# generated using pymatgen data_CrW47S96 _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 CrW47S96 _chemical_formula_sum 'Cr1 W47 S96' _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 Cr Cr1 1 0.000000 0.750013 0.499998 1 W W2 1 0.083011 0.874461 0.499998 1 W W3 1 -0.000000 0.500194 0.500000 1 W W4 1 0.082952 0.625504 0.499998 1 W W5 1 0.165976 0.750032 0.499999 1 W W6 1 0.249803 0.874907 0.500000 1 W W7 1 -0.000000 0.249996 0.500000 1 W W8 1 0.083329 0.375058 0.500000 1 W W9 1 0.166469 0.500264 0.500000 1 W W10 1 0.249763 0.625121 0.500000 1 W W11 1 0.332975 0.750021 0.500000 1 W W12 1 0.416616 0.874974 0.500000 1 W W13 1 0.000000 -0.000228 0.500000 1 W W14 1 0.083324 0.124921 0.500000 1 W W15 1 0.166661 0.249998 0.500000 1 W W16 1 0.249958 0.375070 0.500000 1 W W17 1 0.333258 0.500050 0.500000 1 W W18 1 0.416598 0.625038 0.500000 1 W W19 1 0.500000 0.749991 0.500000 1 W W20 1 0.583384 0.874974 0.500000 1 W W21 1 0.166503 -0.000279 0.500000 1 W W22 1 0.249954 0.124937 0.500001 1 W W23 1 0.333322 0.250002 0.500000 1 W W24 1 0.416657 0.375011 0.500000 1 W W25 1 0.500000 0.500018 0.500000 1 W W26 1 0.583402 0.625038 0.500000 1 W W27 1 0.667025 0.750021 0.500000 1 W W28 1 0.750197 0.874907 0.500000 1 W W29 1 0.333279 -0.000030 0.500000 1 W W30 1 0.416660 0.124997 0.500000 1 W W31 1 0.500000 0.250006 0.500000 1 W W32 1 0.583343 0.375011 0.500000 1 W W33 1 0.666742 0.500050 0.500000 1 W W34 1 0.750237 0.625121 0.500000 1 W W35 1 0.834024 0.750032 0.499998 1 W W36 1 0.916989 0.874461 0.499998 1 W W37 1 0.500000 -0.000008 0.500000 1 W W38 1 0.583340 0.124996 0.500000 1 W W39 1 0.666678 0.250002 0.500000 1 W W40 1 0.750042 0.375070 0.500000 1 W W41 1 0.833531 0.500264 0.500000 1 W W42 1 0.917048 0.625504 0.499998 1 W W43 1 0.666721 -0.000030 0.500000 1 W W44 1 0.750046 0.124937 0.500000 1 W W45 1 0.833339 0.249998 0.500000 1 W W46 1 0.916671 0.375058 0.500000 1 W W47 1 0.833497 -0.000279 0.500000 1 W W48 1 0.916676 0.124921 0.500000 1 S S49 1 0.080109 0.790050 0.392577 1 S S50 1 0.166370 0.916204 0.389239 1 S S51 1 0.083014 0.542113 0.389242 1 S S52 1 0.166294 0.666850 0.389188 1 S S53 1 0.249394 0.791686 0.389239 1 S S54 1 0.333272 0.916637 0.389279 1 S S55 1 0.083338 0.291676 0.389257 1 S S56 1 0.166608 0.416829 0.389292 1 S S57 1 0.249875 0.541757 0.389276 1 S S58 1 0.333186 0.666717 0.389283 1 S S59 1 0.416508 0.791620 0.389315 1 S S60 1 0.500000 0.916640 0.389264 1 S S61 1 0.083306 0.041527 0.389272 1 S S62 1 0.166653 0.166635 0.389259 1 S S63 1 0.249989 0.291693 0.389263 1 S S64 1 0.333312 0.416692 0.389256 1 S S65 1 0.416632 0.541684 0.389265 1 S S66 1 0.500000 0.666669 0.389269 1 S S67 1 0.583492 0.791620 0.389315 1 S S68 1 0.666728 0.916637 0.389280 1 S S69 1 0.249867 0.041539 0.389295 1 S S70 1 0.333309 0.166647 0.389259 1 S S71 1 0.416662 0.291667 0.389248 1 S S72 1 0.500000 0.416672 0.389252 1 S S73 1 0.583368 0.541684 0.389265 1 S S74 1 0.666814 0.666717 0.389283 1 S S75 1 0.750606 0.791686 0.389239 1 S S76 1 0.833630 0.916204 0.389239 1 S S77 1 0.416651 0.041663 0.389254 1 S S78 1 0.500000 0.166668 0.389249 1 S S79 1 0.583338 0.291667 0.389248 1 S S80 1 0.666688 0.416692 0.389256 1 S S81 1 0.750125 0.541757 0.389277 1 S S82 1 0.833706 0.666850 0.389188 1 S S83 1 0.919891 0.790050 0.392577 1 S S84 1 -0.000000 0.916301 0.389186 1 S S85 1 0.583349 0.041663 0.389255 1 S S86 1 0.666691 0.166647 0.389259 1 S S87 1 0.750011 0.291693 0.389263 1 S S88 1 0.833392 0.416829 0.389292 1 S S89 1 0.916986 0.542113 0.389242 1 S S90 1 -0.000000 0.669896 0.392583 1 S S91 1 0.750133 0.041539 0.389295 1 S S92 1 0.833347 0.166635 0.389259 1 S S93 1 0.916662 0.291676 0.389257 1 S S94 1 -0.000000 0.416728 0.389279 1 S S95 1 0.916694 0.041527 0.389272 1 S S96 1 -0.000000 0.166626 0.389261 1 S S97 1 0.080109 0.790049 0.607424 1 S S98 1 0.166371 0.916204 0.610762 1 S S99 1 0.083014 0.542112 0.610759 1 S S100 1 0.166294 0.666850 0.610812 1 S S101 1 0.249394 0.791686 0.610762 1 S S102 1 0.333272 0.916637 0.610721 1 S S103 1 0.083338 0.291676 0.610743 1 S S104 1 0.166608 0.416829 0.610708 1 S S105 1 0.249875 0.541757 0.610724 1 S S106 1 0.333186 0.666717 0.610717 1 S S107 1 0.416508 0.791620 0.610685 1 S S108 1 0.500000 0.916640 0.610736 1 S S109 1 0.083306 0.041527 0.610728 1 S S110 1 0.166653 0.166635 0.610741 1 S S111 1 0.249989 0.291693 0.610737 1 S S112 1 0.333312 0.416692 0.610744 1 S S113 1 0.416632 0.541684 0.610736 1 S S114 1 0.500000 0.666669 0.610731 1 S S115 1 0.583492 0.791620 0.610685 1 S S116 1 0.666728 0.916637 0.610721 1 S S117 1 0.249867 0.041539 0.610705 1 S S118 1 0.333309 0.166647 0.610742 1 S S119 1 0.416662 0.291667 0.610752 1 S S120 1 0.500000 0.416672 0.610748 1 S S121 1 0.583368 0.541684 0.610736 1 S S122 1 0.666814 0.666717 0.610717 1 S S123 1 0.750606 0.791686 0.610762 1 S S124 1 0.833629 0.916204 0.610762 1 S S125 1 0.416651 0.041663 0.610746 1 S S126 1 0.500000 0.166668 0.610751 1 S S127 1 0.583338 0.291667 0.610752 1 S S128 1 0.666688 0.416692 0.610744 1 S S129 1 0.750125 0.541757 0.610724 1 S S130 1 0.833706 0.666850 0.610812 1 S S131 1 0.919891 0.790049 0.607424 1 S S132 1 0.000000 0.916301 0.610816 1 S S133 1 0.583349 0.041663 0.610746 1 S S134 1 0.666691 0.166647 0.610741 1 S S135 1 0.750011 0.291693 0.610737 1 S S136 1 0.833392 0.416828 0.610708 1 S S137 1 0.916986 0.542112 0.610759 1 S S138 1 0.000000 0.669896 0.607416 1 S S139 1 0.750133 0.041539 0.610705 1 S S140 1 0.833347 0.166635 0.610741 1 S S141 1 0.916662 0.291676 0.610743 1 S S142 1 -0.000000 0.416728 0.610721 1 S S143 1 0.916694 0.041527 0.610728 1 S S144 1 -0.000000 0.166626 0.610739 1