# generated using pymatgen data_Fe3MoC11SeS3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.59620000 _cell_length_b 10.96932200 _cell_length_c 13.24628794 _cell_angle_alpha 57.25699732 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3MoC11SeS3O11 _chemical_formula_sum 'Fe12 Mo4 C44 Se4 S12 O44' _cell_volume 2150.51818321 _cell_formula_units_Z 4 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 0.92816900 0.36228300 0.83309100 1.0 Fe Fe1 1 0.42816900 0.63771700 0.66690900 1.0 Fe Fe2 1 0.77081800 0.48935600 0.90145200 1.0 Fe Fe3 1 0.22918200 0.51064400 0.09854800 1.0 Fe Fe4 1 0.86546700 0.02760800 0.30763200 1.0 Fe Fe5 1 0.63453300 0.02760800 0.80763200 1.0 Fe Fe6 1 0.07183100 0.63771700 0.16690900 1.0 Fe Fe7 1 0.36546700 0.97239200 0.19236800 1.0 Fe Fe8 1 0.72918200 0.48935600 0.40145200 1.0 Fe Fe9 1 0.57183100 0.36228300 0.33309100 1.0 Fe Fe10 1 0.27081800 0.51064400 0.59854800 1.0 Fe Fe11 1 0.13453300 0.97239200 0.69236800 1.0 Mo Mo12 1 0.64576200 0.23765100 0.55455700 1.0 Mo Mo13 1 0.35423800 0.76234900 0.44544300 1.0 Mo Mo14 1 0.85423800 0.23765100 0.05455700 1.0 Mo Mo15 1 0.14576200 0.76234900 0.94544300 1.0 C C16 1 0.25626000 0.44423300 0.50222300 1.0 C C17 1 0.52657800 0.65110600 0.62334400 1.0 C C18 1 0.88829700 0.06670800 0.04650100 1.0 C C19 1 0.59965200 0.96678300 0.95488300 1.0 C C20 1 0.76866400 0.97926400 0.35248000 1.0 C C21 1 0.06676200 0.48243300 0.31507000 1.0 C C22 1 0.02657800 0.34889400 0.87665600 1.0 C C23 1 0.61483500 0.86572100 0.81126500 1.0 C C24 1 0.61170300 0.06670800 0.54650100 1.0 C C25 1 0.24781200 0.84427100 0.40266800 1.0 C C26 1 0.24374000 0.44423300 0.00222300 1.0 C C27 1 0.47342200 0.34889400 0.37665600 1.0 C C28 1 0.56129900 0.23071400 0.29217500 1.0 C C29 1 0.74781200 0.15572900 0.09733200 1.0 C C30 1 0.32849100 0.55488700 0.08839100 1.0 C C31 1 0.74374000 0.55576700 0.49777700 1.0 C C32 1 0.06129900 0.76928600 0.20782500 1.0 C C33 1 0.23133600 0.02073600 0.64752000 1.0 C C34 1 0.75626000 0.55576700 0.99777700 1.0 C C35 1 0.73133600 0.97926400 0.85248000 1.0 C C36 1 0.38829700 0.93329200 0.45349900 1.0 C C37 1 0.40034800 0.03321700 0.04511700 1.0 C C38 1 0.82849100 0.44511300 0.41160900 1.0 C C39 1 0.11483500 0.13427900 0.68873500 1.0 C C40 1 0.11170300 0.93329200 0.95349900 1.0 C C41 1 0.90034800 0.96678300 0.45488300 1.0 C C42 1 0.25218800 0.84427100 0.90266800 1.0 C C43 1 0.23239700 0.34004600 0.23789400 1.0 C C44 1 0.43870100 0.76928600 0.70782500 1.0 C C45 1 0.88516500 0.86572100 0.31126500 1.0 C C46 1 0.67150900 0.44511300 0.91160900 1.0 C C47 1 0.93323800 0.51756700 0.68493000 1.0 C C48 1 0.75218800 0.15572900 0.59733200 1.0 C C49 1 0.26760300 0.34004600 0.73789400 1.0 C C50 1 0.26866400 0.02073600 0.14752000 1.0 C C51 1 0.17150900 0.55488700 0.58839100 1.0 C C52 1 0.73239700 0.65995400 0.26210600 1.0 C C53 1 0.56676200 0.51756700 0.18493000 1.0 C C54 1 0.38516500 0.13427900 0.18873500 1.0 C C55 1 0.43323800 0.48243300 0.81507000 1.0 C C56 1 0.09965200 0.03321700 0.54511700 1.0 C C57 1 0.97342200 0.65110600 0.12334400 1.0 C C58 1 0.93870100 0.23071400 0.79217500 1.0 C C59 1 0.76760300 0.65995400 0.76210600 1.0 Se Se60 1 0.63556000 0.28053500 0.73035000 1.0 Se Se61 1 0.86444000 0.28053500 0.23035000 1.0 Se Se62 1 0.13556000 0.71946500 0.76965000 1.0 Se Se63 1 0.36444000 0.71946500 0.26965000 1.0 S S64 1 0.39951200 0.51318700 0.57879800 1.0 S S65 1 0.89951200 0.48681300 0.92120200 1.0 S S66 1 0.80130100 0.32770300 0.85216700 1.0 S S67 1 0.10048800 0.51318700 0.07879800 1.0 S S68 1 0.96160400 0.18171800 0.19681000 1.0 S S69 1 0.69869900 0.32770300 0.35216700 1.0 S S70 1 0.60048800 0.48681300 0.42120200 1.0 S S71 1 0.30130100 0.67229700 0.64783300 1.0 S S72 1 0.19869900 0.67229700 0.14783300 1.0 S S73 1 0.53839600 0.18171800 0.69681000 1.0 S S74 1 0.03839600 0.81828200 0.80319000 1.0 S S75 1 0.46160400 0.81828200 0.30319000 1.0 O O76 1 0.58979300 0.65532400 0.59742400 1.0 O O77 1 0.59226000 0.96615100 0.54522200 1.0 O O78 1 0.76599000 0.77419700 0.67463600 1.0 O O79 1 0.68581400 0.11170300 0.11356600 1.0 O O80 1 0.10750800 0.58323600 0.58173800 1.0 O O81 1 0.40774000 0.03384900 0.45477800 1.0 O O82 1 0.89612000 0.75774400 0.31725000 1.0 O O83 1 0.43524800 0.38095300 0.91206000 1.0 O O84 1 0.56475200 0.61904700 0.08794000 1.0 O O85 1 0.09226000 0.03384900 0.95477800 1.0 O O86 1 0.31418600 0.88829700 0.88643400 1.0 O O87 1 0.60388000 0.75774400 0.81725000 1.0 O O88 1 0.92198400 0.92742300 0.55029000 1.0 O O89 1 0.70657500 0.94499800 0.38434200 1.0 O O90 1 0.57801600 0.92742300 0.05029000 1.0 O O91 1 0.25553000 0.40015300 0.94156000 1.0 O O92 1 0.20657500 0.05500200 0.11565800 1.0 O O93 1 0.23401000 0.22580300 0.32536400 1.0 O O94 1 0.73401000 0.77419700 0.17463600 1.0 O O95 1 0.79342500 0.94499800 0.88434200 1.0 O O96 1 0.18581400 0.88829700 0.38643400 1.0 O O97 1 0.91020700 0.65532400 0.09742400 1.0 O O98 1 0.29342500 0.05500200 0.61565800 1.0 O O99 1 0.93524800 0.61904700 0.58794000 1.0 O O100 1 0.06475200 0.38095300 0.41206000 1.0 O O101 1 0.44300600 0.85155100 0.73666600 1.0 O O102 1 0.89249200 0.41676400 0.41826200 1.0 O O103 1 0.39249200 0.58323600 0.08173800 1.0 O O104 1 0.24447000 0.40015300 0.44156000 1.0 O O105 1 0.75553000 0.59984700 0.55844000 1.0 O O106 1 0.90774000 0.96615100 0.04522200 1.0 O O107 1 0.55699400 0.14844900 0.26333400 1.0 O O108 1 0.94300600 0.14844900 0.76333400 1.0 O O109 1 0.07801600 0.07257700 0.44971000 1.0 O O110 1 0.42198400 0.07257700 0.94971000 1.0 O O111 1 0.05699400 0.85155100 0.23666600 1.0 O O112 1 0.81418600 0.11170300 0.61356600 1.0 O O113 1 0.60750800 0.41676400 0.91826200 1.0 O O114 1 0.41020700 0.34467600 0.40257600 1.0 O O115 1 0.74447000 0.59984700 0.05844000 1.0 O O116 1 0.39612000 0.24225600 0.18275000 1.0 O O117 1 0.10388000 0.24225600 0.68275000 1.0 O O118 1 0.26599000 0.22580300 0.82536400 1.0 O O119 1 0.08979300 0.34467600 0.90257600 1.0