# generated using pymatgen data_Mn6Al31Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.53474095 _cell_length_b 12.53474095 _cell_length_c 12.38853900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 143.92274619 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn6Al31Ni2 _chemical_formula_sum 'Mn12 Al62 Ni4' _cell_volume 1146.23676845 _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 0.54088200 0.45911800 0.25000000 1.0 Mn Mn1 1 0.45911800 0.54088200 0.75000000 1.0 Mn Mn2 1 0.91811900 0.08188100 0.25000000 1.0 Mn Mn3 1 0.08188100 0.91811900 0.75000000 1.0 Mn Mn4 1 0.35838400 0.64161600 0.44765900 1.0 Mn Mn5 1 0.64161600 0.35838400 0.55234100 1.0 Mn Mn6 1 0.64161600 0.35838400 0.94765900 1.0 Mn Mn7 1 0.35838400 0.64161600 0.05234100 1.0 Mn Mn8 1 0.08762400 0.91237600 0.42185700 1.0 Mn Mn9 1 0.91237600 0.08762400 0.57814300 1.0 Mn Mn10 1 0.91237600 0.08762400 0.92185700 1.0 Mn Mn11 1 0.08762400 0.91237600 0.07814300 1.0 Al Al12 1 0.81165600 0.18834400 0.25000000 1.0 Al Al13 1 0.18834400 0.81165600 0.75000000 1.0 Al Al14 1 0.19686900 0.80313100 0.25000000 1.0 Al Al15 1 0.80313100 0.19686900 0.75000000 1.0 Al Al16 1 0.36440300 0.63559700 0.25000000 1.0 Al Al17 1 0.63559700 0.36440300 0.75000000 1.0 Al Al18 1 0.36234000 0.63766000 0.64995800 1.0 Al Al19 1 0.63766000 0.36234000 0.35004200 1.0 Al Al20 1 0.63766000 0.36234000 0.14995800 1.0 Al Al21 1 0.36234000 0.63766000 0.85004200 1.0 Al Al22 1 0.25941600 0.74058400 0.56162700 1.0 Al Al23 1 0.74058400 0.25941600 0.43837300 1.0 Al Al24 1 0.74058400 0.25941600 0.06162700 1.0 Al Al25 1 0.25941600 0.74058400 0.93837300 1.0 Al Al26 1 0.46011300 0.53988700 0.38658100 1.0 Al Al27 1 0.53988700 0.46011300 0.61341900 1.0 Al Al28 1 0.53988700 0.46011300 0.88658100 1.0 Al Al29 1 0.46011300 0.53988700 0.11341900 1.0 Al Al30 1 0.01810000 0.98190000 0.59224900 1.0 Al Al31 1 0.98190000 0.01810000 0.40775100 1.0 Al Al32 1 0.98190000 0.01810000 0.09224900 1.0 Al Al33 1 0.01810000 0.98190000 0.90775100 1.0 Al Al34 1 0.75078600 0.78084500 0.25000000 1.0 Al Al35 1 0.78084500 0.75078600 0.75000000 1.0 Al Al36 1 0.24921400 0.21915500 0.75000000 1.0 Al Al37 1 0.21915500 0.24921400 0.25000000 1.0 Al Al38 1 0.91108600 0.71162300 0.25000000 1.0 Al Al39 1 0.71162300 0.91108600 0.75000000 1.0 Al Al40 1 0.08891400 0.28837700 0.75000000 1.0 Al Al41 1 0.28837700 0.08891400 0.25000000 1.0 Al Al42 1 0.25592000 0.36334500 0.56830000 1.0 Al Al43 1 0.36334500 0.25592000 0.43170000 1.0 Al Al44 1 0.74408000 0.63665500 0.06830000 1.0 Al Al45 1 0.63665500 0.74408000 0.93170000 1.0 Al Al46 1 0.74408000 0.63665500 0.43170000 1.0 Al Al47 1 0.63665500 0.74408000 0.56830000 1.0 Al Al48 1 0.25592000 0.36334500 0.93170000 1.0 Al Al49 1 0.36334500 0.25592000 0.06830000 1.0 Al Al50 1 0.97820100 0.63501500 0.43281700 1.0 Al Al51 1 0.63501500 0.97820100 0.56718300 1.0 Al Al52 1 0.02179900 0.36498500 0.93281700 1.0 Al Al53 1 0.36498500 0.02179900 0.06718300 1.0 Al Al54 1 0.02179900 0.36498500 0.56718300 1.0 Al Al55 1 0.36498500 0.02179900 0.43281700 1.0 Al Al56 1 0.97820100 0.63501500 0.06718300 1.0 Al Al57 1 0.63501500 0.97820100 0.93281700 1.0 Al Al58 1 0.09804000 0.53450800 0.37440000 1.0 Al Al59 1 0.53450800 0.09804000 0.62560000 1.0 Al Al60 1 0.90196000 0.46549200 0.87440000 1.0 Al Al61 1 0.46549200 0.90196000 0.12560000 1.0 Al Al62 1 0.90196000 0.46549200 0.62560000 1.0 Al Al63 1 0.46549200 0.90196000 0.37440000 1.0 Al Al64 1 0.09804000 0.53450800 0.12560000 1.0 Al Al65 1 0.53450800 0.09804000 0.87440000 1.0 Al Al66 1 0.92026900 0.69830300 0.60656700 1.0 Al Al67 1 0.69830300 0.92026900 0.39343300 1.0 Al Al68 1 0.07973100 0.30169700 0.10656700 1.0 Al Al69 1 0.30169700 0.07973100 0.89343300 1.0 Al Al70 1 0.07973100 0.30169700 0.39343300 1.0 Al Al71 1 0.30169700 0.07973100 0.60656700 1.0 Al Al72 1 0.92026900 0.69830300 0.89343300 1.0 Al Al73 1 0.69830300 0.92026900 0.10656700 1.0 Ni Ni74 1 0.53094000 0.10165500 0.25000000 1.0 Ni Ni75 1 0.10165500 0.53094000 0.75000000 1.0 Ni Ni76 1 0.46906000 0.89834500 0.75000000 1.0 Ni Ni77 1 0.89834500 0.46906000 0.25000000 1.0