# generated using pymatgen data_Ba21Al40 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.61725300 _cell_length_b 10.61725242 _cell_length_c 17.39700891 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999528 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba21Al40 _chemical_formula_sum 'Ba21 Al40' _cell_volume 1698.35919608 _cell_formula_units_Z 1 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 Ba Ba0 1 0.00000000 0.33419887 0.39199665 1.0 Ba Ba1 1 0.66666700 0.33333300 0.32130702 1.0 Ba Ba2 1 0.67205163 0.00000000 0.68053836 1.0 Ba Ba3 1 0.32794837 0.32794837 0.68053836 1.0 Ba Ba4 1 -0.00000000 0.00000000 0.10665092 1.0 Ba Ba5 1 -0.00000000 0.32270398 0.60765363 1.0 Ba Ba6 1 0.32790440 -0.00000000 0.00224104 1.0 Ba Ba7 1 0.00000000 0.67205163 0.68053836 1.0 Ba Ba8 1 0.66580113 0.66580113 0.39199665 1.0 Ba Ba9 1 0.32270398 -0.00000000 0.60765363 1.0 Ba Ba10 1 0.33333300 0.66666700 0.10469897 1.0 Ba Ba11 1 0.00000000 0.66477396 0.89335818 1.0 Ba Ba12 1 0.67729602 0.67729602 0.60765363 1.0 Ba Ba13 1 0.33522604 0.33522604 0.89335818 1.0 Ba Ba14 1 0.66666700 0.33333300 0.10469897 1.0 Ba Ba15 1 0.33333300 0.66666700 0.32130702 1.0 Ba Ba16 1 -0.00000000 0.32790440 0.00224104 1.0 Ba Ba17 1 0.33419887 0.00000000 0.39199665 1.0 Ba Ba18 1 0.67209560 0.67209560 0.00224104 1.0 Ba Ba19 1 0.66477396 0.00000000 0.89335818 1.0 Ba Ba20 1 -0.00000000 0.00000000 0.32250900 1.0 Al Al21 1 0.33353031 0.52125557 0.51212383 1.0 Al Al22 1 0.15403390 0.33391280 0.21052116 1.0 Al Al23 1 0.50173650 0.16520967 0.78442349 1.0 Al Al24 1 0.82012210 0.66608720 0.21052116 1.0 Al Al25 1 0.48950591 -0.00000000 0.21212191 1.0 Al Al26 1 -0.00000000 0.00000000 0.53148367 1.0 Al Al27 1 0.33333300 0.66666700 0.90144907 1.0 Al Al28 1 0.17987790 0.84596610 0.21052116 1.0 Al Al29 1 0.19865905 0.00000000 0.79361159 1.0 Al Al30 1 -0.00000000 0.67269526 0.32544640 1.0 Al Al31 1 0.33391280 0.15403390 0.21052116 1.0 Al Al32 1 0.24713697 0.24713697 0.47635277 1.0 Al Al33 1 0.80134095 0.80134095 0.79361159 1.0 Al Al34 1 0.66666700 0.33333300 0.90144907 1.0 Al Al35 1 0.00000000 0.75286303 0.47635277 1.0 Al Al36 1 0.51049409 0.51049409 0.21212191 1.0 Al Al37 1 0.81227375 0.47874443 0.51212383 1.0 Al Al38 1 0.49826350 0.66347317 0.78442349 1.0 Al Al39 1 -0.00000000 0.48950591 0.21212191 1.0 Al Al40 1 0.84596610 0.17987790 0.21052116 1.0 Al Al41 1 0.00000000 0.66540009 0.09985308 1.0 Al Al42 1 0.32730474 0.32730474 0.32544640 1.0 Al Al43 1 0.33333300 0.66666700 0.65283394 1.0 Al Al44 1 0.00000000 0.19865905 0.79361159 1.0 Al Al45 1 0.66666700 0.33333300 0.65283394 1.0 Al Al46 1 0.16520967 0.50173650 0.78442349 1.0 Al Al47 1 0.47874443 0.81227375 0.51212383 1.0 Al Al48 1 0.18772625 0.66646969 0.51212383 1.0 Al Al49 1 0.66540009 0.00000000 0.09985308 1.0 Al Al50 1 0.33459991 0.33459991 0.09985308 1.0 Al Al51 1 0.83479033 0.33652683 0.78442349 1.0 Al Al52 1 0.67269526 -0.00000000 0.32544640 1.0 Al Al53 1 0.52125557 0.33353031 0.51212383 1.0 Al Al54 1 0.66608720 0.82012210 0.21052116 1.0 Al Al55 1 0.75286303 0.00000000 0.47635277 1.0 Al Al56 1 0.66646969 0.18772625 0.51212383 1.0 Al Al57 1 0.33652683 0.83479033 0.78442349 1.0 Al Al58 1 -0.00000000 0.00000000 0.89534155 1.0 Al Al59 1 0.66347317 0.49826350 0.78442349 1.0 Al Al60 1 -0.00000000 0.00000000 0.69527607 1.0