# generated using pymatgen data_Ba3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.60646820 _cell_length_b 8.60646820 _cell_length_c 11.96686350 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Si4 _chemical_formula_sum 'Ba12 Si16' _cell_volume 886.40107507 _cell_formula_units_Z 4 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 0.50000000 -0.00000000 0.75000000 1.0 Ba Ba1 1 0.50000000 -0.00000000 0.25000000 1.0 Ba Ba2 1 0.00000000 0.50000000 0.75000000 1.0 Ba Ba3 1 0.00000000 0.50000000 0.25000000 1.0 Ba Ba4 1 0.00000000 -0.00000000 0.83010238 1.0 Ba Ba5 1 0.50000000 0.50000000 0.33010238 1.0 Ba Ba6 1 0.50000000 0.50000000 0.66989762 1.0 Ba Ba7 1 0.00000000 -0.00000000 0.16989762 1.0 Ba Ba8 1 0.66401638 0.66401638 0.00000000 1.0 Ba Ba9 1 0.83598362 0.16401638 0.50000000 1.0 Ba Ba10 1 0.16401638 0.83598362 0.50000000 1.0 Ba Ba11 1 0.33598362 0.33598362 0.00000000 1.0 Si Si12 1 0.79926978 0.79926978 0.64416786 1.0 Si Si13 1 0.20073022 0.20073022 0.64416786 1.0 Si Si14 1 0.79926978 0.79926978 0.35583214 1.0 Si Si15 1 0.29926978 0.70073022 0.14416786 1.0 Si Si16 1 0.70073022 0.29926978 0.14416786 1.0 Si Si17 1 0.70073022 0.29926978 0.85583214 1.0 Si Si18 1 0.29926978 0.70073022 0.85583214 1.0 Si Si19 1 0.20073022 0.20073022 0.35583214 1.0 Si Si20 1 0.70134554 0.10231348 0.00000000 1.0 Si Si21 1 0.29865446 0.89768652 0.00000000 1.0 Si Si22 1 0.10231348 0.70134554 0.00000000 1.0 Si Si23 1 0.60231348 0.79865446 0.50000000 1.0 Si Si24 1 0.89768652 0.29865446 0.00000000 1.0 Si Si25 1 0.20134554 0.39768652 0.50000000 1.0 Si Si26 1 0.79865446 0.60231348 0.50000000 1.0 Si Si27 1 0.39768652 0.20134554 0.50000000 1.0