# generated using pymatgen data_Ba4Si22Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.42721516 _cell_length_b 10.42721516 _cell_length_c 10.50456400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.01281415 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Si22Au _chemical_formula_sum 'Ba8 Si44 Au2' _cell_volume 1142.12776780 _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 0.50251400 0.99850100 0.25000000 1.0 Ba Ba1 1 0.99850100 0.50251400 0.75000000 1.0 Ba Ba2 1 0.74176600 0.99014000 0.75000000 1.0 Ba Ba3 1 0.99014000 0.74176600 0.25000000 1.0 Ba Ba4 1 0.51082200 0.51082200 0.50000000 1.0 Ba Ba5 1 0.25563300 0.99176100 0.75000000 1.0 Ba Ba6 1 0.99176100 0.25563300 0.25000000 1.0 Ba Ba7 1 0.51082200 0.51082200 0.00000000 1.0 Si Si8 1 0.68492400 0.81811600 0.43586200 1.0 Si Si9 1 0.31328300 0.18533100 0.06611400 1.0 Si Si10 1 0.31328300 0.18533100 0.43388600 1.0 Si Si11 1 0.68492400 0.81811600 0.06413800 1.0 Si Si12 1 0.68310000 0.18498900 0.06365200 1.0 Si Si13 1 0.31320300 0.81728000 0.43569400 1.0 Si Si14 1 0.31320300 0.81728000 0.06430600 1.0 Si Si15 1 0.68310000 0.18498900 0.43634800 1.0 Si Si16 1 0.81811600 0.68492400 0.93586200 1.0 Si Si17 1 0.18533100 0.31328300 0.56611400 1.0 Si Si18 1 0.18533100 0.31328300 0.93388600 1.0 Si Si19 1 0.81811600 0.68492400 0.56413800 1.0 Si Si20 1 0.18498900 0.68310000 0.56365200 1.0 Si Si21 1 0.81728000 0.31320300 0.93569400 1.0 Si Si22 1 0.81728000 0.31320300 0.56430600 1.0 Si Si23 1 0.18498900 0.68310000 0.93634800 1.0 Si Si24 1 0.49832200 0.88286500 0.55454900 1.0 Si Si25 1 0.80738300 0.00193600 0.37236000 1.0 Si Si26 1 0.61953600 0.69912800 0.25000000 1.0 Si Si27 1 0.49678200 0.11991400 0.94431900 1.0 Si Si28 1 0.19017100 0.00099400 0.13204700 1.0 Si Si29 1 0.38008400 0.30596800 0.25000000 1.0 Si Si30 1 0.49678200 0.11991400 0.55568100 1.0 Si Si31 1 0.19017100 0.00099400 0.36795300 1.0 Si Si32 1 0.49832200 0.88286500 0.94545100 1.0 Si Si33 1 0.80738300 0.00193600 0.12764000 1.0 Si Si34 1 0.61703600 0.30315800 0.25000000 1.0 Si Si35 1 0.37931600 0.69753500 0.25000000 1.0 Si Si36 1 0.88286500 0.49832200 0.05454900 1.0 Si Si37 1 0.00193600 0.80738300 0.87236000 1.0 Si Si38 1 0.69912800 0.61953600 0.75000000 1.0 Si Si39 1 0.11991400 0.49678200 0.44431900 1.0 Si Si40 1 0.00099400 0.19017100 0.63204700 1.0 Si Si41 1 0.30596800 0.38008400 0.75000000 1.0 Si Si42 1 0.11991400 0.49678200 0.05568100 1.0 Si Si43 1 0.00099400 0.19017100 0.86795300 1.0 Si Si44 1 0.88286500 0.49832200 0.44545100 1.0 Si Si45 1 0.00193600 0.80738300 0.62764000 1.0 Si Si46 1 0.30315800 0.61703600 0.75000000 1.0 Si Si47 1 0.69753500 0.37931600 0.75000000 1.0 Si Si48 1 0.99830500 0.99830500 0.50000000 1.0 Si Si49 1 0.25035300 0.50246200 0.25000000 1.0 Si Si50 1 0.50246200 0.25035300 0.75000000 1.0 Si Si51 1 0.99830500 0.99830500 0.00000000 1.0 Au Au52 1 0.74917800 0.50049400 0.25000000 1.0 Au Au53 1 0.50049400 0.74917800 0.75000000 1.0