data_global _amcsd_formula_title 'Ba5Si2N6' loop_ _publ_author_name 'Yamane H' 'DiSalvo F' _journal_name_full 'Journal of Alloys and Compounds' _journal_volume 240 _journal_year 1996 _journal_page_first 33 _journal_page_last 36 _publ_section_title ; Preparation and crystal structure of a new barium silicon nitride, Ba5Si2N6 _cod_database_code 1005021 ; _database_code_amcsd 0012780 _chemical_formula_sum 'N6 Ba5 Si2' _cell_length_a 6.159 _cell_length_b 10.305 _cell_length_c 15.292 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 970.560 _exptl_crystal_density_diffrn 5.659 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 0.04610 0.57350 0.14870 Ba1 0.07710 0.79880 0.43400 Ba2 0.09320 0.13680 0.51050 N2 0.14730 0.05630 0.06350 N3 0.15470 0.23630 0.21070 Ba3 0.16060 0.46330 0.31870 Si1 0.19390 0.13610 0.30670 Si2 0.30980 0.11930 0.14660 N4 0.35400 0.21330 0.38620 N5 0.35640 0.01980 0.24440 Ba4 0.42390 0.47000 0.09740 N6 0.55650 0.18030 0.10500 Ba5 0.67410 0.25840 0.26970 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ba1 0.00800 0.01100 0.00900 0.00000 0.00100 -0.00200 Ba2 0.01800 0.01800 0.01400 0.00500 0.00200 0.00000 Ba3 0.01200 0.00900 0.01100 0.00100 0.00100 0.00000 Si1 0.00700 0.00700 0.00600 -0.00100 0.00100 0.00100 Si2 0.00700 0.00800 0.00700 -0.00200 0.00000 -0.00200 Ba4 0.00900 0.01300 0.01300 0.00100 0.00000 -0.00400 Ba5 0.01200 0.01100 0.01000 0.00100 0.00100 0.00000