138 1 -0.000000 0.662534 0.621705 1 S S139 1 0.750012 0.043351 0.609562 1 S S140 1 0.833650 0.167511 0.605490 1 S S141 1 0.916632 0.292057 0.604264 1 S S142 1 0.999868 0.416276 0.606241 1 S S143 1 0.917102 0.042984 0.610068 1 S S144 1 0.000265 0.167746 0.605906 1