# generated using pymatgen data_Fe6Ni9S20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57922500 _cell_length_b 6.67640025 _cell_length_c 27.23032047 _cell_angle_alpha 96.33467012 _cell_angle_beta 90.20745797 _cell_angle_gamma 119.36699707 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe6Ni9S20 _chemical_formula_sum 'Fe12 Ni18 S40' _cell_volume 1033.73439618 _cell_formula_units_Z 2 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 Fe Fe0 1 0.12365900 0.19983600 0.22702500 1.0 Fe Fe1 1 0.49028800 0.19943900 0.10040500 1.0 Fe Fe2 1 0.01001200 0.19962800 0.10009500 1.0 Fe Fe3 1 0.49838100 0.59840000 0.30038200 1.0 Fe Fe4 1 0.48951600 0.28269300 0.40442100 1.0 Fe Fe5 1 0.49648000 0.00102600 0.49943800 1.0 Fe Fe6 1 0.00500800 0.00049500 0.49965500 1.0 Fe Fe7 1 0.50865700 0.71324200 0.59660500 1.0 Fe Fe8 1 0.50167400 0.40024500 0.69978600 1.0 Fe Fe9 1 0.48965300 0.08493000 0.80393700 1.0 Fe Fe10 1 0.48717000 0.80703900 0.89687100 1.0 Fe Fe11 1 0.02243300 0.80675200 0.89740300 1.0 Ni Ni12 1 0.12504400 0.80114500 0.02508800 1.0 Ni Ni13 1 0.49826700 0.89778500 0.20054900 1.0 Ni Ni14 1 0.12403200 0.59778100 0.42411200 1.0 Ni Ni15 1 0.50108500 0.70210400 0.10085600 1.0 Ni Ni16 1 0.87346100 0.59343600 0.17516400 1.0 Ni Ni17 1 0.99676700 0.59672400 0.30045400 1.0 Ni Ni18 1 0.12660200 0.00595300 0.62580300 1.0 Ni Ni19 1 0.49987900 0.10017100 0.30063500 1.0 Ni Ni20 1 0.87293900 0.99269700 0.37467100 1.0 Ni Ni21 1 0.12249800 0.39620000 0.82321200 1.0 Ni Ni22 1 0.50108000 0.50184800 0.50024500 1.0 Ni Ni23 1 0.87515300 0.39814700 0.57560600 1.0 Ni Ni24 1 0.99997800 0.40031300 0.69973700 1.0 Ni Ni25 1 0.49992700 0.89949200 0.69983700 1.0 Ni Ni26 1 0.87457600 0.79590600 0.77391100 1.0 Ni Ni27 1 0.50230600 0.50353500 0.99901000 1.0 Ni Ni28 1 0.50393900 0.31037100 0.89984300 1.0 Ni Ni29 1 0.87145900 0.19335800 0.97489500 1.0 S S30 1 0.25661200 0.58406900 0.05253600 1.0 S S31 1 0.25257700 0.30106200 0.14859900 1.0 S S32 1 0.72270200 0.58402400 0.05245300 1.0 S S33 1 0.25866900 0.11932100 0.05121600 1.0 S S34 1 0.74310900 0.27918600 0.14744100 1.0 S S35 1 0.25371900 0.99189600 0.25151800 1.0 S S36 1 0.27342700 0.81699700 0.14804500 1.0 S S37 1 0.74503900 0.10091900 0.05573800 1.0 S S38 1 0.26015000 0.70431100 0.34431700 1.0 S S39 1 0.73345000 0.98438700 0.25246600 1.0 S S40 1 0.74846400 0.81720300 0.14835100 1.0 S S41 1 0.25795700 0.50947400 0.25224600 1.0 S S42 1 0.72933900 0.66819700 0.35004700 1.0 S S43 1 0.25652300 0.38563800 0.45183400 1.0 S S44 1 0.27620300 0.21665300 0.34986700 1.0 S S45 1 0.73795900 0.49263300 0.25558800 1.0 S S46 1 0.72611600 0.38649500 0.45201900 1.0 S S47 1 0.25751100 0.10545300 0.54553900 1.0 S S48 1 0.73604100 0.20859800 0.35059800 1.0 S S49 1 0.24966000 0.90456600 0.45205800 1.0 S S50 1 0.74861400 0.09047300 0.54705900 1.0 S S51 1 0.26221900 0.78894100 0.65021500 1.0 S S52 1 0.27408600 0.61592500 0.54813800 1.0 S S53 1 0.74427800 0.89873100 0.45497400 1.0 S S54 1 0.26133800 0.50394800 0.74390200 1.0 S S55 1 0.72438100 0.78265900 0.65064700 1.0 S S56 1 0.74600900 0.61572700 0.54850300 1.0 S S57 1 0.26878000 0.32929500 0.65030400 1.0 S S58 1 0.26083100 0.19102900 0.85120600 1.0 S S59 1 0.73268100 0.47272900 0.74936200 1.0 S S60 1 0.27666900 0.01763500 0.74894400 1.0 S S61 1 0.26074800 0.91311300 0.94488300 1.0 S S62 1 0.73923500 0.29434400 0.65512400 1.0 S S63 1 0.72531100 0.19170600 0.85151000 1.0 S S64 1 0.25048000 0.70459600 0.84956900 1.0 S S65 1 0.73806200 0.01137300 0.74941700 1.0 S S66 1 0.74545100 0.88335200 0.94491800 1.0 S S67 1 0.27364900 0.42275600 0.94732200 1.0 S S68 1 0.74771000 0.70750500 0.85454600 1.0 S S69 1 0.75231600 0.42239400 0.94732700 1.0