# generated using pymatgen data_W47S96I _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 W47S96I _chemical_formula_sum 'W47 S96 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 0.087045 0.878930 0.500002 1 W W2 1 -0.000000 0.497376 0.500000 1 W W3 1 0.083245 0.619096 0.500001 1 W W4 1 0.174986 0.751051 0.500000 1 W W5 1 0.252225 0.876178 0.500000 1 W W6 1 -0.000000 0.249778 0.500003 1 W W7 1 0.083567 0.373566 0.499999 1 W W8 1 0.167955 0.498087 0.499999 1 W W9 1 0.250102 0.624300 0.499999 1 W W10 1 0.335258 0.749754 0.499999 1 W W11 1 0.417621 0.875272 0.499999 1 W W12 1 -0.000000 0.001188 0.500005 1 W W13 1 0.083478 0.125352 0.500004 1 W W14 1 0.167060 0.249685 0.500001 1 W W15 1 0.250614 0.374227 0.499998 1 W W16 1 0.333544 0.499225 0.499998 1 W W17 1 0.417305 0.624479 0.499997 1 W W18 1 0.500000 0.749475 0.499997 1 W W19 1 0.582379 0.875272 0.499999 1 W W20 1 0.167746 0.001501 0.500003 1 W W21 1 0.250424 0.125733 0.500001 1 W W22 1 0.333563 0.249912 0.499999 1 W W23 1 0.417008 0.374680 0.499997 1 W W24 1 0.500000 0.499491 0.499995 1 W W25 1 0.582695 0.624478 0.499997 1 W W26 1 0.664742 0.749754 0.499999 1 W W27 1 0.747775 0.876178 0.500001 1 W W28 1 0.334079 0.000846 0.500001 1 W W29 1 0.416981 0.125331 0.500001 1 W W30 1 0.500000 0.250256 0.499998 1 W W31 1 0.582992 0.374680 0.499997 1 W W32 1 0.666457 0.499225 0.499998 1 W W33 1 0.749898 0.624300 0.499999 1 W W34 1 0.825014 0.751051 0.500000 1 W W35 1 0.912955 0.878930 0.500002 1 W W36 1 0.500000 0.000526 0.500002 1 W W37 1 0.583019 0.125331 0.500001 1 W W38 1 0.666437 0.249912 0.499998 1 W W39 1 0.749386 0.374227 0.499998 1 W W40 1 0.832045 0.498087 0.499999 1 W W41 1 0.916755 0.619096 0.500001 1 W W42 1 0.665921 0.000846 0.500001 1 W W43 1 0.749576 0.125733 0.500001 1 W W44 1 0.832941 0.249685 0.500000 1 W W45 1 0.916433 0.373566 0.499999 1 W W46 1 0.832254 0.001501 0.500003 1 W W47 1 0.916522 0.125352 0.500004 1 S S48 1 0.096915 0.795984 0.384511 1 S S49 1 0.169492 0.919117 0.388578 1 S S50 1 0.084267 0.537226 0.388309 1 S S51 1 0.166201 0.666354 0.390710 1 S S52 1 0.255239 0.793150 0.387793 1 S S53 1 0.334997 0.917680 0.388960 1 S S54 1 0.083619 0.290790 0.388882 1 S S55 1 0.167207 0.414994 0.389045 1 S S56 1 0.250618 0.540923 0.389037 1 S S57 1 0.333981 0.665868 0.389314 1 S S58 1 0.417793 0.791690 0.388946 1 S S59 1 0.500000 0.917286 0.388786 1 S S60 1 0.083545 0.042370 0.389022 1 S S61 1 0.166827 0.166742 0.388932 1 S S62 1 0.250371 0.291271 0.388931 1 S S63 1 0.333802 0.416067 0.388981 1 S S64 1 0.416801 0.541072 0.389167 1 S S65 1 0.500000 0.666255 0.388692 1 S S66 1 0.582207 0.791690 0.388946 1 S S67 1 0.665003 0.917680 0.388960 1 S S68 1 0.250933 0.042802 0.388961 1 S S69 1 0.333809 0.166907 0.388943 1 S S70 1 0.416711 0.291563 0.388972 1 S S71 1 0.500000 0.416420 0.388910 1 S S72 1 0.583199 0.541072 0.389167 1 S S73 1 0.666019 0.665868 0.389314 1 S S74 1 0.744761 0.793150 0.387793 1 S S75 1 0.830508 0.919117 0.388578 1 S S76 1 0.417026 0.042267 0.388901 1 S S77 1 0.500000 0.167121 0.389013 1 S S78 1 0.583290 0.291564 0.388973 1 S S79 1 0.666198 0.416067 0.388981 1 S S80 1 0.749382 0.540923 0.389037 1 S S81 1 0.833799 0.666354 0.390710 1 S S82 1 0.903085 0.795984 0.384511 1 S S83 1 0.000000 0.917529 0.389362 1 S S84 1 0.582974 0.042267 0.388901 1 S S85 1 0.666191 0.166907 0.388943 1 S S86 1 0.749629 0.291271 0.388931 1 S S87 1 0.832793 0.414994 0.389045 1 S S88 1 0.915733 0.537226 0.388309 1 S S89 1 0.000000 0.659219 0.390864 1 S S90 1 0.749067 0.042802 0.388961 1 S S91 1 0.833173 0.166742 0.388932 1 S S92 1 0.916381 0.290790 0.388882 1 S S93 1 0.000000 0.414617 0.388884 1 S S94 1 0.916455 0.042371 0.389022 1 S S95 1 -0.000000 0.166764 0.389064 1 S S96 1 0.096916 0.795984 0.615485 1 S S97 1 0.169492 0.919117 0.611419 1 S S98 1 0.084266 0.537226 0.611692 1 S S99 1 0.166201 0.666354 0.609288 1 S S100 1 0.255238 0.793150 0.612204 1 S S101 1 0.334997 0.917680 0.611039 1 S S102 1 0.083620 0.290791 0.611119 1 S S103 1 0.167207 0.414994 0.610955 1 S S104 1 0.250617 0.540924 0.610964 1 S S105 1 0.333980 0.665868 0.610685 1 S S106 1 0.417793 0.791690 0.611053 1 S S107 1 0.500000 0.917285 0.611212 1 S S108 1 0.083546 0.042371 0.610980 1 S S109 1 0.166828 0.166743 0.611069 1 S S110 1 0.250371 0.291271 0.611070 1 S S111 1 0.333801 0.416067 0.611021 1 S S112 1 0.416801 0.541072 0.610835 1 S S113 1 0.500000 0.666256 0.611309 1 S S114 1 0.582207 0.791690 0.611053 1 S S115 1 0.665003 0.917680 0.611038 1 S S116 1 0.250933 0.042803 0.611037 1 S S117 1 0.333809 0.166907 0.611059 1 S S118 1 0.416710 0.291563 0.611030 1 S S119 1 0.500000 0.416421 0.611094 1 S S120 1 0.583199 0.541072 0.610835 1 S S121 1 0.666020 0.665868 0.610685 1 S S122 1 0.744762 0.793150 0.612204 1 S S123 1 0.830508 0.919116 0.611419 1 S S124 1 0.417025 0.042267 0.611100 1 S S125 1 0.500000 0.167120 0.610987 1 S S126 1 0.583290 0.291563 0.611031 1 S S127 1 0.666199 0.416068 0.611021 1 S S128 1 0.749383 0.540924 0.610964 1 S S129 1 0.833799 0.666354 0.609288 1 S S130 1 0.903084 0.795984 0.615485 1 S S131 1 0.000000 0.917528 0.610636 1 S S132 1 0.582974 0.042267 0.611100 1 S S133 1 0.666191 0.166907 0.611059 1 S S134 1 0.749629 0.291271 0.611069 1 S S135 1 0.832793 0.414994 0.610955 1 S S136 1 0.915734 0.537226 0.611692 1 S S137 1 -0.000000 0.659219 0.609135 1 S S138 1 0.749067 0.042803 0.611038 1 S S139 1 0.833172 0.166743 0.611069 1 S S140 1 0.916380 0.290791 0.611119 1 S S141 1 -0.000000 0.414617 0.611116 1 S S142 1 0.916454 0.042371 0.610980 1 S S143 1 -0.000000 0.166764 0.610934 1 I I144 1 -0.000000 0.767754 0.500001 1