# generated using pymatgen data_TiMn2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19214719 _cell_length_b 6.17786039 _cell_length_c 30.60850379 _cell_angle_alpha 60.33739907 _cell_angle_beta 60.36002419 _cell_angle_gamma 58.73274253 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn2O4 _chemical_formula_sum 'Ti10 Mn20 O40' _cell_volume 823.94959254 _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 Ti Ti0 1 0.00860700 0.00009500 0.99953400 1.0 Ti Ti1 1 0.13153100 0.62042800 0.12541500 1.0 Ti Ti2 1 0.62046900 0.13048100 0.12563600 1.0 Ti Ti3 1 0.12560100 0.62566900 0.32485900 1.0 Ti Ti4 1 0.62566200 0.12548800 0.32488500 1.0 Ti Ti5 1 0.12552500 0.62498300 0.52490400 1.0 Ti Ti6 1 0.62550300 0.12524600 0.52491900 1.0 Ti Ti7 1 0.12617700 0.62507600 0.72436100 1.0 Ti Ti8 1 0.62643600 0.12533200 0.72481800 1.0 Ti Ti9 1 0.14336200 0.62486500 0.92089300 1.0 Mn Mn10 1 0.24230700 0.24644200 0.05110400 1.0 Mn Mn11 1 0.24029100 0.24131400 0.25257900 1.0 Mn Mn12 1 0.63150900 0.62538000 0.02446600 1.0 Mn Mn13 1 0.00851600 0.00814100 0.19770600 1.0 Mn Mn14 1 0.62641800 0.62790800 0.12447600 1.0 Mn Mn15 1 0.62664200 0.62614900 0.22465800 1.0 Mn Mn16 1 0.24119300 0.24195300 0.45163700 1.0 Mn Mn17 1 0.00906500 0.00813700 0.39826800 1.0 Mn Mn18 1 0.62534300 0.62535800 0.32498400 1.0 Mn Mn19 1 0.24148200 0.24115400 0.65155400 1.0 Mn Mn20 1 0.00943600 0.00802100 0.59817700 1.0 Mn Mn21 1 0.62542100 0.62531600 0.42490000 1.0 Mn Mn22 1 0.62506900 0.62498700 0.52501600 1.0 Mn Mn23 1 0.23870700 0.25352400 0.84957700 1.0 Mn Mn24 1 0.00771900 0.00116500 0.80080000 1.0 Mn Mn25 1 0.62603500 0.62506500 0.62479000 1.0 Mn Mn26 1 0.62643100 0.62467700 0.72488700 1.0 Mn Mn27 1 0.62649300 0.12807200 0.92536400 1.0 Mn Mn28 1 0.62979100 0.62481800 0.82430200 1.0 Mn Mn29 1 0.62528500 0.62202100 0.92547300 1.0 O O30 1 0.37672500 0.37442700 0.08086900 1.0 O O31 1 0.37162700 0.37233500 0.17040100 1.0 O O32 1 0.36163600 0.83549200 0.08094100 1.0 O O33 1 0.83327000 0.36097400 0.08167300 1.0 O O34 1 0.37350200 0.37308500 0.28121000 1.0 O O35 1 0.41859500 0.88715800 0.16858600 1.0 O O36 1 0.37177000 0.37200400 0.36972300 1.0 O O37 1 0.88829100 0.41879200 0.16829200 1.0 O O38 1 0.88356000 0.88237100 0.07545400 1.0 O O39 1 0.36437700 0.83377400 0.28055000 1.0 O O40 1 0.83341000 0.36485300 0.28051100 1.0 O O41 1 0.87748200 0.87662600 0.16834700 1.0 O O42 1 0.37219900 0.37126900 0.48153100 1.0 O O43 1 0.41721600 0.88474400 0.36968800 1.0 O O44 1 0.37220900 0.37215500 0.56962000 1.0 O O45 1 0.88531100 0.41684900 0.36963900 1.0 O O46 1 0.87911600 0.87891100 0.27985900 1.0 O O47 1 0.36491200 0.83317500 0.48020100 1.0 O O48 1 0.83300100 0.36522100 0.48016500 1.0 O O49 1 0.87749700 0.87782000 0.36858900 1.0 O O50 1 0.37307700 0.36948500 0.68135500 1.0 O O51 1 0.41757500 0.88333200 0.57012500 1.0 O O52 1 0.37632500 0.37362100 0.76817100 1.0 O O53 1 0.88481000 0.41658200 0.56989600 1.0 O O54 1 0.36634900 0.83251900 0.67959300 1.0 O O55 1 0.87809000 0.87766700 0.48027800 1.0 O O56 1 0.83378400 0.36598000 0.67932800 1.0 O O57 1 0.87801300 0.87796200 0.56850200 1.0 O O58 1 0.41976200 0.88060300 0.77093300 1.0 O O59 1 0.35480800 0.39594600 0.87870300 1.0 O O60 1 0.88645200 0.41324700 0.77038700 1.0 O O61 1 0.35456700 0.39531600 0.97050800 1.0 O O62 1 0.87856300 0.87583400 0.68018800 1.0 O O63 1 0.35567800 0.84484400 0.87832800 1.0 O O64 1 0.83928800 0.39303200 0.87473900 1.0 O O65 1 0.88086600 0.88028500 0.76764000 1.0 O O66 1 0.37579300 0.87050300 0.97593300 1.0 O O67 1 0.88696600 0.37473500 0.97459000 1.0 O O68 1 0.87683100 0.85204200 0.88398900 1.0 O O69 1 0.88467400 0.86716300 0.97602200 1.0