# generated using pymatgen data_Ba3Si23 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.31063900 _cell_length_b 10.31063900 _cell_length_c 10.31063900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Si23 _chemical_formula_sum 'Ba6 Si46' _cell_volume 1096.11657325 _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 0.25000000 0.50000000 0.00000000 1.0 Ba Ba1 1 0.75000000 0.50000000 0.00000000 1.0 Ba Ba2 1 0.50000000 0.00000000 0.25000000 1.0 Ba Ba3 1 0.50000000 0.00000000 0.75000000 1.0 Ba Ba4 1 0.00000000 0.75000000 0.50000000 1.0 Ba Ba5 1 0.00000000 0.25000000 0.50000000 1.0 Si Si6 1 0.25000000 0.00000000 0.50000000 1.0 Si Si7 1 0.75000000 0.00000000 0.50000000 1.0 Si Si8 1 0.00000000 0.50000000 0.25000000 1.0 Si Si9 1 0.00000000 0.50000000 0.75000000 1.0 Si Si10 1 0.50000000 0.75000000 0.00000000 1.0 Si Si11 1 0.50000000 0.25000000 0.00000000 1.0 Si Si12 1 0.18425000 0.18425000 0.18425000 1.0 Si Si13 1 0.68425000 0.31575000 0.68425000 1.0 Si Si14 1 0.68425000 0.68425000 0.31575000 1.0 Si Si15 1 0.31575000 0.68425000 0.68425000 1.0 Si Si16 1 0.81575000 0.81575000 0.18425000 1.0 Si Si17 1 0.18425000 0.81575000 0.81575000 1.0 Si Si18 1 0.81575000 0.18425000 0.81575000 1.0 Si Si19 1 0.31575000 0.31575000 0.31575000 1.0 Si Si20 1 0.81575000 0.81575000 0.81575000 1.0 Si Si21 1 0.31575000 0.68425000 0.31575000 1.0 Si Si22 1 0.31575000 0.31575000 0.68425000 1.0 Si Si23 1 0.68425000 0.31575000 0.31575000 1.0 Si Si24 1 0.18425000 0.18425000 0.81575000 1.0 Si Si25 1 0.81575000 0.18425000 0.18425000 1.0 Si Si26 1 0.18425000 0.81575000 0.18425000 1.0 Si Si27 1 0.68425000 0.68425000 0.68425000 1.0 Si Si28 1 0.00000000 0.30443000 0.12055200 1.0 Si Si29 1 0.50000000 0.37944800 0.80443000 1.0 Si Si30 1 0.50000000 0.62055200 0.19557000 1.0 Si Si31 1 0.62055200 0.80443000 0.50000000 1.0 Si Si32 1 0.37944800 0.80443000 0.50000000 1.0 Si Si33 1 0.19557000 0.50000000 0.62055200 1.0 Si Si34 1 0.80443000 0.50000000 0.62055200 1.0 Si Si35 1 0.12055200 0.00000000 0.30443000 1.0 Si Si36 1 0.30443000 0.12055200 0.00000000 1.0 Si Si37 1 0.69557000 0.87944800 0.00000000 1.0 Si Si38 1 0.12055200 0.00000000 0.69557000 1.0 Si Si39 1 0.69557000 0.12055200 0.00000000 1.0 Si Si40 1 0.87944800 0.00000000 0.30443000 1.0 Si Si41 1 0.87944800 0.00000000 0.69557000 1.0 Si Si42 1 0.30443000 0.87944800 0.00000000 1.0 Si Si43 1 0.00000000 0.69557000 0.87944800 1.0 Si Si44 1 0.00000000 0.30443000 0.87944800 1.0 Si Si45 1 0.00000000 0.69557000 0.12055200 1.0 Si Si46 1 0.80443000 0.50000000 0.37944800 1.0 Si Si47 1 0.19557000 0.50000000 0.37944800 1.0 Si Si48 1 0.62055200 0.19557000 0.50000000 1.0 Si Si49 1 0.37944800 0.19557000 0.50000000 1.0 Si Si50 1 0.50000000 0.62055200 0.80443000 1.0 Si Si51 1 0.50000000 0.37944800 0.19557000 1.0