data_global _chemical_name_mineral 'Humboldtine' loop_ _publ_author_name 'Echigo T' 'Kimata M' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 35 _journal_year 2008 _journal_page_first 467 _journal_page_last 475 _publ_section_title ; Single-crystal X-ray diffraction and spectroscopic studies on humboldtine and lindbergite: weak Jahn-Teller effect of Fe2+ ion ; _database_code_amcsd 0019940 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe C2 O6 H4' _cell_length_a 12.011 _cell_length_b 5.557 _cell_length_c 9.920 _cell_angle_alpha 90 _cell_angle_beta 128.53 _cell_angle_gamma 90 _cell_volume 517.958 _exptl_crystal_density_diffrn 2.307 _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 _atom_site_U_iso_or_equiv Fe 0.00000 0.17040 0.25000 0.01824 C 0.04990 0.66840 0.35110 0.01608 O1 0.08480 0.46940 0.42270 0.02102 O2 0.08630 0.87160 0.42360 0.02280 O3 0.17970 0.17770 0.25730 0.02748 H1 0.26300 0.09100 0.34900 0.10385 H2 0.16700 0.13000 0.15600 0.04433 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 Fe 0.02480 0.00970 0.01620 0.00000 0.01070 0.00000 C 0.02550 0.01530 0.01330 0.00180 0.00780 0.00130 O1 0.03300 0.01260 0.01480 -0.00100 0.01110 -0.00180 O2 0.02720 0.03360 0.01830 0.00500 0.01260 0.00360 O3 0.01720 0.01520 0.01370 -0.00010 0.00860 -0.00030