# generated using pymatgen data_Ba11(SiN5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.97370600 _cell_length_b 16.97370600 _cell_length_c 4.14268900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba11(SiN5)2 _chemical_formula_sum 'Ba22 Si4 N20' _cell_volume 1193.53643775 _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 0.50000000 0.50000000 0.50000000 1.0 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0 Ba Ba2 1 0.98242800 0.79489200 0.50000000 1.0 Ba Ba3 1 0.01757200 0.20510800 0.50000000 1.0 Ba Ba4 1 0.51757200 0.29489200 0.00000000 1.0 Ba Ba5 1 0.48242800 0.70510800 0.00000000 1.0 Ba Ba6 1 0.79489200 0.98242800 0.50000000 1.0 Ba Ba7 1 0.20510800 0.01757200 0.50000000 1.0 Ba Ba8 1 0.29489200 0.51757200 0.00000000 1.0 Ba Ba9 1 0.70510800 0.48242800 0.00000000 1.0 Ba Ba10 1 0.67025200 0.67025200 0.50000000 1.0 Ba Ba11 1 0.32974800 0.32974800 0.50000000 1.0 Ba Ba12 1 0.82974800 0.17025200 0.00000000 1.0 Ba Ba13 1 0.17025200 0.82974800 0.00000000 1.0 Ba Ba14 1 0.37929700 0.89095500 0.50000000 1.0 Ba Ba15 1 0.62070300 0.10904500 0.50000000 1.0 Ba Ba16 1 0.12070300 0.39095500 0.00000000 1.0 Ba Ba17 1 0.87929700 0.60904500 0.00000000 1.0 Ba Ba18 1 0.89095500 0.37929700 0.50000000 1.0 Ba Ba19 1 0.10904500 0.62070300 0.50000000 1.0 Ba Ba20 1 0.39095500 0.12070300 0.00000000 1.0 Ba Ba21 1 0.60904500 0.87929700 0.00000000 1.0 Si Si22 1 0.31442300 0.68557700 0.50000000 1.0 Si Si23 1 0.68557700 0.31442300 0.50000000 1.0 Si Si24 1 0.18557700 0.18557700 0.00000000 1.0 Si Si25 1 0.81442300 0.81442300 0.00000000 1.0 N N26 1 0.09260200 0.90739800 0.50000000 1.0 N N27 1 0.90739800 0.09260200 0.50000000 1.0 N N28 1 0.40739800 0.40739800 0.00000000 1.0 N N29 1 0.59260200 0.59260200 0.00000000 1.0 N N30 1 0.47320600 0.18537600 0.50000000 1.0 N N31 1 0.52679400 0.81462400 0.50000000 1.0 N N32 1 0.02679400 0.68537600 0.00000000 1.0 N N33 1 0.97320600 0.31462400 0.00000000 1.0 N N34 1 0.18537600 0.47320600 0.50000000 1.0 N N35 1 0.81462400 0.52679400 0.50000000 1.0 N N36 1 0.68537600 0.02679400 0.00000000 1.0 N N37 1 0.31462400 0.97320600 0.00000000 1.0 N N38 1 0.24700100 0.75299900 0.50000000 1.0 N N39 1 0.75299900 0.24700100 0.50000000 1.0 N N40 1 0.25299900 0.25299900 0.00000000 1.0 N N41 1 0.74700100 0.74700100 0.00000000 1.0 N N42 1 0.38213300 0.61786700 0.50000000 1.0 N N43 1 0.61786700 0.38213300 0.50000000 1.0 N N44 1 0.11786700 0.11786700 0.00000000 1.0 N N45 1 0.88213300 0.88213300 0.00000000 1.0