# generated using pymatgen data_BaAl2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26560700 _cell_length_b 12.38833400 _cell_length_c 12.79071400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl2O6 _chemical_formula_sum 'Ba8 Al16 O48' _cell_volume 1151.27638632 _cell_formula_units_Z 8 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 0.89169500 0.65318100 0.57202000 1.0 Ba Ba1 1 0.10830500 0.84681900 0.07202000 1.0 Ba Ba2 1 0.60830500 0.15318100 0.42798000 1.0 Ba Ba3 1 0.39169500 0.34681900 0.92798000 1.0 Ba Ba4 1 0.10830500 0.34681900 0.42798000 1.0 Ba Ba5 1 0.89169500 0.15318100 0.92798000 1.0 Ba Ba6 1 0.39169500 0.84681900 0.57202000 1.0 Ba Ba7 1 0.60830500 0.65318100 0.07202000 1.0 Al Al8 1 0.87864900 0.99080900 0.64649200 1.0 Al Al9 1 0.12135100 0.50919100 0.14649200 1.0 Al Al10 1 0.62135100 0.49080900 0.35350800 1.0 Al Al11 1 0.37864900 0.00919100 0.85350800 1.0 Al Al12 1 0.12135100 0.00919100 0.35350800 1.0 Al Al13 1 0.87864900 0.49080900 0.85350800 1.0 Al Al14 1 0.37864900 0.50919100 0.64649200 1.0 Al Al15 1 0.62135100 0.99080900 0.14649200 1.0 Al Al16 1 0.72930600 0.84553700 0.82911000 1.0 Al Al17 1 0.27069400 0.65446300 0.32911000 1.0 Al Al18 1 0.77069400 0.34553700 0.17089000 1.0 Al Al19 1 0.22930600 0.15446300 0.67089000 1.0 Al Al20 1 0.27069400 0.15446300 0.17089000 1.0 Al Al21 1 0.72930600 0.34553700 0.67089000 1.0 Al Al22 1 0.22930600 0.65446300 0.82911000 1.0 Al Al23 1 0.77069400 0.84553700 0.32911000 1.0 O O24 1 0.82564500 0.77697400 0.93796200 1.0 O O25 1 0.17435500 0.72302600 0.43796200 1.0 O O26 1 0.67435500 0.27697400 0.06203800 1.0 O O27 1 0.32564500 0.22302600 0.56203800 1.0 O O28 1 0.17435500 0.22302600 0.06203800 1.0 O O29 1 0.82564500 0.27697400 0.56203800 1.0 O O30 1 0.32564500 0.72302600 0.93796200 1.0 O O31 1 0.67435500 0.77697400 0.43796200 1.0 O O32 1 0.66620000 0.99684500 0.57865700 1.0 O O33 1 0.33380000 0.50315500 0.07865700 1.0 O O34 1 0.83380000 0.49684500 0.42134300 1.0 O O35 1 0.16620000 0.00315500 0.92134300 1.0 O O36 1 0.33380000 0.00315500 0.42134300 1.0 O O37 1 0.66620000 0.49684500 0.92134300 1.0 O O38 1 0.16620000 0.50315500 0.57865700 1.0 O O39 1 0.83380000 0.99684500 0.07865700 1.0 O O40 1 0.69458900 0.77150900 0.71119500 1.0 O O41 1 0.30541100 0.72849100 0.21119500 1.0 O O42 1 0.80541100 0.27150900 0.28880500 1.0 O O43 1 0.19458900 0.22849100 0.78880500 1.0 O O44 1 0.30541100 0.22849100 0.28880500 1.0 O O45 1 0.69458900 0.27150900 0.78880500 1.0 O O46 1 0.19458900 0.72849100 0.71119500 1.0 O O47 1 0.80541100 0.77150900 0.21119500 1.0 O O48 1 0.97449300 0.87484500 0.58068400 1.0 O O49 1 0.02550700 0.62515500 0.08068400 1.0 O O50 1 0.52550700 0.37484500 0.41931600 1.0 O O51 1 0.47449300 0.12515500 0.91931600 1.0 O O52 1 0.02550700 0.12515500 0.41931600 1.0 O O53 1 0.97449300 0.37484500 0.91931600 1.0 O O54 1 0.47449300 0.62515500 0.58068400 1.0 O O55 1 0.52550700 0.87484500 0.08068400 1.0 O O56 1 0.86066500 0.95541100 0.77836200 1.0 O O57 1 0.13933500 0.54458900 0.27836200 1.0 O O58 1 0.63933500 0.45541100 0.22163800 1.0 O O59 1 0.36066500 0.04458900 0.72163800 1.0 O O60 1 0.13933500 0.04458900 0.22163800 1.0 O O61 1 0.86066500 0.45541100 0.72163800 1.0 O O62 1 0.36066500 0.54458900 0.77836200 1.0 O O63 1 0.63933500 0.95541100 0.27836200 1.0 O O64 1 0.51242800 0.89191100 0.87211500 1.0 O O65 1 0.48757200 0.60808900 0.37211500 1.0 O O66 1 0.98757200 0.39191100 0.12788500 1.0 O O67 1 0.01242800 0.10808900 0.62788500 1.0 O O68 1 0.48757200 0.10808900 0.12788500 1.0 O O69 1 0.51242800 0.39191100 0.62788500 1.0 O O70 1 0.01242800 0.60808900 0.87211500 1.0 O O71 1 0.98757200 0.89191100 0.37211500 1.0