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