# generated using pymatgen data_Ba2Si5N8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79253309 _cell_length_b 6.98324848 _cell_length_c 9.39654482 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Si5N8 _chemical_formula_sum 'Ba4 Si10 N16' _cell_volume 380.09679578 _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 0.12141130 0.13201393 1.0 Ba Ba1 1 -0.00000000 0.87858870 0.63201393 1.0 Ba Ba2 1 0.50000000 0.14554932 0.50010857 1.0 Ba Ba3 1 -0.00000000 0.85445068 0.00010857 1.0 Si Si4 1 0.50000000 0.60016597 0.60362311 1.0 Si Si5 1 -0.00000000 0.39983403 0.10362311 1.0 Si Si6 1 0.50000000 0.58047676 0.03933538 1.0 Si Si7 1 -0.00000000 0.41952324 0.53933538 1.0 Si Si8 1 0.50000000 0.94757078 0.82242815 1.0 Si Si9 1 -0.00000000 0.05242922 0.32242815 1.0 Si Si10 1 0.75062982 0.33622924 0.82089716 1.0 Si Si11 1 0.74937018 0.66377076 0.32089716 1.0 Si Si12 1 0.24937018 0.33622924 0.82089716 1.0 Si Si13 1 0.25062982 0.66377076 0.32089716 1.0 N N14 1 0.50000000 0.58210677 0.22951180 1.0 N N15 1 -0.00000000 0.41789323 0.72951180 1.0 N N16 1 0.50000000 0.82349037 0.66541073 1.0 N N17 1 -0.00000000 0.17650963 0.16541073 1.0 N N18 1 0.50000000 0.42409452 0.73562433 1.0 N N19 1 -0.00000000 0.57590548 0.23562433 1.0 N N20 1 0.74676242 0.55386872 0.49330511 1.0 N N21 1 0.75323758 0.44613128 0.99330511 1.0 N N22 1 0.25323758 0.55386872 0.49330511 1.0 N N23 1 0.24676242 0.44613128 0.99330511 1.0 N N24 1 0.73731470 0.09535637 0.83021630 1.0 N N25 1 0.76268530 0.90464363 0.33021630 1.0 N N26 1 0.26268530 0.09535637 0.83021630 1.0 N N27 1 0.23731470 0.90464363 0.33021630 1.0 N N28 1 -0.00000000 0.19932021 0.47014986 1.0 N N29 1 0.50000000 0.80067979 0.97014986 1.0