# generated using pymatgen data_Lu2FeS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68211020 _cell_length_b 7.56059606 _cell_length_c 37.61642062 _cell_angle_alpha 60.07302841 _cell_angle_beta 60.40238393 _cell_angle_gamma 60.68592034 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2FeS4 _chemical_formula_sum 'Lu20 Fe10 S40' _cell_volume 1558.33269831 _cell_formula_units_Z 10 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 Lu Lu0 1 0.12025808 0.63280563 0.12294234 1.0 Lu Lu1 1 0.63085983 0.62559841 0.02131403 1.0 Lu Lu2 1 0.62863831 0.11491078 0.12292522 1.0 Lu Lu3 1 0.62873484 0.64173360 0.12261965 1.0 Lu Lu4 1 0.66715572 0.11323689 0.22141131 1.0 Lu Lu5 1 0.11559527 0.62403546 0.32729295 1.0 Lu Lu6 1 0.61962567 0.63312390 0.22284822 1.0 Lu Lu7 1 0.62006966 0.11076649 0.32807399 1.0 Lu Lu8 1 0.62000352 0.62867697 0.32805913 1.0 Lu Lu9 1 0.12327921 0.62318548 0.52582551 1.0 Lu Lu10 1 0.66418024 0.11154938 0.42260395 1.0 Lu Lu11 1 0.62570819 0.12093413 0.52614864 1.0 Lu Lu12 1 0.62569671 0.62144060 0.52639227 1.0 Lu Lu13 1 0.62120005 0.11481575 0.62692357 1.0 Lu Lu14 1 0.13703585 0.62862637 0.72146366 1.0 Lu Lu15 1 0.62726866 0.13813937 0.72217016 1.0 Lu Lu16 1 0.62665510 0.12681908 0.82455272 1.0 Lu Lu17 1 0.11320180 0.62575985 0.92777016 1.0 Lu Lu18 1 0.62353538 0.62539448 0.82506219 1.0 Lu Lu19 1 0.62613465 0.11757744 0.92846879 1.0 Fe Fe20 1 0.24283404 0.25452544 0.04965814 1.0 Fe Fe21 1 0.20990906 0.26476212 0.25200139 1.0 Fe Fe22 1 0.20653815 0.25587660 0.45618531 1.0 Fe Fe23 1 0.62550281 0.63668267 0.42029611 1.0 Fe Fe24 1 0.18628798 0.25223567 0.65954239 1.0 Fe Fe25 1 0.05509646 0.98935612 0.59361736 1.0 Fe Fe26 1 0.05933229 0.98740167 0.79637595 1.0 Fe Fe27 1 0.19313105 0.26149130 0.85368625 1.0 Fe Fe28 1 0.62376669 0.62713667 0.72229593 1.0 Fe Fe29 1 0.62804628 0.61361659 0.93287304 1.0 S S30 1 0.37326524 0.37843659 0.07514680 1.0 S S31 1 0.38874904 0.36409683 0.17654715 1.0 S S32 1 0.37482947 0.87136804 0.07413606 1.0 S S33 1 0.86952603 0.37665412 0.07467782 1.0 S S34 1 0.39114154 0.86919187 0.17383352 1.0 S S35 1 0.37930350 0.36381489 0.27537680 1.0 S S36 1 0.37938910 0.36596791 0.37769541 1.0 S S37 1 0.37907902 0.88030374 0.27535695 1.0 S S38 1 0.87321023 0.38292778 0.17489959 1.0 S S39 1 0.87898291 0.86824584 0.07675386 1.0 S S40 1 0.87352625 0.86889466 0.17507175 1.0 S S41 1 0.84626867 0.38147036 0.27808993 1.0 S S42 1 0.39700132 0.85333991 0.37926387 1.0 S S43 1 0.38585733 0.37421142 0.47303881 1.0 S S44 1 0.36871164 0.37134431 0.57738575 1.0 S S45 1 0.38573061 0.87436376 0.47311315 1.0 S S46 1 0.87139677 0.38598128 0.37591598 1.0 S S47 1 0.87515831 0.86804522 0.27770399 1.0 S S48 1 0.87157244 0.86328513 0.37595337 1.0 S S49 1 0.84006426 0.39979896 0.47200628 1.0 S S50 1 0.36776198 0.36660082 0.67532154 1.0 S S51 1 0.40231279 0.86356592 0.57411967 1.0 S S52 1 0.37231567 0.37860055 0.77518959 1.0 S S53 1 0.36779404 0.88311126 0.67728629 1.0 S S54 1 0.88361923 0.36103101 0.57422042 1.0 S S55 1 0.87344680 0.86707625 0.47830425 1.0 S S56 1 0.88498982 0.88349887 0.57368795 1.0 S S57 1 0.83585132 0.40725687 0.67983245 1.0 S S58 1 0.41876502 0.85068451 0.76892462 1.0 S S59 1 0.37406528 0.37262555 0.87401058 1.0 S S60 1 0.37933722 0.38883330 0.97290564 1.0 S S61 1 0.87842811 0.37431177 0.77423808 1.0 S S62 1 0.37315028 0.88505299 0.87326871 1.0 S S63 1 0.87729420 0.87452739 0.67372289 1.0 S S64 1 0.87742972 0.87741117 0.77415329 1.0 S S65 1 0.83493848 0.40423453 0.87927352 1.0 S S66 1 0.40625539 0.85740505 0.96839031 1.0 S S67 1 0.86509990 0.39418969 0.96963872 1.0 S S68 1 0.88122784 0.88125871 0.87157708 1.0 S S69 1 0.87287168 0.86976624 0.97356728 1.0