data_global _amcsd_formula_title 'K2Cd2(SO4)3' loop_ _publ_author_name 'Percival M J L' 'Schmahl W W' 'Salje E' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 16 _journal_year 1989 _journal_page_first 569 _journal_page_last 575 _publ_section_title ; Structure of cobalt doped K2Cd2(SO4)3 langbeinite at three temperatures above the P2_13-P2_12_12_1 phase transition, and a new trigger mechanism for the ferroelastic transformation Sample: T = 640 K ; _database_code_amcsd 0007461 _chemical_formula_sum 'K2 Cd2 S3 O12' _cell_length_a 10.3043 _cell_length_b 10.3043 _cell_length_c 10.3043 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1094.096 _exptl_crystal_density_diffrn 3.589 _symmetry_space_group_name_H-M 'P 21 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '-z,1/2-x,1/2+y' '1/2-z,1/2+x,-y' '1/2+z,-x,1/2-y' 'z,x,y' '1/2+y,-z,1/2-x' '-y,1/2-z,1/2+x' '1/2-y,1/2+z,-x' 'y,z,x' '1/2-x,1/2+y,-z' '1/2+x,-y,1/2-z' '-x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K1 0.81480 0.81480 0.81480 K2 0.05160 0.05160 0.05160 Cd1 0.33050 0.33050 0.33050 Cd2 0.58760 0.58760 0.58760 S1 0.37490 0.22630 0.01210 O1 0.09780 0.00800 0.32600 O2 0.28650 0.31710 0.95830 O3 0.41700 0.26320 0.14120 O4 0.93350 0.48780 0.24340 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 K1 0.05280 0.05280 0.05280 -0.00140 -0.00140 -0.00140 K2 0.05760 0.05760 0.05760 0.00200 0.00200 0.00200 Cd1 0.03220 0.03220 0.03220 -0.00270 -0.00270 -0.00270 Cd2 0.03110 0.03110 0.03110 -0.00160 -0.00160 -0.00160 S1 0.02390 0.02420 0.02290 0.00470 0.00180 0.00000 O1 0.03010 0.11840 0.07150 0.01530 -0.01880 -0.03770 O2 0.06250 0.05920 0.12490 0.03400 -0.04650 -0.00100 O3 0.08190 0.09090 0.04600 0.00520 -0.00910 -0.03090 O4 0.07490 0.06380 0.11220 0.04830 0.00610 0.01910