# 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 0.35068400 0.42686100 0.22702500 1.0 Fe Fe1 1 0.59069300 0.29984500 0.10040500 1.0 Fe Fe2 1 0.11010700 0.29972300 0.10009500 1.0 Fe Fe3 1 0.79876300 0.89878200 0.30038200 1.0 Fe Fe4 1 0.89393600 0.68711300 0.40442100 1.0 Fe Fe5 1 0.99591900 0.50046400 0.49943800 1.0 Fe Fe6 1 0.50466200 0.50015000 0.49965500 1.0 Fe Fe7 1 0.10526200 0.30984700 0.59660500 1.0 Fe Fe8 1 0.20146000 0.10003200 0.69978600 1.0 Fe Fe9 1 0.29359000 0.88886800 0.80393700 1.0 Fe Fe10 1 0.38404100 0.70391000 0.89687100 1.0 Fe Fe11 1 0.91983600 0.70415600 0.89740300 1.0 Ni Ni12 1 0.15013200 0.82623200 0.02508800 1.0 Ni Ni13 1 0.69881600 0.09833300 0.20054900 1.0 Ni Ni14 1 0.54814400 0.02189300 0.42411200 1.0 Ni Ni15 1 0.60194100 0.80296000 0.10085600 1.0 Ni Ni16 1 0.04862500 0.76859900 0.17516400 1.0 Ni Ni17 1 0.29722100 0.89717800 0.30045400 1.0 Ni Ni18 1 0.75240500 0.63175600 0.62580300 1.0 Ni Ni19 1 0.80051400 0.40080600 0.30063500 1.0 Ni Ni20 1 0.24761000 0.36736800 0.37467100 1.0 Ni Ni21 1 0.94571000 0.21941100 0.82321200 1.0 Ni Ni22 1 0.00132500 0.00209300 0.50024500 1.0 Ni Ni23 1 0.45075900 0.97375200 0.57560600 1.0 Ni Ni24 1 0.69971500 0.10005000 0.69973700 1.0 Ni Ni25 1 0.19976400 0.59932900 0.69983800 1.0 Ni Ni26 1 0.64848700 0.56981600 0.77391100 1.0 Ni Ni27 1 0.50131600 0.50254500 0.99901000 1.0 Ni Ni28 1 0.40378200 0.21021300 0.89984300 1.0 Ni Ni29 1 0.84635400 0.16825300 0.97489500 1.0 S S30 1 0.30914700 0.63660500 0.05253600 1.0 S S31 1 0.40117600 0.44966000 0.14859900 1.0 S S32 1 0.77515600 0.63647700 0.05245300 1.0 S S33 1 0.30988500 0.17053700 0.05121600 1.0 S S34 1 0.89055000 0.42662700 0.14744100 1.0 S S35 1 0.50523800 0.24341400 0.25151800 1.0 S S36 1 0.42147200 0.96504200 0.14804500 1.0 S S37 1 0.80077800 0.15665700 0.05573800 1.0 S S38 1 0.60446700 0.04862800 0.34431700 1.0 S S39 1 0.98591600 0.23685300 0.25246600 1.0 S S40 1 0.89681500 0.96555400 0.14835100 1.0 S S41 1 0.51020300 0.76172000 0.25224600 1.0 S S42 1 0.07938600 0.01824400 0.35004700 1.0 S S43 1 0.70835700 0.83747200 0.45183400 1.0 S S44 1 0.62607000 0.56652000 0.34986700 1.0 S S45 1 0.99354800 0.74822200 0.25558800 1.0 S S46 1 0.17813600 0.83851400 0.45201900 1.0 S S47 1 0.80305000 0.65099200 0.54553900 1.0 S S48 1 0.08664000 0.55919700 0.35059800 1.0 S S49 1 0.70171800 0.35662300 0.45205800 1.0 S S50 1 0.29567400 0.63753200 0.54705900 1.0 S S51 1 0.91243400 0.43915600 0.65021500 1.0 S S52 1 0.82222400 0.16406300 0.54813800 1.0 S S53 1 0.19925300 0.35370500 0.45497400 1.0 S S54 1 0.00524000 0.24785000 0.74390200 1.0 S S55 1 0.37502900 0.43330600 0.65064700 1.0 S S56 1 0.29451300 0.16423100 0.54850300 1.0 S S57 1 0.91908400 0.97959800 0.65030400 1.0 S S58 1 0.11203700 0.04223500 0.85120600 1.0 S S59 1 0.48204200 0.22209000 0.74936200 1.0 S S60 1 0.02561300 0.76657900 0.74894400 1.0 S S61 1 0.20563100 0.85799600 0.94488300 1.0 S S62 1 0.39435900 0.94946800 0.65512400 1.0 S S63 1 0.57682000 0.04321500 0.85151000 1.0 S S64 1 0.10004800 0.55416400 0.84956900 1.0 S S65 1 0.48748000 0.76079000 0.74941700 1.0 S S66 1 0.69036900 0.82827000 0.94491800 1.0 S S67 1 0.22097200 0.37007800 0.94732200 1.0 S S68 1 0.60225700 0.56205200 0.85454600 1.0 S S69 1 0.69964300 0.36972200 0.94732700 1.0