# generated using pymatgen data_Al2CuO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77305943 _cell_length_b 5.77305943 _cell_length_c 23.71176882 _cell_angle_alpha 83.45311178 _cell_angle_beta 83.45311178 _cell_angle_gamma 59.72268373 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CuO4 _chemical_formula_sum 'Al20 Cu10 O40' _cell_volume 676.55031285 _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 Al Al0 1 0.65259800 0.65259800 0.05055300 1.0 Al Al1 1 0.12074000 0.62874600 0.12539300 1.0 Al Al2 1 0.25447800 0.25447800 0.24920500 1.0 Al Al3 1 0.32526400 0.32526400 0.02340200 1.0 Al Al4 1 0.62874600 0.12074000 0.12539300 1.0 Al Al5 1 0.72052000 0.22893200 0.32555600 1.0 Al Al6 1 0.92414700 0.92414700 0.22376200 1.0 Al Al7 1 0.85446900 0.85446900 0.44913000 1.0 Al Al8 1 0.22893200 0.72052000 0.32555600 1.0 Al Al9 1 0.32056600 0.82909000 0.52545300 1.0 Al Al10 1 0.52418800 0.52418800 0.42386600 1.0 Al Al11 1 0.45492300 0.45492300 0.64803700 1.0 Al Al12 1 0.82909000 0.32056600 0.52545300 1.0 Al Al13 1 0.92085900 0.42791500 0.72572000 1.0 Al Al14 1 0.12534900 0.12534900 0.62392200 1.0 Al Al15 1 0.52306700 0.52306700 0.92533600 1.0 Al Al16 1 0.42791500 0.92085900 0.72572000 1.0 Al Al17 1 0.72238700 0.72238700 0.82661000 1.0 Al Al18 1 0.52286200 0.02737200 0.92519100 1.0 Al Al19 1 0.02737200 0.52286200 0.92519100 1.0 Cu Cu20 1 0.00062800 0.00062800 0.99900300 1.0 Cu Cu21 1 0.59907100 0.59907100 0.20020200 1.0 Cu Cu22 1 0.12035300 0.12035300 0.12531200 1.0 Cu Cu23 1 0.19889200 0.19889200 0.40025400 1.0 Cu Cu24 1 0.72005100 0.72005100 0.32568700 1.0 Cu Cu25 1 0.79905400 0.79905400 0.60091500 1.0 Cu Cu26 1 0.32020300 0.32020300 0.52540300 1.0 Cu Cu27 1 0.39955600 0.39955600 0.80079700 1.0 Cu Cu28 1 0.92114000 0.92114000 0.72592200 1.0 Cu Cu29 1 0.04833900 0.04833900 0.84950800 1.0 O O30 1 0.99689600 0.48170800 0.07384300 1.0 O O31 1 0.48170800 0.99689600 0.07384300 1.0 O O32 1 0.28637100 0.28637100 0.17118800 1.0 O O33 1 0.79298500 0.79298500 0.17193800 1.0 O O34 1 0.59627600 0.08043300 0.27395300 1.0 O O35 1 0.46639500 0.46639500 0.07708700 1.0 O O36 1 0.88695200 0.88695200 0.37091900 1.0 O O37 1 0.08043300 0.59627600 0.27395300 1.0 O O38 1 0.78036200 0.23689200 0.17421000 1.0 O O39 1 0.96300700 0.96300700 0.08210200 1.0 O O40 1 0.39285400 0.39285400 0.37216300 1.0 O O41 1 0.23689200 0.78036200 0.17421000 1.0 O O42 1 0.06760000 0.06760000 0.27607600 1.0 O O43 1 0.19608700 0.68060700 0.47377400 1.0 O O44 1 0.68060700 0.19608700 0.47377400 1.0 O O45 1 0.37975200 0.83730700 0.37432900 1.0 O O46 1 0.56237200 0.56237200 0.28278300 1.0 O O47 1 0.48753100 0.48753100 0.56979600 1.0 O O48 1 0.99324900 0.99324900 0.57189500 1.0 O O49 1 0.79495700 0.28384700 0.67244700 1.0 O O50 1 0.66793900 0.66793900 0.47560900 1.0 O O51 1 0.83730700 0.37975200 0.37432900 1.0 O O52 1 0.28384700 0.79495700 0.67244700 1.0 O O53 1 0.08676900 0.08676900 0.76330800 1.0 O O54 1 0.98014900 0.43878800 0.57381500 1.0 O O55 1 0.16266600 0.16266600 0.48265600 1.0 O O56 1 0.59318400 0.59318400 0.77240400 1.0 O O57 1 0.41299200 0.85093500 0.88045600 1.0 O O58 1 0.27109100 0.27109100 0.67388000 1.0 O O59 1 0.43878800 0.98014900 0.57381500 1.0 O O60 1 0.85093500 0.41299200 0.88045600 1.0 O O61 1 0.57766000 0.03741600 0.77568900 1.0 O O62 1 0.67451800 0.67451800 0.97371400 1.0 O O63 1 0.76565100 0.76565100 0.68376900 1.0 O O64 1 0.19590500 0.19590500 0.97249000 1.0 O O65 1 0.85135800 0.85135800 0.88064000 1.0 O O66 1 0.03741600 0.57766000 0.77568900 1.0 O O67 1 0.37059100 0.37059100 0.88434000 1.0 O O68 1 0.19678300 0.63551400 0.97239500 1.0 O O69 1 0.63551400 0.19678300 0.97239500 1.0