# 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 0.754795 0.500000 1 W W2 1 0.083816 0.874767 0.500000 1 W W3 1 0.000000 0.500298 0.500000 1 W W4 1 0.084807 0.624463 0.500000 1 W W5 1 0.168132 0.749071 0.500000 1 W W6 1 0.250262 0.874857 0.500000 1 W W7 1 -0.000000 0.249784 0.500000 1 W W8 1 0.083134 0.374917 0.500000 1 W W9 1 0.165684 0.500287 0.500000 1 W W10 1 0.249695 0.625106 0.500000 1 W W11 1 0.333032 0.750390 0.500000 1 W W12 1 0.416598 0.875017 0.500000 1 W W13 1 0.000000 -0.001014 0.500000 1 W W14 1 0.083493 0.124549 0.500000 1 W W15 1 0.166591 0.249670 0.500000 1 W W16 1 0.249921 0.375109 0.500000 1 W W17 1 0.333176 0.500055 0.500000 1 W W18 1 0.416798 0.625227 0.500000 1 W W19 1 0.500000 0.750088 0.500000 1 W W20 1 0.583403 0.875017 0.500000 1 W W21 1 0.166899 -0.000564 0.500000 1 W W22 1 0.249744 0.124819 0.500000 1 W W23 1 0.333203 0.250085 0.500000 1 W W24 1 0.416313 0.375158 0.500000 1 W W25 1 0.500000 0.500370 0.500000 1 W W26 1 0.583202 0.625227 0.500000 1 W W27 1 0.666968 0.750390 0.500000 1 W W28 1 0.749738 0.874857 0.500000 1 W W29 1 0.333320 -0.000153 0.500000 1 W W30 1 0.416877 0.125021 0.500000 1 W W31 1 0.500000 0.249948 0.500000 1 W W32 1 0.583687 0.375158 0.500000 1 W W33 1 0.666824 0.500055 0.500000 1 W W34 1 0.750305 0.625106 0.500000 1 W W35 1 0.831868 0.749071 0.500000 1 W W36 1 0.916184 0.874768 0.500000 1 W W37 1 0.500000 -0.000006 0.500000 1 W W38 1 0.583123 0.125021 0.500000 1 W W39 1 0.666796 0.250085 0.500000 1 W W40 1 0.750079 0.375109 0.500000 1 W W41 1 0.834316 0.500287 0.500000 1 W W42 1 0.915193 0.624463 0.500000 1 W W43 1 0.666680 -0.000153 0.500000 1 W W44 1 0.750256 0.124820 0.500000 1 W W45 1 0.833409 0.249670 0.500000 1 W W46 1 0.916866 0.374917 0.500000 1 W W47 1 0.833101 -0.000564 0.500000 1 W W48 1 0.916507 0.124549 0.500001 1 S S49 1 0.082445 0.790745 0.391694 1 S S50 1 0.166884 0.916156 0.389254 1 S S51 1 0.082783 0.541944 0.388672 1 S S52 1 0.166849 0.666537 0.389147 1 S S53 1 0.249946 0.791806 0.388949 1 S S54 1 0.333436 0.916625 0.389508 1 S S55 1 0.083298 0.291481 0.389634 1 S S56 1 0.166406 0.416803 0.389670 1 S S57 1 0.249702 0.541648 0.389709 1 S S58 1 0.333252 0.666746 0.389623 1 S S59 1 0.416595 0.791708 0.389527 1 S S60 1 0.500000 0.916663 0.389582 1 S S61 1 0.083282 0.041002 0.389757 1 S S62 1 0.166555 0.166370 0.389548 1 S S63 1 0.249801 0.291683 0.389691 1 S S64 1 0.333111 0.416825 0.389566 1 S S65 1 0.416530 0.541883 0.389649 1 S S66 1 0.500000 0.666895 0.389513 1 S S67 1 0.583405 0.791708 0.389527 1 S S68 1 0.666564 0.916625 0.389508 1 S S69 1 0.249975 0.041462 0.389569 1 S S70 1 0.333250 0.166590 0.389781 1 S S71 1 0.416638 0.291760 0.389723 1 S S72 1 0.500000 0.416855 0.389859 1 S S73 1 0.583470 0.541883 0.389649 1 S S74 1 0.666748 0.666746 0.389623 1 S S75 1 0.750054 0.791806 0.388949 1 S S76 1 0.833116 0.916156 0.389254 1 S S77 1 0.416635 0.041634 0.389642 1 S S78 1 0.500000 0.166727 0.389545 1 S S79 1 0.583362 0.291760 0.389722 1 S S80 1 0.666889 0.416825 0.389566 1 S S81 1 0.750298 0.541648 0.389709 1 S S82 1 0.833151 0.666537 0.389147 1 S S83 1 0.917554 0.790746 0.391694 1 S S84 1 0.000000 0.915671 0.389554 1 S S85 1 0.583365 0.041634 0.389642 1 S S86 1 0.666750 0.166590 0.389781 1 S S87 1 0.750199 0.291683 0.389691 1 S S88 1 0.833594 0.416803 0.389670 1 S S89 1 0.917217 0.541944 0.388672 1 S S90 1 0.000000 0.671409 0.395236 1 S S91 1 0.750025 0.041462 0.389569 1 S S92 1 0.833445 0.166370 0.389548 1 S S93 1 0.916702 0.291481 0.389634 1 S S94 1 0.000000 0.416755 0.389693 1 S S95 1 0.916718 0.041002 0.389757 1 S S96 1 0.000000 0.166241 0.389778 1 S S97 1 0.082444 0.790745 0.608306 1 S S98 1 0.166884 0.916156 0.610746 1 S S99 1 0.082783 0.541944 0.611328 1 S S100 1 0.166849 0.666537 0.610853 1 S S101 1 0.249946 0.791806 0.611051 1 S S102 1 0.333436 0.916625 0.610492 1 S S103 1 0.083298 0.291481 0.610366 1 S S104 1 0.166406 0.416803 0.610330 1 S S105 1 0.249702 0.541648 0.610291 1 S S106 1 0.333252 0.666746 0.610377 1 S S107 1 0.416595 0.791708 0.610473 1 S S108 1 0.500000 0.916663 0.610418 1 S S109 1 0.083282 0.041002 0.610243 1 S S110 1 0.166555 0.166370 0.610452 1 S S111 1 0.249801 0.291683 0.610309 1 S S112 1 0.333111 0.416825 0.610434 1 S S113 1 0.416530 0.541883 0.610351 1 S S114 1 0.500000 0.666895 0.610487 1 S S115 1 0.583405 0.791708 0.610473 1 S S116 1 0.666564 0.916625 0.610492 1 S S117 1 0.249975 0.041462 0.610431 1 S S118 1 0.333250 0.166590 0.610219 1 S S119 1 0.416638 0.291760 0.610277 1 S S120 1 0.500000 0.416855 0.610141 1 S S121 1 0.583470 0.541883 0.610351 1 S S122 1 0.666748 0.666746 0.610377 1 S S123 1 0.750054 0.791806 0.611051 1 S S124 1 0.833116 0.916156 0.610746 1 S S125 1 0.416635 0.041634 0.610358 1 S S126 1 0.500000 0.166727 0.610455 1 S S127 1 0.583362 0.291760 0.610278 1 S S128 1 0.666889 0.416825 0.610434 1 S S129 1 0.750298 0.541648 0.610291 1 S S130 1 0.833151 0.666537 0.610853 1 S S131 1 0.917554 0.790746 0.608306 1 S S132 1 0.000000 0.915671 0.610447 1 S S133 1 0.583365 0.041634 0.610358 1 S S134 1 0.666750 0.166590 0.610219 1 S S135 1 0.750199 0.291683 0.610309 1 S S136 1 0.833594 0.416803 0.610330 1 S S137 1 0.917217 0.541944 0.611328 1 S S138 1 0.000000 0.671409 0.604764 1 S S139 1 0.750025 0.041462 0.610431 1 S S140 1 0.833445 0.166370 0.610452 1 S S141 1 0.916702 0.291481 0.610366 1 S S142 1 0.000000 0.416755 0.610307 1 S S143 1 0.916718 0.041002 0.610243 1 S S144 1 0.000000 0.166241 0.610222 1