data_global _amcsd_formula_title 'N5C6CdS2' loop_ _publ_author_name 'Marsh R E' 'Schomaker V' _journal_name_full 'Inorganic Chemistry' _journal_volume 18 _journal_year 1979 _journal_page_first 2331 _journal_page_last 2336 _publ_section_title ; Some incorrect space groups in Inorganic Chemistry, Volume 16 ; _database_code_amcsd 0012689 _chemical_formula_sum 'N5 C6 Cd S2' _cell_length_a 12.46 _cell_length_b 9.07 _cell_length_c 7.52 _cell_angle_alpha 121.8 _cell_angle_beta 123.4 _cell_angle_gamma 83.9 _cell_volume 582.410 _exptl_crystal_density_diffrn 1.817 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N12 0.27290 0.38600 0.29640 N34 0.47260 0.28400 0.11580 N58 0.02830 0.26760 0.55130 N69 -0.22490 0.33110 0.24460 N710 0.56070 0.29640 0.61750 C12 0.16220 0.34460 0.19950 C34 0.40190 0.21230 -0.10340 C510 -0.09780 0.12450 0.34190 C69 -0.21300 0.20580 0.31960 C711 0.69620 0.23920 0.96250 C812 0.66030 0.37390 0.89440 Cd1 0.00000 0.50000 0.50000 Cd2 0.50000 0.50000 0.50000 S12 0.00140 0.28390 0.05440 S34 0.30420 0.11240 -0.41650 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 N12 0.05489 0.03874 0.02822 0.01697 0.04679 0.03861 N34 0.08004 0.03484 0.01955 0.04040 0.04970 0.02555 N58 0.05420 0.02490 0.02524 0.03103 0.03579 0.03618 N69 0.04359 0.01711 0.01470 0.01659 0.02757 0.02069 N710 0.04982 0.02406 0.01511 0.01304 0.02011 0.02160 C12 0.05904 0.02093 0.02094 0.01697 0.03857 0.02423 C34 0.05628 0.02100 0.01865 0.02444 0.04514 0.02229 C510 0.06781 0.01892 0.03342 0.02546 0.04970 0.03354 C69 0.05559 0.02566 0.02454 0.01799 0.04097 0.03583 C711 0.04636 0.01808 0.01484 0.01735 0.02580 0.01757 C812 0.07565 0.02274 0.01498 0.00684 0.02491 0.02257 Cd1 0.04359 0.01815 0.01824 0.00836 0.02491 0.02347 Cd2 0.04290 0.02518 0.01366 0.01963 0.02618 0.02479 S12 0.04544 0.03241 0.01997 0.00304 0.03376 0.01736 S34 0.06458 0.03297 0.01518 0.01203 0.03136 0.02021