# generated using pymatgen data_MoW47S96 _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 MoW47S96 _chemical_formula_sum 'Mo1 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 Mo Mo1 1 0.000000 0.750014 0.500000 1 W W2 1 0.083354 0.875021 0.500000 1 W W3 1 -0.000000 0.499832 0.500000 1 W W4 1 0.083344 0.624973 0.500000 1 W W5 1 0.166698 0.750007 0.500000 1 W W6 1 0.250173 0.875089 0.500000 1 W W7 1 0.000000 0.250006 0.500000 1 W W8 1 0.083250 0.374995 0.500000 1 W W9 1 0.166649 0.499981 0.500000 1 W W10 1 0.249795 0.625107 0.500000 1 W W11 1 0.333353 0.750030 0.500000 1 W W12 1 0.416626 0.875076 0.500000 1 W W13 1 0.000000 -0.000204 0.500000 1 W W14 1 0.083387 0.125055 0.500000 1 W W15 1 0.166653 0.249936 0.500000 1 W W16 1 0.250074 0.375019 0.500000 1 W W17 1 0.333366 0.499937 0.500000 1 W W18 1 0.416752 0.625014 0.500000 1 W W19 1 0.500000 0.749927 0.500000 1 W W20 1 0.583374 0.875076 0.500000 1 W W21 1 0.166695 0.000000 0.500000 1 W W22 1 0.249944 0.125050 0.500000 1 W W23 1 0.333324 0.249997 0.500000 1 W W24 1 0.416612 0.375044 0.500000 1 W W25 1 0.500000 0.500007 0.500000 1 W W26 1 0.583248 0.625014 0.500000 1 W W27 1 0.666647 0.750030 0.500000 1 W W28 1 0.749827 0.875089 0.500000 1 W W29 1 0.333378 -0.000062 0.500000 1 W W30 1 0.416736 0.125026 0.500000 1 W W31 1 0.500000 0.249942 0.500000 1 W W32 1 0.583388 0.375044 0.500000 1 W W33 1 0.666634 0.499937 0.500000 1 W W34 1 0.750205 0.625107 0.500000 1 W W35 1 0.833302 0.750007 0.500000 1 W W36 1 0.916646 0.875021 0.500000 1 W W37 1 0.500000 -0.000009 0.500000 1 W W38 1 0.583264 0.125026 0.500000 1 W W39 1 0.666676 0.249997 0.500000 1 W W40 1 0.749926 0.375019 0.500000 1 W W41 1 0.833351 0.499981 0.500000 1 W W42 1 0.916656 0.624973 0.500000 1 W W43 1 0.666622 -0.000062 0.500000 1 W W44 1 0.750056 0.125050 0.500000 1 W W45 1 0.833347 0.249936 0.500000 1 W W46 1 0.916750 0.374995 0.500000 1 W W47 1 0.833305 0.000000 0.500000 1 W W48 1 0.916613 0.125055 0.500000 1 S S49 1 0.083558 0.791776 0.389729 1 S S50 1 0.166729 0.916671 0.389570 1 S S51 1 0.083308 0.541616 0.389568 1 S S52 1 0.166535 0.666731 0.389468 1 S S53 1 0.250038 0.791709 0.389571 1 S S54 1 0.333378 0.916690 0.389429 1 S S55 1 0.083347 0.291663 0.389531 1 S S56 1 0.166653 0.416649 0.389551 1 S S57 1 0.250001 0.541683 0.389578 1 S S58 1 0.333319 0.666658 0.389580 1 S S59 1 0.416678 0.791688 0.389553 1 S S60 1 0.500000 0.916659 0.389517 1 S S61 1 0.083316 0.041657 0.389576 1 S S62 1 0.166662 0.166666 0.389463 1 S S63 1 0.249987 0.291660 0.389550 1 S S64 1 0.333336 0.416668 0.389463 1 S S65 1 0.416655 0.541672 0.389531 1 S S66 1 0.500000 0.666661 0.389456 1 S S67 1 0.583322 0.791688 0.389553 1 S S68 1 0.666622 0.916690 0.389429 1 S S69 1 0.250023 0.041664 0.389551 1 S S70 1 0.333343 0.166658 0.389549 1 S S71 1 0.416667 0.291677 0.389554 1 S S72 1 0.500000 0.416656 0.389540 1 S S73 1 0.583345 0.541672 0.389531 1 S S74 1 0.666681 0.666658 0.389580 1 S S75 1 0.749962 0.791709 0.389571 1 S S76 1 0.833271 0.916671 0.389570 1 S S77 1 0.416663 0.041675 0.389536 1 S S78 1 0.500000 0.166662 0.389465 1 S S79 1 0.583333 0.291677 0.389554 1 S S80 1 0.666664 0.416668 0.389463 1 S S81 1 0.749999 0.541683 0.389578 1 S S82 1 0.833465 0.666731 0.389468 1 S S83 1 0.916442 0.791776 0.389729 1 S S84 1 -0.000000 0.916533 0.389465 1 S S85 1 0.583337 0.041675 0.389536 1 S S86 1 0.666657 0.166658 0.389549 1 S S87 1 0.750013 0.291660 0.389550 1 S S88 1 0.833347 0.416649 0.389551 1 S S89 1 0.916692 0.541616 0.389568 1 S S90 1 -0.000000 0.666450 0.389745 1 S S91 1 0.749977 0.041664 0.389551 1 S S92 1 0.833338 0.166666 0.389463 1 S S93 1 0.916653 0.291663 0.389531 1 S S94 1 -0.000000 0.416620 0.389434 1 S S95 1 0.916684 0.041657 0.389576 1 S S96 1 0.000000 0.166655 0.389535 1 S S97 1 0.083558 0.791776 0.610271 1 S S98 1 0.166729 0.916671 0.610430 1 S S99 1 0.083308 0.541616 0.610432 1 S S100 1 0.166535 0.666731 0.610532 1 S S101 1 0.250038 0.791709 0.610429 1 S S102 1 0.333378 0.916690 0.610571 1 S S103 1 0.083347 0.291663 0.610469 1 S S104 1 0.166653 0.416649 0.610449 1 S S105 1 0.250001 0.541683 0.610422 1 S S106 1 0.333319 0.666658 0.610420 1 S S107 1 0.416678 0.791688 0.610447 1 S S108 1 0.500000 0.916659 0.610483 1 S S109 1 0.083316 0.041657 0.610424 1 S S110 1 0.166662 0.166666 0.610537 1 S S111 1 0.249987 0.291660 0.610450 1 S S112 1 0.333336 0.416668 0.610537 1 S S113 1 0.416655 0.541672 0.610469 1 S S114 1 0.500000 0.666661 0.610544 1 S S115 1 0.583322 0.791688 0.610447 1 S S116 1 0.666622 0.916690 0.610571 1 S S117 1 0.250023 0.041664 0.610449 1 S S118 1 0.333343 0.166658 0.610451 1 S S119 1 0.416667 0.291677 0.610446 1 S S120 1 0.500000 0.416656 0.610460 1 S S121 1 0.583345 0.541672 0.610469 1 S S122 1 0.666681 0.666658 0.610420 1 S S123 1 0.749962 0.791709 0.610429 1 S S124 1 0.833271 0.916671 0.610430 1 S S125 1 0.416663 0.041675 0.610464 1 S S126 1 0.500000 0.166662 0.610535 1 S S127 1 0.583333 0.291677 0.610446 1 S S128 1 0.666664 0.416668 0.610537 1 S S129 1 0.749999 0.541683 0.610422 1 S S130 1 0.833465 0.666731 0.610532 1 S S131 1 0.916442 0.791776 0.610271 1 S S132 1 -0.000000 0.916533 0.610535 1 S S133 1 0.583337 0.041675 0.610464 1 S S134 1 0.666657 0.166658 0.610451 1 S S135 1 0.750013 0.291660 0.610450 1 S S136 1 0.833347 0.416649 0.610449 1 S S137 1 0.916692 0.541616 0.610432 1 S S138 1 -0.000000 0.666450 0.610255 1 S S139 1 0.749977 0.041664 0.610449 1 S S140 1 0.833338 0.166666 0.610537 1 S S141 1 0.916653 0.291663 0.610469 1 S S142 1 0.000000 0.416620 0.610566 1 S S143 1 0.916684 0.041657 0.610424 1 S S144 1 0.000000 0.166655 0.610465 1