# generated using pymatgen data_Ba21Si2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.06270521 _cell_length_b 15.06270521 _cell_length_c 15.06270521 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba21Si2O5 _chemical_formula_sum 'Ba42 Si4 O10' _cell_volume 2416.53969002 _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 Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0 Ba Ba1 1 0.79415600 0.79415600 0.05697500 1.0 Ba Ba2 1 0.79415600 0.79415600 0.35471200 1.0 Ba Ba3 1 0.19302500 0.45584400 0.89528800 1.0 Ba Ba4 1 0.12500000 0.12500000 0.62500000 1.0 Ba Ba5 1 0.62586700 0.62586700 0.37413300 1.0 Ba Ba6 1 0.62586700 0.37413300 0.37413300 1.0 Ba Ba7 1 0.87586700 0.62413300 0.87586700 1.0 Ba Ba8 1 0.79415600 0.35471200 0.79415600 1.0 Ba Ba9 1 0.45584400 0.19302500 0.45584400 1.0 Ba Ba10 1 0.19302500 0.89528800 0.45584400 1.0 Ba Ba11 1 0.62413300 0.62413300 0.87586700 1.0 Ba Ba12 1 0.62413300 0.87586700 0.62413300 1.0 Ba Ba13 1 0.25000000 0.25000000 0.25000000 1.0 Ba Ba14 1 0.87586700 0.62413300 0.62413300 1.0 Ba Ba15 1 0.05697500 0.79415600 0.79415600 1.0 Ba Ba16 1 0.79415600 0.35471200 0.05697500 1.0 Ba Ba17 1 0.89528800 0.45584400 0.19302500 1.0 Ba Ba18 1 0.45584400 0.45584400 0.19302500 1.0 Ba Ba19 1 0.45584400 0.89528800 0.45584400 1.0 Ba Ba20 1 0.37413300 0.62586700 0.62586700 1.0 Ba Ba21 1 0.89528800 0.19302500 0.45584400 1.0 Ba Ba22 1 0.37413300 0.37413300 0.62586700 1.0 Ba Ba23 1 0.45584400 0.19302500 0.89528800 1.0 Ba Ba24 1 0.19302500 0.45584400 0.45584400 1.0 Ba Ba25 1 0.79415600 0.05697500 0.35471200 1.0 Ba Ba26 1 0.05697500 0.79415600 0.35471200 1.0 Ba Ba27 1 0.12500000 0.12500000 0.12500000 1.0 Ba Ba28 1 0.62413300 0.87586700 0.87586700 1.0 Ba Ba29 1 0.62586700 0.37413300 0.62586700 1.0 Ba Ba30 1 0.35471200 0.79415600 0.79415600 1.0 Ba Ba31 1 0.45584400 0.89528800 0.19302500 1.0 Ba Ba32 1 0.89528800 0.45584400 0.45584400 1.0 Ba Ba33 1 0.05697500 0.35471200 0.79415600 1.0 Ba Ba34 1 0.62500000 0.12500000 0.12500000 1.0 Ba Ba35 1 0.45584400 0.45584400 0.89528800 1.0 Ba Ba36 1 0.37413300 0.62586700 0.37413300 1.0 Ba Ba37 1 0.35471200 0.79415600 0.05697500 1.0 Ba Ba38 1 0.79415600 0.05697500 0.79415600 1.0 Ba Ba39 1 0.35471200 0.05697500 0.79415600 1.0 Ba Ba40 1 0.12500000 0.62500000 0.12500000 1.0 Ba Ba41 1 0.87586700 0.87586700 0.62413300 1.0 Si Si42 1 0.62500000 0.12500000 0.62500000 1.0 Si Si43 1 0.62500000 0.62500000 0.12500000 1.0 Si Si44 1 0.12500000 0.62500000 0.62500000 1.0 Si Si45 1 0.62500000 0.62500000 0.62500000 1.0 O O46 1 0.84176100 0.84176100 0.84176100 1.0 O O47 1 0.50000000 0.50000000 0.50000000 1.0 O O48 1 0.40823900 0.40823900 0.77528400 1.0 O O49 1 0.40823900 0.77528400 0.40823900 1.0 O O50 1 0.47471600 0.84176100 0.84176100 1.0 O O51 1 0.75000000 0.75000000 0.75000000 1.0 O O52 1 0.84176100 0.47471600 0.84176100 1.0 O O53 1 0.77528400 0.40823900 0.40823900 1.0 O O54 1 0.84176100 0.84176100 0.47471600 1.0 O O55 1 0.40823900 0.40823900 0.40823900 1.0