# generated using pymatgen data_Sc22Fe7S40 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42321035 _cell_length_b 7.38799114 _cell_length_c 36.49084769 _cell_angle_alpha 60.18373820 _cell_angle_beta 60.27265847 _cell_angle_gamma 60.70523146 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc22Fe7S40 _chemical_formula_sum 'Sc22 Fe7 S40' _cell_volume 1427.42523627 _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 Sc Sc0 1 0.45846335 0.02494044 0.99684350 1.0 Sc Sc1 1 0.50375098 0.01432680 0.09748029 1.0 Sc Sc2 1 0.46263208 0.01111386 0.20266693 1.0 Sc Sc3 1 0.50459330 0.49388848 0.09770285 1.0 Sc Sc4 1 0.50302138 0.49225209 0.20222791 1.0 Sc Sc5 1 0.50311529 0.01188215 0.29905515 1.0 Sc Sc6 1 0.45175767 0.01709002 0.40673041 1.0 Sc Sc7 1 0.00976155 0.49813259 0.09824786 1.0 Sc Sc8 1 0.50282554 0.49130659 0.29917258 1.0 Sc Sc9 1 0.50964828 0.47959984 0.40467291 1.0 Sc Sc10 1 0.99731699 0.46089648 0.60455318 1.0 Sc Sc11 1 0.00314190 0.50171261 0.70006884 1.0 Sc Sc12 1 0.50718042 0.48890172 0.49676609 1.0 Sc Sc13 1 0.00500446 0.49679091 0.30063334 1.0 Sc Sc14 1 0.49679105 0.50060611 0.60288199 1.0 Sc Sc15 1 -0.00126088 0.45989509 0.80448221 1.0 Sc Sc16 1 0.46749299 0.00168867 0.80314839 1.0 Sc Sc17 1 0.00611872 0.50062433 0.90137757 1.0 Sc Sc18 1 0.46702072 0.99673032 0.60436333 1.0 Sc Sc19 1 0.00895136 0.49925465 0.49672707 1.0 Sc Sc20 1 0.49738810 0.49974570 0.80225419 1.0 Sc Sc21 1 0.50400292 0.49951770 0.99945187 1.0 Fe Fe22 1 0.91170422 0.86549860 0.17203862 1.0 Fe Fe23 1 0.91386043 0.85401057 0.37450552 1.0 Fe Fe24 1 0.49400070 0.49707428 0.69748021 1.0 Fe Fe25 1 0.91211883 0.90604497 0.56914138 1.0 Fe Fe26 1 0.48352834 0.48933013 0.90050484 1.0 Fe Fe27 1 0.91661908 0.90852436 0.76986394 1.0 Fe Fe28 1 0.92747954 0.85674845 0.97049209 1.0 S S29 1 0.25033593 0.25354368 0.05047603 1.0 S S30 1 0.24851516 0.74300784 0.05033746 1.0 S S31 1 0.24720779 0.25585094 0.14849785 1.0 S S32 1 0.73329931 0.25667620 0.05058993 1.0 S S33 1 0.24728868 0.25617524 0.25090686 1.0 S S34 1 0.28338386 0.73920276 0.14767166 1.0 S S35 1 0.24760505 0.74030547 0.25117587 1.0 S S36 1 0.74596343 0.75367380 0.04950125 1.0 S S37 1 0.24796751 0.25481564 0.34876981 1.0 S S38 1 0.74250471 0.24764594 0.15081043 1.0 S S39 1 0.73541563 0.25695815 0.25053618 1.0 S S40 1 0.74154548 0.75575061 0.15091919 1.0 S S41 1 0.24155385 0.26424817 0.45008099 1.0 S S42 1 0.28479671 0.74238668 0.34692689 1.0 S S43 1 0.74197612 0.75526818 0.24951499 1.0 S S44 1 0.24555180 0.74458290 0.45070725 1.0 S S45 1 0.74452554 0.24530500 0.35064479 1.0 S S46 1 0.24565482 0.25106593 0.55017627 1.0 S S47 1 0.74313752 0.75691162 0.35017377 1.0 S S48 1 0.73525207 0.26678430 0.45027205 1.0 S S49 1 0.24869288 0.25279155 0.65129306 1.0 S S50 1 0.26554671 0.72245521 0.55146703 1.0 S S51 1 0.24820995 0.73992637 0.65274694 1.0 S S52 1 0.73322829 0.27003008 0.55045619 1.0 S S53 1 0.73772887 0.76167504 0.44924402 1.0 S S54 1 0.25146224 0.25565311 0.74870199 1.0 S S55 1 0.72137471 0.26648492 0.65422189 1.0 S S56 1 0.75544053 0.74968274 0.55270842 1.0 S S57 1 0.25038012 0.25333265 0.85063576 1.0 S S58 1 0.27405927 0.71625280 0.74810675 1.0 S S59 1 0.75673088 0.74972761 0.64730970 1.0 S S60 1 0.25313936 0.26921421 0.94606810 1.0 S S61 1 0.25051935 0.74116859 0.85139402 1.0 S S62 1 0.72830927 0.27377914 0.74807954 1.0 S S63 1 0.75788298 0.74944030 0.75201566 1.0 S S64 1 0.71934286 0.27169366 0.85403692 1.0 S S65 1 0.29284268 0.72361606 0.94410175 1.0 S S66 1 0.74502772 0.24653699 0.94983561 1.0 S S67 1 0.75957193 0.74857761 0.84649633 1.0 S S68 1 0.74399914 0.75467381 0.95185574 1.0