# generated using pymatgen data_Ba4Cu2Si21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.40661007 _cell_length_b 10.40661007 _cell_length_c 10.37179200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.04433491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Cu2Si21 _chemical_formula_sum 'Ba8 Cu4 Si42' _cell_volume 1123.23915200 _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 0.49787700 0.00226800 0.25000000 1.0 Ba Ba1 1 0.00226800 0.49787700 0.75000000 1.0 Ba Ba2 1 0.74167000 0.49099900 0.25000000 1.0 Ba Ba3 1 0.49099900 0.74167000 0.75000000 1.0 Ba Ba4 1 0.00973600 0.00973600 0.50000000 1.0 Ba Ba5 1 0.25893400 0.48960000 0.25000000 1.0 Ba Ba6 1 0.48960000 0.25893400 0.75000000 1.0 Ba Ba7 1 0.00973600 0.00973600 0.00000000 1.0 Cu Cu8 1 0.49966100 0.49966100 0.50000000 1.0 Cu Cu9 1 0.25036700 0.00064500 0.75000000 1.0 Cu Cu10 1 0.00064500 0.25036700 0.25000000 1.0 Cu Cu11 1 0.49966100 0.49966100 0.00000000 1.0 Si Si12 1 0.50061000 0.68828900 0.36925800 1.0 Si Si13 1 0.61636700 0.99969400 0.55629700 1.0 Si Si14 1 0.80716200 0.88372300 0.25000000 1.0 Si Si15 1 0.50052100 0.30961900 0.12941000 1.0 Si Si16 1 0.37785900 0.99977900 0.93713700 1.0 Si Si17 1 0.18817600 0.12358400 0.25000000 1.0 Si Si18 1 0.50052100 0.30961900 0.37059000 1.0 Si Si19 1 0.37785900 0.99977900 0.56286300 1.0 Si Si20 1 0.50061000 0.68828900 0.13074200 1.0 Si Si21 1 0.61636700 0.99969400 0.94370300 1.0 Si Si22 1 0.81353200 0.12259000 0.25000000 1.0 Si Si23 1 0.19398600 0.88170400 0.25000000 1.0 Si Si24 1 0.68828900 0.50061000 0.86925800 1.0 Si Si25 1 0.99969400 0.61636700 0.05629700 1.0 Si Si26 1 0.88372300 0.80716200 0.75000000 1.0 Si Si27 1 0.30961900 0.50052100 0.62941000 1.0 Si Si28 1 0.99977900 0.37785900 0.43713700 1.0 Si Si29 1 0.12358400 0.18817600 0.75000000 1.0 Si Si30 1 0.30961900 0.50052100 0.87059000 1.0 Si Si31 1 0.99977900 0.37785900 0.06286300 1.0 Si Si32 1 0.68828900 0.50061000 0.63074200 1.0 Si Si33 1 0.99969400 0.61636700 0.44370300 1.0 Si Si34 1 0.12259000 0.81353200 0.75000000 1.0 Si Si35 1 0.88170400 0.19398600 0.75000000 1.0 Si Si36 1 0.68430900 0.81383200 0.43316000 1.0 Si Si37 1 0.31585600 0.18371700 0.06600200 1.0 Si Si38 1 0.31585600 0.18371700 0.43399800 1.0 Si Si39 1 0.68430900 0.81383200 0.06684000 1.0 Si Si40 1 0.68581200 0.18464600 0.06722400 1.0 Si Si41 1 0.31742300 0.81490600 0.43492700 1.0 Si Si42 1 0.31742300 0.81490600 0.06507300 1.0 Si Si43 1 0.68581200 0.18464600 0.43277600 1.0 Si Si44 1 0.81383200 0.68430900 0.93316000 1.0 Si Si45 1 0.18371700 0.31585600 0.56600200 1.0 Si Si46 1 0.18371700 0.31585600 0.93399800 1.0 Si Si47 1 0.81383200 0.68430900 0.56684000 1.0 Si Si48 1 0.18464600 0.68581200 0.56722400 1.0 Si Si49 1 0.81490600 0.31742300 0.93492700 1.0 Si Si50 1 0.81490600 0.31742300 0.56507300 1.0 Si Si51 1 0.18464600 0.68581200 0.93277600 1.0 Si Si52 1 0.74728900 0.00062100 0.75000000 1.0 Si Si53 1 0.00062100 0.74728900 0.25000000 1.0