# generated using pymatgen data_Mn6Al31Cu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.59441091 _cell_length_b 12.59441091 _cell_length_c 12.55325000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 143.89457686 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn6Al31Cu2 _chemical_formula_sum 'Mn12 Al62 Cu4' _cell_volume 1173.35199038 _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 Mn Mn0 1 0.35780800 0.64219200 0.05141800 1.0 Mn Mn1 1 0.64219200 0.35780800 0.94858200 1.0 Mn Mn2 1 0.64219200 0.35780800 0.55141800 1.0 Mn Mn3 1 0.35780800 0.64219200 0.44858200 1.0 Mn Mn4 1 0.91149500 0.08850500 0.57095100 1.0 Mn Mn5 1 0.08850500 0.91149500 0.42904900 1.0 Mn Mn6 1 0.08850500 0.91149500 0.07095100 1.0 Mn Mn7 1 0.91149500 0.08850500 0.92904900 1.0 Mn Mn8 1 0.54138900 0.45861100 0.25000000 1.0 Mn Mn9 1 0.45861100 0.54138900 0.75000000 1.0 Mn Mn10 1 0.91879200 0.08120800 0.25000000 1.0 Mn Mn11 1 0.08120800 0.91879200 0.75000000 1.0 Al Al12 1 0.19833900 0.80166100 0.25000000 1.0 Al Al13 1 0.80166100 0.19833900 0.75000000 1.0 Al Al14 1 0.09798500 0.53368200 0.12648700 1.0 Al Al15 1 0.90201500 0.46631800 0.87351300 1.0 Al Al16 1 0.90201500 0.46631800 0.62648700 1.0 Al Al17 1 0.46631800 0.90201500 0.37351300 1.0 Al Al18 1 0.09798500 0.53368200 0.37351300 1.0 Al Al19 1 0.53368200 0.09798500 0.62648700 1.0 Al Al20 1 0.53368200 0.09798500 0.87351300 1.0 Al Al21 1 0.46631800 0.90201500 0.12648700 1.0 Al Al22 1 0.74726000 0.64018400 0.06844900 1.0 Al Al23 1 0.25274000 0.35981600 0.93155100 1.0 Al Al24 1 0.25274000 0.35981600 0.56844900 1.0 Al Al25 1 0.35981600 0.25274000 0.43155100 1.0 Al Al26 1 0.74726000 0.64018400 0.43155100 1.0 Al Al27 1 0.64018400 0.74726000 0.56844900 1.0 Al Al28 1 0.64018400 0.74726000 0.93155100 1.0 Al Al29 1 0.35981600 0.25274000 0.06844900 1.0 Al Al30 1 0.98438600 0.01561400 0.09400700 1.0 Al Al31 1 0.01561400 0.98438600 0.90599300 1.0 Al Al32 1 0.01561400 0.98438600 0.59400700 1.0 Al Al33 1 0.98438600 0.01561400 0.40599300 1.0 Al Al34 1 0.74158300 0.25841700 0.05496800 1.0 Al Al35 1 0.25841700 0.74158300 0.94503200 1.0 Al Al36 1 0.25841700 0.74158300 0.55496800 1.0 Al Al37 1 0.74158300 0.25841700 0.44503200 1.0 Al Al38 1 0.22294400 0.25573600 0.25000000 1.0 Al Al39 1 0.77705600 0.74426400 0.75000000 1.0 Al Al40 1 0.74426400 0.77705600 0.25000000 1.0 Al Al41 1 0.25573600 0.22294400 0.75000000 1.0 Al Al42 1 0.08140200 0.30075000 0.10625700 1.0 Al Al43 1 0.91859800 0.69925000 0.89374300 1.0 Al Al44 1 0.91859800 0.69925000 0.60625700 1.0 Al Al45 1 0.69925000 0.91859800 0.39374300 1.0 Al Al46 1 0.08140200 0.30075000 0.39374300 1.0 Al Al47 1 0.30075000 0.08140200 0.60625700 1.0 Al Al48 1 0.30075000 0.08140200 0.89374300 1.0 Al Al49 1 0.69925000 0.91859800 0.10625700 1.0 Al Al50 1 0.92285300 0.73015600 0.25000000 1.0 Al Al51 1 0.07714700 0.26984400 0.75000000 1.0 Al Al52 1 0.26984400 0.07714700 0.25000000 1.0 Al Al53 1 0.73015600 0.92285300 0.75000000 1.0 Al Al54 1 0.36370700 0.63629300 0.25000000 1.0 Al Al55 1 0.63629300 0.36370700 0.75000000 1.0 Al Al56 1 0.46038900 0.53961100 0.11139100 1.0 Al Al57 1 0.53961100 0.46038900 0.88860900 1.0 Al Al58 1 0.53961100 0.46038900 0.61139100 1.0 Al Al59 1 0.46038900 0.53961100 0.38860900 1.0 Al Al60 1 0.63557100 0.36442900 0.14904700 1.0 Al Al61 1 0.36442900 0.63557100 0.85095300 1.0 Al Al62 1 0.36442900 0.63557100 0.64904700 1.0 Al Al63 1 0.63557100 0.36442900 0.35095300 1.0 Al Al64 1 0.97909100 0.63574600 0.06477300 1.0 Al Al65 1 0.02090900 0.36425400 0.93522700 1.0 Al Al66 1 0.02090900 0.36425400 0.56477300 1.0 Al Al67 1 0.36425400 0.02090900 0.43522700 1.0 Al Al68 1 0.97909100 0.63574600 0.43522700 1.0 Al Al69 1 0.63574600 0.97909100 0.56477300 1.0 Al Al70 1 0.63574600 0.97909100 0.93522700 1.0 Al Al71 1 0.36425400 0.02090900 0.06477300 1.0 Al Al72 1 0.81430200 0.18569800 0.25000000 1.0 Al Al73 1 0.18569800 0.81430200 0.75000000 1.0 Cu Cu74 1 0.88722000 0.45746900 0.25000000 1.0 Cu Cu75 1 0.11278000 0.54253100 0.75000000 1.0 Cu Cu76 1 0.54253100 0.11278000 0.25000000 1.0 Cu Cu77 1 0.45746900 0.88722000 0.75000000 1.0