# generated using pymatgen data_Ba4Si21Au2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.49770213 _cell_length_b 10.49770213 _cell_length_c 10.43827800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.03595364 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Si21Au2 _chemical_formula_sum 'Ba8 Si42 Au4' _cell_volume 1150.31627695 _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 0.49928000 0.00099100 0.25000000 1.0 Ba Ba1 1 0.00099100 0.49928000 0.75000000 1.0 Ba Ba2 1 0.75903500 0.01109200 0.75000000 1.0 Ba Ba3 1 0.01109200 0.75903500 0.25000000 1.0 Ba Ba4 1 0.48866200 0.48866200 0.50000000 1.0 Ba Ba5 1 0.24044200 0.01161000 0.75000000 1.0 Ba Ba6 1 0.01161000 0.24044200 0.25000000 1.0 Ba Ba7 1 0.48866200 0.48866200 0.00000000 1.0 Si Si8 1 0.68463700 0.81411300 0.43440600 1.0 Si Si9 1 0.31746500 0.18384700 0.06544700 1.0 Si Si10 1 0.31746500 0.18384700 0.43455300 1.0 Si Si11 1 0.68463700 0.81411300 0.06559400 1.0 Si Si12 1 0.68482600 0.18344700 0.06539700 1.0 Si Si13 1 0.31772300 0.81372700 0.43495200 1.0 Si Si14 1 0.31772300 0.81372700 0.06504800 1.0 Si Si15 1 0.68482600 0.18344700 0.43460300 1.0 Si Si16 1 0.81411300 0.68463700 0.93440600 1.0 Si Si17 1 0.18384700 0.31746500 0.56544700 1.0 Si Si18 1 0.18384700 0.31746500 0.93455300 1.0 Si Si19 1 0.81411300 0.68463700 0.56559400 1.0 Si Si20 1 0.18344700 0.68482600 0.56539700 1.0 Si Si21 1 0.81372700 0.31772300 0.93495200 1.0 Si Si22 1 0.81372700 0.31772300 0.56504800 1.0 Si Si23 1 0.18344700 0.68482600 0.93460300 1.0 Si Si24 1 0.50072000 0.88089500 0.55648300 1.0 Si Si25 1 0.80348300 0.99866800 0.36714900 1.0 Si Si26 1 0.61687000 0.69310800 0.25000000 1.0 Si Si27 1 0.50103000 0.11836100 0.94429000 1.0 Si Si28 1 0.19864500 0.99897800 0.13158200 1.0 Si Si29 1 0.38204100 0.30462600 0.25000000 1.0 Si Si30 1 0.50103000 0.11836100 0.55571000 1.0 Si Si31 1 0.19864500 0.99897800 0.36841800 1.0 Si Si32 1 0.50072000 0.88089500 0.94351700 1.0 Si Si33 1 0.80348300 0.99866800 0.13285100 1.0 Si Si34 1 0.61944800 0.30515700 0.25000000 1.0 Si Si35 1 0.38355300 0.69386400 0.25000000 1.0 Si Si36 1 0.88089500 0.50072000 0.05648300 1.0 Si Si37 1 0.99866800 0.80348300 0.86714900 1.0 Si Si38 1 0.69310800 0.61687000 0.75000000 1.0 Si Si39 1 0.11836100 0.50103000 0.44429000 1.0 Si Si40 1 0.99897800 0.19864500 0.63158200 1.0 Si Si41 1 0.30462600 0.38204100 0.75000000 1.0 Si Si42 1 0.11836100 0.50103000 0.05571000 1.0 Si Si43 1 0.99897800 0.19864500 0.86841800 1.0 Si Si44 1 0.88089500 0.50072000 0.44351700 1.0 Si Si45 1 0.99866800 0.80348300 0.63285100 1.0 Si Si46 1 0.30515700 0.61944800 0.75000000 1.0 Si Si47 1 0.69386400 0.38355300 0.75000000 1.0 Si Si48 1 0.74967700 0.49922900 0.25000000 1.0 Si Si49 1 0.49922900 0.74967700 0.75000000 1.0 Au Au50 1 0.00048100 0.00048100 0.50000000 1.0 Au Au51 1 0.25090200 0.49966000 0.25000000 1.0 Au Au52 1 0.49966000 0.25090200 0.75000000 1.0 Au Au53 1 0.00048100 0.00048100 0.00000000 1.0