# generated using pymatgen data_MnW47S96 _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 MnW47S96 _chemical_formula_sum 'Mn1 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 Mn Mn1 1 0.000000 0.749982 0.500000 1 W W2 1 0.083827 0.876687 0.500000 1 W W3 1 0.000000 0.499733 0.500000 1 W W4 1 0.084771 0.623796 0.500000 1 W W5 1 0.168593 0.749549 0.500000 1 W W6 1 0.250250 0.875147 0.500000 1 W W7 1 -0.000000 0.249748 0.500000 1 W W8 1 0.083343 0.374715 0.500000 1 W W9 1 0.165985 0.499901 0.500000 1 W W10 1 0.249889 0.625112 0.500000 1 W W11 1 0.333139 0.750591 0.500000 1 W W12 1 0.416846 0.875190 0.500000 1 W W13 1 0.000000 -0.000166 0.500000 1 W W14 1 0.083445 0.124834 0.500000 1 W W15 1 0.166678 0.249774 0.500000 1 W W16 1 0.249926 0.374940 0.500000 1 W W17 1 0.333230 0.500015 0.500000 1 W W18 1 0.416700 0.625244 0.500000 1 W W19 1 0.500000 0.750230 0.500000 1 W W20 1 0.583154 0.875190 0.500000 1 W W21 1 0.167107 -0.000493 0.500000 1 W W22 1 0.250065 0.124916 0.500000 1 W W23 1 0.333305 0.249966 0.500000 1 W W24 1 0.416562 0.375060 0.500000 1 W W25 1 0.500000 0.500195 0.500000 1 W W26 1 0.583300 0.625244 0.500000 1 W W27 1 0.666861 0.750591 0.500000 1 W W28 1 0.749750 0.875147 0.500000 1 W W29 1 0.333509 0.000129 0.500000 1 W W30 1 0.416762 0.125060 0.500000 1 W W31 1 0.500000 0.249989 0.500000 1 W W32 1 0.583438 0.375060 0.500000 1 W W33 1 0.666770 0.500015 0.500000 1 W W34 1 0.750111 0.625112 0.500000 1 W W35 1 0.831407 0.749549 0.500000 1 W W36 1 0.916173 0.876687 0.500000 1 W W37 1 0.500000 0.000061 0.500000 1 W W38 1 0.583238 0.125060 0.500000 1 W W39 1 0.666695 0.249966 0.500000 1 W W40 1 0.750074 0.374940 0.500000 1 W W41 1 0.834015 0.499901 0.500000 1 W W42 1 0.915229 0.623796 0.500000 1 W W43 1 0.666491 0.000129 0.500000 1 W W44 1 0.749935 0.124916 0.500000 1 W W45 1 0.833322 0.249774 0.500000 1 W W46 1 0.916657 0.374715 0.500000 1 W W47 1 0.832893 -0.000493 0.500000 1 W W48 1 0.916555 0.124834 0.500000 1 S S49 1 0.080854 0.790436 0.393899 1 S S50 1 0.167122 0.916479 0.388616 1 S S51 1 0.082928 0.541412 0.388631 1 S S52 1 0.166779 0.666634 0.389374 1 S S53 1 0.250068 0.792110 0.388622 1 S S54 1 0.333590 0.916835 0.389430 1 S S55 1 0.083331 0.291422 0.389429 1 S S56 1 0.166552 0.416588 0.389429 1 S S57 1 0.249786 0.541637 0.389573 1 S S58 1 0.333315 0.666905 0.389520 1 S S59 1 0.416657 0.791854 0.389371 1 S S60 1 0.500000 0.916817 0.389282 1 S S61 1 0.083506 0.041478 0.389536 1 S S62 1 0.166702 0.166480 0.389433 1 S S63 1 0.249944 0.291596 0.389482 1 S S64 1 0.333215 0.416715 0.389486 1 S S65 1 0.416566 0.541844 0.389543 1 S S66 1 0.500000 0.666889 0.389446 1 S S67 1 0.583343 0.791854 0.389371 1 S S68 1 0.666410 0.916835 0.389430 1 S S69 1 0.250088 0.041584 0.389388 1 S S70 1 0.333350 0.166631 0.389475 1 S S71 1 0.416649 0.291694 0.389510 1 S S72 1 0.500000 0.416778 0.389563 1 S S73 1 0.583434 0.541844 0.389543 1 S S74 1 0.666685 0.666905 0.389520 1 S S75 1 0.749932 0.792110 0.388622 1 S S76 1 0.832878 0.916479 0.388616 1 S S77 1 0.416750 0.041755 0.389387 1 S S78 1 0.500000 0.166717 0.389407 1 S S79 1 0.583351 0.291694 0.389510 1 S S80 1 0.666785 0.416715 0.389486 1 S S81 1 0.750214 0.541637 0.389573 1 S S82 1 0.833221 0.666634 0.389374 1 S S83 1 0.919146 0.790436 0.393899 1 S S84 1 -0.000000 0.916762 0.389367 1 S S85 1 0.583250 0.041755 0.389387 1 S S86 1 0.666650 0.166631 0.389475 1 S S87 1 0.750056 0.291596 0.389482 1 S S88 1 0.833448 0.416588 0.389429 1 S S89 1 0.917072 0.541412 0.388631 1 S S90 1 0.000000 0.669127 0.393875 1 S S91 1 0.749912 0.041584 0.389388 1 S S92 1 0.833298 0.166480 0.389433 1 S S93 1 0.916669 0.291422 0.389429 1 S S94 1 -0.000000 0.416336 0.389475 1 S S95 1 0.916494 0.041478 0.389536 1 S S96 1 0.000000 0.166395 0.389505 1 S S97 1 0.080854 0.790436 0.606101 1 S S98 1 0.167122 0.916479 0.611384 1 S S99 1 0.082928 0.541412 0.611369 1 S S100 1 0.166779 0.666634 0.610626 1 S S101 1 0.250068 0.792110 0.611378 1 S S102 1 0.333590 0.916835 0.610570 1 S S103 1 0.083331 0.291422 0.610571 1 S S104 1 0.166552 0.416588 0.610571 1 S S105 1 0.249786 0.541637 0.610427 1 S S106 1 0.333315 0.666905 0.610480 1 S S107 1 0.416657 0.791854 0.610629 1 S S108 1 0.500000 0.916817 0.610718 1 S S109 1 0.083506 0.041478 0.610464 1 S S110 1 0.166702 0.166480 0.610567 1 S S111 1 0.249944 0.291596 0.610518 1 S S112 1 0.333215 0.416715 0.610514 1 S S113 1 0.416566 0.541844 0.610457 1 S S114 1 0.500000 0.666889 0.610554 1 S S115 1 0.583343 0.791854 0.610629 1 S S116 1 0.666410 0.916835 0.610570 1 S S117 1 0.250088 0.041584 0.610612 1 S S118 1 0.333350 0.166631 0.610525 1 S S119 1 0.416649 0.291694 0.610490 1 S S120 1 0.500000 0.416778 0.610437 1 S S121 1 0.583434 0.541844 0.610457 1 S S122 1 0.666685 0.666905 0.610480 1 S S123 1 0.749932 0.792110 0.611378 1 S S124 1 0.832878 0.916479 0.611384 1 S S125 1 0.416750 0.041755 0.610613 1 S S126 1 0.500000 0.166717 0.610593 1 S S127 1 0.583351 0.291694 0.610490 1 S S128 1 0.666785 0.416715 0.610514 1 S S129 1 0.750214 0.541637 0.610427 1 S S130 1 0.833220 0.666634 0.610626 1 S S131 1 0.919146 0.790436 0.606101 1 S S132 1 0.000000 0.916762 0.610633 1 S S133 1 0.583250 0.041755 0.610613 1 S S134 1 0.666650 0.166631 0.610525 1 S S135 1 0.750056 0.291596 0.610518 1 S S136 1 0.833448 0.416588 0.610571 1 S S137 1 0.917072 0.541412 0.611369 1 S S138 1 0.000000 0.669127 0.606125 1 S S139 1 0.749912 0.041584 0.610612 1 S S140 1 0.833298 0.166480 0.610567 1 S S141 1 0.916669 0.291422 0.610571 1 S S142 1 -0.000000 0.416336 0.610525 1 S S143 1 0.916494 0.041478 0.610464 1 S S144 1 0.000000 0.166395 0.610495 1