# 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 -0.000001 0.750011 0.500002 1 W W2 1 0.083010 0.874466 0.500000 1 W W3 1 0.000000 0.500191 0.500000 1 W W4 1 0.082961 0.625503 0.500000 1 W W5 1 0.165981 0.750027 0.500000 1 W W6 1 0.249807 0.874907 0.500000 1 W W7 1 0.000000 0.249997 0.500000 1 W W8 1 0.083328 0.375060 0.500000 1 W W9 1 0.166473 0.500265 0.500000 1 W W10 1 0.249761 0.625122 0.500000 1 W W11 1 0.332980 0.750018 0.500000 1 W W12 1 0.416614 0.874971 0.500000 1 W W13 1 0.000000 -0.000232 0.500000 1 W W14 1 0.083323 0.124920 0.500000 1 W W15 1 0.166660 0.249999 0.500000 1 W W16 1 0.249954 0.375073 0.500000 1 W W17 1 0.333257 0.500050 0.500000 1 W W18 1 0.416598 0.625039 0.500000 1 W W19 1 0.500000 0.749991 0.500000 1 W W20 1 0.583386 0.874971 0.500000 1 W W21 1 0.166500 -0.000277 0.500000 1 W W22 1 0.249953 0.124934 0.500000 1 W W23 1 0.333319 0.250003 0.500000 1 W W24 1 0.416657 0.375013 0.500000 1 W W25 1 0.500000 0.500020 0.500000 1 W W26 1 0.583402 0.625039 0.500000 1 W W27 1 0.667020 0.750018 0.500000 1 W W28 1 0.750193 0.874907 0.500000 1 W W29 1 0.333278 -0.000031 0.500000 1 W W30 1 0.416657 0.124996 0.500000 1 W W31 1 0.500000 0.250006 0.500000 1 W W32 1 0.583343 0.375013 0.500000 1 W W33 1 0.666743 0.500050 0.500000 1 W W34 1 0.750239 0.625122 0.500000 1 W W35 1 0.834019 0.750027 0.500000 1 W W36 1 0.916990 0.874466 0.500000 1 W W37 1 0.500000 -0.000012 0.500000 1 W W38 1 0.583343 0.124996 0.500000 1 W W39 1 0.666681 0.250003 0.500000 1 W W40 1 0.750046 0.375073 0.500000 1 W W41 1 0.833527 0.500265 0.500000 1 W W42 1 0.917039 0.625503 0.500000 1 W W43 1 0.666722 -0.000031 0.500000 1 W W44 1 0.750047 0.124934 0.500000 1 W W45 1 0.833340 0.249999 0.500000 1 W W46 1 0.916672 0.375060 0.500000 1 W W47 1 0.833500 -0.000277 0.500000 1 W W48 1 0.916677 0.124920 0.500000 1 S S49 1 0.080102 0.790045 0.392562 1 S S50 1 0.166371 0.916205 0.389221 1 S S51 1 0.083015 0.542112 0.389223 1 S S52 1 0.166296 0.666851 0.389163 1 S S53 1 0.249398 0.791685 0.389222 1 S S54 1 0.333272 0.916635 0.389261 1 S S55 1 0.083338 0.291678 0.389242 1 S S56 1 0.166607 0.416830 0.389273 1 S S57 1 0.249873 0.541761 0.389255 1 S S58 1 0.333184 0.666716 0.389260 1 S S59 1 0.416510 0.791619 0.389292 1 S S60 1 0.500000 0.916637 0.389249 1 S S61 1 0.083304 0.041525 0.389252 1 S S62 1 0.166651 0.166634 0.389244 1 S S63 1 0.249987 0.291695 0.389247 1 S S64 1 0.333310 0.416696 0.389242 1 S S65 1 0.416631 0.541686 0.389247 1 S S66 1 0.500000 0.666668 0.389254 1 S S67 1 0.583490 0.791619 0.389292 1 S S68 1 0.666728 0.916635 0.389261 1 S S69 1 0.249867 0.041538 0.389277 1 S S70 1 0.333306 0.166646 0.389245 1 S S71 1 0.416661 0.291668 0.389235 1 S S72 1 0.500000 0.416673 0.389236 1 S S73 1 0.583369 0.541686 0.389247 1 S S74 1 0.666816 0.666716 0.389260 1 S S75 1 0.750602 0.791685 0.389222 1 S S76 1 0.833629 0.916205 0.389221 1 S S77 1 0.416650 0.041661 0.389241 1 S S78 1 0.500000 0.166667 0.389235 1 S S79 1 0.583339 0.291668 0.389235 1 S S80 1 0.666690 0.416696 0.389242 1 S S81 1 0.750127 0.541761 0.389255 1 S S82 1 0.833704 0.666851 0.389163 1 S S83 1 0.919898 0.790045 0.392563 1 S S84 1 -0.000000 0.916299 0.389159 1 S S85 1 0.583350 0.041661 0.389241 1 S S86 1 0.666694 0.166646 0.389245 1 S S87 1 0.750013 0.291695 0.389247 1 S S88 1 0.833393 0.416830 0.389273 1 S S89 1 0.916985 0.542112 0.389223 1 S S90 1 0.000000 0.669903 0.392567 1 S S91 1 0.750133 0.041538 0.389277 1 S S92 1 0.833349 0.166634 0.389244 1 S S93 1 0.916662 0.291678 0.389242 1 S S94 1 0.000000 0.416730 0.389261 1 S S95 1 0.916696 0.041525 0.389251 1 S S96 1 0.000000 0.166626 0.389246 1 S S97 1 0.080101 0.790045 0.607437 1 S S98 1 0.166371 0.916205 0.610779 1 S S99 1 0.083015 0.542112 0.610777 1 S S100 1 0.166296 0.666851 0.610837 1 S S101 1 0.249398 0.791685 0.610778 1 S S102 1 0.333272 0.916635 0.610739 1 S S103 1 0.083338 0.291678 0.610758 1 S S104 1 0.166607 0.416830 0.610727 1 S S105 1 0.249873 0.541761 0.610745 1 S S106 1 0.333184 0.666716 0.610740 1 S S107 1 0.416510 0.791619 0.610708 1 S S108 1 0.500000 0.916637 0.610751 1 S S109 1 0.083304 0.041525 0.610748 1 S S110 1 0.166651 0.166634 0.610756 1 S S111 1 0.249987 0.291695 0.610753 1 S S112 1 0.333310 0.416696 0.610758 1 S S113 1 0.416631 0.541686 0.610753 1 S S114 1 0.500000 0.666668 0.610746 1 S S115 1 0.583490 0.791619 0.610708 1 S S116 1 0.666728 0.916635 0.610739 1 S S117 1 0.249867 0.041538 0.610723 1 S S118 1 0.333306 0.166646 0.610755 1 S S119 1 0.416661 0.291668 0.610765 1 S S120 1 0.500000 0.416673 0.610764 1 S S121 1 0.583369 0.541686 0.610753 1 S S122 1 0.666816 0.666716 0.610740 1 S S123 1 0.750602 0.791685 0.610778 1 S S124 1 0.833629 0.916205 0.610779 1 S S125 1 0.416650 0.041661 0.610759 1 S S126 1 0.500000 0.166667 0.610765 1 S S127 1 0.583339 0.291668 0.610765 1 S S128 1 0.666690 0.416696 0.610758 1 S S129 1 0.750127 0.541761 0.610745 1 S S130 1 0.833704 0.666851 0.610837 1 S S131 1 0.919899 0.790045 0.607437 1 S S132 1 -0.000000 0.916299 0.610841 1 S S133 1 0.583350 0.041661 0.610759 1 S S134 1 0.666694 0.166646 0.610755 1 S S135 1 0.750013 0.291695 0.610753 1 S S136 1 0.833393 0.416830 0.610727 1 S S137 1 0.916985 0.542112 0.610777 1 S S138 1 0.000000 0.669903 0.607433 1 S S139 1 0.750133 0.041538 0.610723 1 S S140 1 0.833349 0.166634 0.610756 1 S S141 1 0.916662 0.291678 0.610758 1 S S142 1 0.000000 0.416730 0.610739 1 S S143 1 0.916696 0.041525 0.610748 1 S S144 1 0.000000 0.166626 0.610754 1