data_global _amcsd_formula_title 'Ce3 I S8 Si2' loop_ _publ_author_name 'Gauthier G' 'Kawasaki S' 'Jobic S' 'Macaudiere P' 'Brec R' 'Rouxel J' _journal_name_full 'Journal of Materials Chemistry' _journal_volume 8 _journal_year 1998 _journal_page_first 179 _journal_page_last 186 _publ_section_title ; Characterization of Ce3 (Si S4)2 I, a compound with a new structure type _cod_database_code 1008901 ; _database_code_amcsd 0016768 _chemical_formula_sum 'Ce3 I Si2 S8' _cell_length_a 15.9634 _cell_length_b 7.8502 _cell_length_c 10.8664 _cell_angle_alpha 90 _cell_angle_beta 97.931 _cell_angle_gamma 90 _cell_volume 1348.707 _exptl_crystal_density_diffrn 4.235 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ce1 0.19688 0.12029 0.68020 Ce2 0.50000 0.09620 0.75000 I1 0.00000 0.98401 0.25000 Si1 0.15960 0.46280 0.02920 S1 0.14460 0.25570 0.14630 S2 0.28161 0.56900 0.08570 S3 0.06820 0.65380 0.04260 S4 0.15010 0.39940 0.83950 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 Ce1 0.00830 0.01160 0.00810 0.00120 0.00150 0.00070 Ce2 0.00550 0.01460 0.01410 0.00000 0.00200 0.00000 I1 0.01070 0.01500 0.03960 0.00000 0.10500 0.00000 Si1 0.00700 0.01200 0.01100 0.00050 0.00170 0.00140 S1 0.00950 0.01250 0.01400 0.00120 0.00390 0.00280 S2 0.00710 0.01520 0.01100 -0.00190 0.00070 0.00100 S3 0.00750 0.01250 0.01500 0.00020 0.00000 -0.00200 S4 0.00950 0.01420 0.01000 0.00130 0.00120 -0.00150