# generated using pymatgen data_Ba6Si6CN14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.54270854 _cell_length_b 16.54270854 _cell_length_c 5.54167000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000216 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Si6CN14 _chemical_formula_sum 'Ba18 Si18 C3 N42' _cell_volume 1313.36221927 _cell_formula_units_Z 3 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 0.51154900 0.68334700 0.50000000 1.0 Ba Ba1 1 0.31665300 0.82820200 0.50000000 1.0 Ba Ba2 1 0.17179800 0.48845100 0.50000000 1.0 Ba Ba3 1 0.48988100 0.13776400 0.50000000 1.0 Ba Ba4 1 0.86223600 0.35211700 0.50000000 1.0 Ba Ba5 1 0.64788300 0.51011900 0.50000000 1.0 Ba Ba6 1 0.52406300 0.84052200 0.00000000 1.0 Ba Ba7 1 0.15947800 0.68354000 0.00000000 1.0 Ba Ba8 1 0.31646000 0.47593700 0.00000000 1.0 Ba Ba9 1 0.65280700 0.16182500 0.00000000 1.0 Ba Ba10 1 0.83817500 0.49098200 0.00000000 1.0 Ba Ba11 1 0.50901800 0.34719300 0.00000000 1.0 Ba Ba12 1 0.84031000 0.82783400 0.50000000 1.0 Ba Ba13 1 0.17216600 0.01247700 0.50000000 1.0 Ba Ba14 1 0.98752300 0.15969000 0.50000000 1.0 Ba Ba15 1 0.82436400 0.01927400 0.00000000 1.0 Ba Ba16 1 0.98072600 0.80509000 0.00000000 1.0 Ba Ba17 1 0.19491000 0.17563600 0.00000000 1.0 Si Si18 1 0.55048100 0.97842500 0.50000000 1.0 Si Si19 1 0.02157500 0.57205600 0.50000000 1.0 Si Si20 1 0.42794400 0.44951900 0.50000000 1.0 Si Si21 1 0.35467800 0.11622200 0.00000000 1.0 Si Si22 1 0.88377800 0.23845600 0.00000000 1.0 Si Si23 1 0.76154400 0.64532200 0.00000000 1.0 Si Si24 1 0.35519800 0.23912400 0.50000000 1.0 Si Si25 1 0.76087600 0.11607400 0.50000000 1.0 Si Si26 1 0.88392600 0.64480200 0.50000000 1.0 Si Si27 1 0.42816200 0.97874800 0.00000000 1.0 Si Si28 1 0.02125200 0.44941400 0.00000000 1.0 Si Si29 1 0.55058600 0.57183800 0.00000000 1.0 Si Si30 1 0.68724000 0.90447500 0.50000000 1.0 Si Si31 1 0.09552500 0.78276500 0.50000000 1.0 Si Si32 1 0.21723500 0.31276000 0.50000000 1.0 Si Si33 1 0.68861800 0.78251100 0.00000000 1.0 Si Si34 1 0.21748900 0.90610700 0.00000000 1.0 Si Si35 1 0.09389300 0.31138200 0.00000000 1.0 C C36 1 0.00000000 0.00000000 0.00000000 1.0 C C37 1 0.33333300 0.66666700 0.00000000 1.0 C C38 1 0.66666700 0.33333300 0.50000000 1.0 N N39 1 0.44427500 0.09091900 0.00000000 1.0 N N40 1 0.90908100 0.35335700 0.00000000 1.0 N N41 1 0.64664300 0.55572500 0.00000000 1.0 N N42 1 0.66666700 0.33333300 0.27516000 1.0 N N43 1 0.66666700 0.33333300 0.72484000 1.0 N N44 1 0.64576200 0.09142900 0.50000000 1.0 N N45 1 0.90857100 0.55433300 0.50000000 1.0 N N46 1 0.44566700 0.35423800 0.50000000 1.0 N N47 1 0.57532900 0.88849700 0.50000000 1.0 N N48 1 0.11150300 0.68683300 0.50000000 1.0 N N49 1 0.31316700 0.42467100 0.50000000 1.0 N N50 1 0.70063900 0.85021500 0.24950900 1.0 N N51 1 0.14978500 0.85042400 0.24950900 1.0 N N52 1 0.70063900 0.85021500 0.75049100 1.0 N N53 1 0.14957600 0.29936100 0.24950900 1.0 N N54 1 0.14978500 0.85042400 0.75049100 1.0 N N55 1 0.14957600 0.29936100 0.75049100 1.0 N N56 1 0.36732400 0.18476800 0.24847600 1.0 N N57 1 0.81523200 0.18255600 0.24847600 1.0 N N58 1 0.36732400 0.18476800 0.75152400 1.0 N N59 1 0.81744400 0.63267600 0.24847600 1.0 N N60 1 0.81523200 0.18255600 0.75152400 1.0 N N61 1 0.81744400 0.63267600 0.75152400 1.0 N N62 1 0.33333300 0.66666700 0.22493500 1.0 N N63 1 0.33333300 0.66666700 0.77506500 1.0 N N64 1 0.00000000 0.00000000 0.22485600 1.0 N N65 1 0.00000000 0.00000000 0.77514400 1.0 N N66 1 0.77636100 0.01964700 0.50000000 1.0 N N67 1 0.98035300 0.75671400 0.50000000 1.0 N N68 1 0.24328600 0.22363900 0.50000000 1.0 N N69 1 0.57591300 0.68689300 0.00000000 1.0 N N70 1 0.31310700 0.88902000 0.00000000 1.0 N N71 1 0.11098000 0.42408700 0.00000000 1.0 N N72 1 0.48272000 0.96609900 0.25058600 1.0 N N73 1 0.03390100 0.51662100 0.25058600 1.0 N N74 1 0.48272000 0.96609900 0.74941400 1.0 N N75 1 0.48337900 0.51728000 0.25058600 1.0 N N76 1 0.03390100 0.51662100 0.74941400 1.0 N N77 1 0.48337900 0.51728000 0.74941400 1.0 N N78 1 0.77873500 0.75776600 0.00000000 1.0 N N79 1 0.24223400 0.02096900 0.00000000 1.0 N N80 1 0.97903100 0.22126500 0.00000000 1.0