data_global _amcsd_formula_title 'Ba16 Cu13 N15' loop_ _publ_author_name 'Niewa R' 'DiSalvo F' _journal_name_full 'Journal of Alloys and Compounds' _journal_volume 279 _journal_year 1998 _journal_page_first 153 _journal_page_last 160 _publ_section_title ; Breaking up chains: the nitridocuprates(I) Ba(CuN), Ba16((CuN)8)(Cu2N3)(Cu3N4) and Ca4Ba(CuN2)2 _cod_database_code 1005051 ; _database_code_amcsd 0012819 _chemical_formula_sum 'Ba8 N7.5 Cu6.5' _cell_length_a 9.5611 _cell_length_b 7.2731 _cell_length_c 13.5225 _cell_angle_alpha 90 _cell_angle_beta 93.115 _cell_angle_gamma 90 _cell_volume 938.950 _exptl_crystal_density_diffrn 5.718 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba1 0.09670 0.47850 0.21380 1.00000 Ba2 0.24900 0.02140 0.16840 1.00000 Ba3 0.41070 0.31240 0.41220 1.00000 Ba4 0.76770 0.33800 0.04470 1.00000 N1 0.02900 0.21800 0.07900 0.50000 N2 0.15200 0.14100 0.33500 1.00000 N3 0.33200 0.64800 0.14400 1.00000 N4 0.49700 0.18600 0.10100 1.00000 Cu1 0.42180 0.41670 0.12840 1.00000 Cu2 0.58490 0.16860 0.22850 1.00000 Cu3 0.07700 0.32400 0.42650 0.50000 Cu4 0.08690 0.19720 0.45700 0.50000 Cu5 0.00000 0.00000 0.00000 0.50000 N5 0.00000 0.00000 0.00000 0.50000 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 0.01500 0.02700 0.15600 -0.00800 -0.02100 0.05400 Ba2 0.02300 0.00400 0.01800 0.00070 0.00540 -0.00030 Ba3 0.01600 0.00800 0.01100 0.00040 -0.00520 0.00240 Ba4 0.02000 0.06300 0.01400 -0.00700 -0.00630 -0.01200 Cu1 0.01800 0.00500 0.01900 0.00100 -0.00400 -0.00300 Cu2 0.01700 0.00700 0.01000 0.00000 -0.00600 0.00000 Cu3 0.01500 0.03500 0.02100 -0.00300 -0.00400 -0.01500 Cu4 0.01800 0.01200 0.01800 0.00200 -0.00200 -0.00400 Cu5 0.02800 0.01700 0.01800 -0.00700 -0.00600 0.00400 N5 0.02800 0.01700 0.01800 -0.00700 -0.00600 0.00400