data_global _amcsd_formula_title 'Fe2(SO4)3' loop_ _publ_author_name 'Christidis P C' 'Rentzeperis P J' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 141 _journal_year 1975 _journal_page_first 233 _journal_page_last 245 _publ_section_title ; The crystal structure of the monoclinic Fe2(SO4)3 ; _database_code_amcsd 0010775 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe2 S3 O12' _cell_length_a 8.2955 _cell_length_b 8.5332 _cell_length_c 11.6304 _cell_angle_alpha 90 _cell_angle_beta 90.25 _cell_angle_gamma 90 _cell_volume 823.275 _exptl_crystal_density_diffrn 3.226 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-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_U_iso_or_equiv Fe1 0.74909 0.46575 0.61655 0.00405 Fe2 0.75297 0.03475 0.38433 0.00469 S1 0.03835 0.25224 0.49506 0.00431 S2 0.60408 0.38148 0.34898 0.00393 S3 0.60802 0.11527 0.64571 0.00431 O1 0.09030 0.12660 0.57390 0.00887 O2 0.93960 0.18940 0.39980 0.01013 O3 0.18170 0.32920 0.44790 0.00849 O4 0.94570 0.36480 0.56230 0.01001 O5 0.71210 0.47930 0.28050 0.01026 O6 0.43600 0.41800 0.32000 0.00849 O7 0.63530 0.41130 0.47120 0.00899 O8 0.62810 0.21400 0.32360 0.00963 O9 0.63350 0.00240 0.73840 0.00937 O10 0.71090 0.07220 0.54870 0.01305 O11 0.43670 0.11290 0.61130 0.01140 O12 0.65360 0.27260 0.68600 0.00849 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 Fe1 0.00380 0.00410 0.00430 -0.00010 0.00000 -0.00050 Fe2 0.00440 0.00430 0.00530 0.00100 -0.00010 -0.00030 S1 0.00310 0.00320 0.00650 0.00050 0.00040 0.00070 S2 0.00420 0.00380 0.00360 0.00050 -0.00020 0.00030 S3 0.00500 0.00430 0.00390 -0.00100 -0.00060 0.00030 O1 0.00840 0.00770 0.01060 0.00350 0.00010 0.00440 O2 0.00960 0.01160 0.00940 -0.00500 -0.00300 -0.00050 O3 0.00530 0.00720 0.01310 -0.00130 0.00390 0.00180 O4 0.00850 0.00740 0.01430 0.00500 0.00410 -0.00300 O5 0.01070 0.01410 0.00610 -0.00650 0.00080 0.00230 O6 0.00540 0.01130 0.00890 0.00530 -0.00150 -0.00270 O7 0.01010 0.01440 0.00270 -0.00090 -0.00210 -0.00160 O8 0.01230 0.00430 0.01290 0.00350 -0.00410 -0.00170 O9 0.01310 0.00820 0.00700 -0.00230 -0.00490 0.00560 O10 0.01580 0.01590 0.00740 -0.00180 0.00490 -0.00390 O11 0.00710 0.01020 0.01710 -0.00280 -0.00430 0.00630 O12 0.01490 0.00350 0.00700 -0.00460 0.00070 0.00030