# generated using pymatgen data_Mn2CuO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13410916 _cell_length_b 6.13410916 _cell_length_c 29.51957321 _cell_angle_alpha 87.44129941 _cell_angle_beta 87.44129941 _cell_angle_gamma 58.20523142 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CuO4 _chemical_formula_sum 'Mn24 Cu12 O48' _cell_volume 942.83162401 _cell_formula_units_Z 12 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 Mn Mn0 1 0.00450100 0.00450100 0.00050500 1.0 Mn Mn1 1 0.83238400 0.33515900 0.89570300 1.0 Mn Mn2 1 0.33515900 0.83238400 0.89570300 1.0 Mn Mn3 1 0.66642200 0.66642200 0.97829600 1.0 Mn Mn4 1 0.16851600 0.66796500 0.72960200 1.0 Mn Mn5 1 0.00120200 0.00120200 0.81206900 1.0 Mn Mn6 1 0.99037000 0.99037000 0.62231400 1.0 Mn Mn7 1 0.33909400 0.33909400 0.83478200 1.0 Mn Mn8 1 0.66796500 0.16851600 0.72960200 1.0 Mn Mn9 1 0.49972900 0.99997200 0.56268000 1.0 Mn Mn10 1 0.67722200 0.67722200 0.66996900 1.0 Mn Mn11 1 0.99997200 0.49972900 0.56268000 1.0 Mn Mn12 1 0.32388800 0.32388800 0.45542200 1.0 Mn Mn13 1 0.83332400 0.33333200 0.39584500 1.0 Mn Mn14 1 0.65725600 0.65725600 0.28868200 1.0 Mn Mn15 1 0.33333200 0.83332400 0.39584500 1.0 Mn Mn16 1 0.00937400 0.00937400 0.50303700 1.0 Mn Mn17 1 0.16705000 0.66627300 0.22927200 1.0 Mn Mn18 1 0.34277500 0.34277500 0.33637900 1.0 Mn Mn19 1 0.66627300 0.16705000 0.22927200 1.0 Mn Mn20 1 0.98852200 0.98852200 0.12307900 1.0 Mn Mn21 1 0.49644200 0.99966200 0.06209900 1.0 Mn Mn22 1 0.67609600 0.67609600 0.16911800 1.0 Mn Mn23 1 0.99966200 0.49644200 0.06209900 1.0 Cu Cu24 1 0.32873600 0.32873600 0.95800800 1.0 Cu Cu25 1 0.66276900 0.66276900 0.79099300 1.0 Cu Cu26 1 0.83419600 0.83419600 0.89578800 1.0 Cu Cu27 1 0.16762000 0.16762000 0.72907600 1.0 Cu Cu28 1 0.33424200 0.33424200 0.64635000 1.0 Cu Cu29 1 0.49989200 0.49989200 0.56257900 1.0 Cu Cu30 1 0.66673200 0.66673200 0.47922100 1.0 Cu Cu31 1 0.83337000 0.83337000 0.39584300 1.0 Cu Cu32 1 0.00004900 0.00004900 0.31250400 1.0 Cu Cu33 1 0.16700200 0.16700200 0.22920100 1.0 Cu Cu34 1 0.33304600 0.33304600 0.14549800 1.0 Cu Cu35 1 0.49970100 0.49970100 0.06272900 1.0 O O36 1 0.50900200 0.50900200 0.93570600 1.0 O O37 1 0.65588400 0.65588400 0.85901300 1.0 O O38 1 0.96279800 0.50229800 0.93476300 1.0 O O39 1 0.84459200 0.84459200 0.76885200 1.0 O O40 1 0.16340400 0.70681200 0.85644400 1.0 O O41 1 0.50229800 0.96279800 0.93476300 1.0 O O42 1 0.01112600 0.01112600 0.93172100 1.0 O O43 1 0.70681200 0.16340400 0.85644400 1.0 O O44 1 0.98663500 0.98663500 0.69143300 1.0 O O45 1 0.29440100 0.83907900 0.76817300 1.0 O O46 1 0.83907900 0.29440100 0.76817300 1.0 O O47 1 0.15596300 0.15596300 0.85622300 1.0 O O48 1 0.17067600 0.17067600 0.59821600 1.0 O O49 1 0.49814700 0.04021800 0.69247700 1.0 O O50 1 0.04021800 0.49814700 0.69247700 1.0 O O51 1 0.34773300 0.34773300 0.76629800 1.0 O O52 1 0.31738000 0.31738000 0.52408800 1.0 O O53 1 0.62492000 0.17300800 0.59985600 1.0 O O54 1 0.50432100 0.50432100 0.43157900 1.0 O O55 1 0.17300800 0.62492000 0.59985600 1.0 O O56 1 0.49872700 0.49872700 0.69414600 1.0 O O57 1 0.82697700 0.37467700 0.52546200 1.0 O O58 1 0.37467700 0.82697700 0.52546200 1.0 O O59 1 0.65062500 0.65062500 0.35736000 1.0 O O60 1 0.68243800 0.68243800 0.60120500 1.0 O O61 1 0.95874300 0.50635600 0.43297100 1.0 O O62 1 0.50635600 0.95874300 0.43297100 1.0 O O63 1 0.82896200 0.82896200 0.52700600 1.0 O O64 1 0.83756900 0.83756900 0.26488600 1.0 O O65 1 0.16033700 0.70797400 0.35871300 1.0 O O66 1 0.70797400 0.16033700 0.35871300 1.0 O O67 1 0.01603900 0.01603900 0.43434200 1.0 O O68 1 0.98502600 0.98502600 0.19118000 1.0 O O69 1 0.29217400 0.83962400 0.26639500 1.0 O O70 1 0.83962400 0.29217400 0.26639500 1.0 O O71 1 0.16230900 0.16230900 0.36010100 1.0 O O72 1 0.49420700 0.04153400 0.19180800 1.0 O O73 1 0.16561200 0.16561200 0.09769800 1.0 O O74 1 0.34863300 0.34863300 0.26771900 1.0 O O75 1 0.04153400 0.49420700 0.19180800 1.0 O O76 1 0.31917900 0.31917900 0.02530000 1.0 O O77 1 0.62805000 0.16815100 0.09931500 1.0 O O78 1 0.16815100 0.62805000 0.09931500 1.0 O O79 1 0.49605800 0.49605800 0.19367100 1.0 O O80 1 0.82512600 0.37382300 0.02272500 1.0 O O81 1 0.67920700 0.67920700 0.09995500 1.0 O O82 1 0.37382300 0.82512600 0.02272500 1.0 O O83 1 0.81957700 0.81957700 0.02225500 1.0