# generated using pymatgen data_W48S95I _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 W48S95I _chemical_formula_sum 'W48 S95 I1' _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 W W1 1 -0.002318 0.748851 0.491839 1 W W2 1 0.083333 0.877363 0.491769 1 W W3 1 -0.000107 0.500138 0.500043 1 W W4 1 0.083333 0.625167 0.496237 1 W W5 1 0.168985 0.748851 0.491839 1 W W6 1 0.249859 0.874934 0.496380 1 W W7 1 0.000003 0.250252 0.501682 1 W W8 1 0.083333 0.375233 0.501334 1 W W9 1 0.166774 0.500138 0.500043 1 W W10 1 0.250729 0.624543 0.498456 1 W W11 1 0.334151 0.749671 0.498600 1 W W12 1 0.416659 0.874840 0.500337 1 W W13 1 -0.000105 0.000822 0.498252 1 W W14 1 0.083333 0.125410 0.500483 1 W W15 1 0.166664 0.250252 0.501682 1 W W16 1 0.250037 0.375153 0.501802 1 W W17 1 0.333554 0.499883 0.501406 1 W W18 1 0.416968 0.624822 0.501004 1 W W19 1 0.500187 0.749849 0.501433 1 W W20 1 0.583333 0.874845 0.501582 1 W W21 1 0.166772 0.000822 0.498252 1 W W22 1 0.250022 0.125274 0.501146 1 W W23 1 0.333320 0.250089 0.502295 1 W W24 1 0.416712 0.374979 0.502551 1 W W25 1 0.500080 0.499927 0.502358 1 W W26 1 0.583333 0.624878 0.502019 1 W W27 1 0.666479 0.749849 0.501433 1 W W28 1 0.750007 0.874840 0.500337 1 W W29 1 0.333203 0.000018 0.500190 1 W W30 1 0.416589 0.124941 0.501977 1 W W31 1 0.499997 0.249913 0.502717 1 W W32 1 0.583333 0.374927 0.502816 1 W W33 1 0.666587 0.499927 0.502358 1 W W34 1 0.749699 0.624821 0.501004 1 W W35 1 0.832516 0.749671 0.498600 1 W W36 1 0.916808 0.874934 0.496380 1 W W37 1 0.499942 -0.000155 0.501605 1 W W38 1 0.583333 0.124848 0.502350 1 W W39 1 0.666670 0.249913 0.502718 1 W W40 1 0.749954 0.374979 0.502552 1 W W41 1 0.833113 0.499883 0.501407 1 W W42 1 0.915937 0.624543 0.498456 1 W W43 1 0.666725 -0.000155 0.501605 1 W W44 1 0.750078 0.124941 0.501977 1 W W45 1 0.833347 0.250089 0.502296 1 W W46 1 0.916630 0.375153 0.501802 1 W W47 1 0.833464 0.000018 0.500190 1 W W48 1 0.916645 0.125274 0.501146 1 S S49 1 0.168835 0.919590 0.384855 1 S S50 1 0.083333 0.540578 0.388089 1 S S51 1 0.168595 0.663627 0.384886 1 S S52 1 0.254038 0.791764 0.384987 1 S S53 1 0.334516 0.917176 0.388331 1 S S54 1 0.083333 0.291822 0.390906 1 S S55 1 0.166861 0.416350 0.390406 1 S S56 1 0.250847 0.540560 0.389219 1 S S57 1 0.334848 0.665929 0.388453 1 S S58 1 0.418127 0.791623 0.389412 1 S S59 1 0.500373 0.916711 0.390566 1 S S60 1 0.083333 0.043151 0.388100 1 S S61 1 0.166889 0.167304 0.390421 1 S S62 1 0.250237 0.291793 0.391302 1 S S63 1 0.333716 0.416359 0.391240 1 S S64 1 0.417216 0.541234 0.390879 1 S S65 1 0.500510 0.666449 0.390768 1 S S66 1 0.583333 0.791580 0.390790 1 S S67 1 0.666293 0.916711 0.390566 1 S S68 1 0.250823 0.042807 0.389136 1 S S69 1 0.333651 0.167060 0.391168 1 S S70 1 0.416852 0.291668 0.391940 1 S S71 1 0.500146 0.416492 0.391949 1 S S72 1 0.583333 0.541448 0.391548 1 S S73 1 0.666157 0.666449 0.390768 1 S S74 1 0.748539 0.791623 0.389412 1 S S75 1 0.832150 0.917176 0.388331 1 S S76 1 0.417051 0.041930 0.390662 1 S S77 1 0.500108 0.166737 0.391779 1 S S78 1 0.583333 0.291610 0.392188 1 S S79 1 0.666520 0.416492 0.391949 1 S S80 1 0.749450 0.541234 0.390880 1 S S81 1 0.831818 0.665929 0.388454 1 S S82 1 0.912628 0.791764 0.384987 1 S S83 1 -0.002168 0.919590 0.384855 1 S S84 1 0.583333 0.041731 0.391260 1 S S85 1 0.666559 0.166737 0.391779 1 S S86 1 0.749814 0.291668 0.391941 1 S S87 1 0.832951 0.416359 0.391242 1 S S88 1 0.915819 0.540560 0.389219 1 S S89 1 -0.001929 0.663627 0.384887 1 S S90 1 0.749616 0.041930 0.390662 1 S S91 1 0.833015 0.167060 0.391168 1 S S92 1 0.916430 0.291793 0.391302 1 S S93 1 -0.000194 0.416350 0.390406 1 S S94 1 0.915844 0.042807 0.389136 1 S S95 1 -0.000222 0.167304 0.390421 1 S S96 1 0.083333 0.791707 0.596829 1 S S97 1 0.165319 0.915983 0.606278 1 S S98 1 0.083333 0.543084 0.609469 1 S S99 1 0.166525 0.668040 0.606319 1 S S100 1 0.248524 0.791070 0.606425 1 S S101 1 0.331925 0.915969 0.609672 1 S S102 1 0.083333 0.292014 0.612288 1 S S103 1 0.166493 0.417386 0.611788 1 S S104 1 0.249726 0.542229 0.610920 1 S S105 1 0.332845 0.666861 0.610375 1 S S106 1 0.416018 0.791510 0.611146 1 S S107 1 0.499523 0.916311 0.611969 1 S S108 1 0.083334 0.041339 0.609951 1 S S109 1 0.166475 0.166592 0.611873 1 S S110 1 0.249796 0.291882 0.612651 1 S S111 1 0.333126 0.416929 0.612713 1 S S112 1 0.416443 0.541885 0.612438 1 S S113 1 0.499763 0.666656 0.612405 1 S S114 1 0.583333 0.791559 0.612430 1 S S115 1 0.667143 0.916311 0.611969 1 S S116 1 0.249488 0.041283 0.610792 1 S S117 1 0.333059 0.166468 0.612559 1 S S118 1 0.416526 0.291623 0.613215 1 S S119 1 0.499920 0.416732 0.613295 1 S S120 1 0.583333 0.541745 0.613068 1 S S121 1 0.666904 0.666656 0.612405 1 S S122 1 0.750648 0.791510 0.611146 1 S S123 1 0.834742 0.915969 0.609672 1 S S124 1 0.416105 0.041154 0.611969 1 S S125 1 0.499837 0.166320 0.613003 1 S S126 1 0.583333 0.291531 0.613407 1 S S127 1 0.666746 0.416732 0.613296 1 S S128 1 0.750223 0.541885 0.612439 1 S S129 1 0.833822 0.666861 0.610375 1 S S130 1 0.918143 0.791070 0.606426 1 S S131 1 0.001348 0.915983 0.606278 1 S S132 1 0.583333 0.041217 0.612541 1 S S133 1 0.666830 0.166321 0.613003 1 S S134 1 0.750140 0.291622 0.613215 1 S S135 1 0.833540 0.416928 0.612713 1 S S136 1 0.916940 0.542229 0.610921 1 S S137 1 0.000141 0.668040 0.606319 1 S S138 1 0.750562 0.041154 0.611969 1 S S139 1 0.833607 0.166468 0.612559 1 S S140 1 0.916871 0.291882 0.612651 1 S S141 1 0.000174 0.417386 0.611788 1 S S142 1 0.917179 0.041283 0.610792 1 S S143 1 0.000192 0.166591 0.611873 1 I I144 1 0.083333 0.791671 0.348058 1