data_global
_chemical_name_mineral 'Rhomboclase'
loop_
_publ_author_name
'Mereiter K'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 21 
_journal_year 1974
_journal_page_first 216
_journal_page_last 232
_publ_section_title
;
 Die Kristallstruktur von Rhomboklas, H5O2+{Fe[SO4]2*2H2O}-
;
_database_code_amcsd 0015649
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe S2 O12 H7.62'
_cell_length_a 9.724
_cell_length_b 18.3330
_cell_length_c 5.421
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 966.402
_exptl_crystal_density_diffrn      2.197
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-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_occupancy
_atom_site_U_iso_or_equiv
Fe   0.00000   0.00000   0.00000   1.00000 ?
S   0.23640   0.08857   0.28941   1.00000 ?
O1   0.32479   0.02403   0.33763   1.00000 ?
O2   0.09503   0.05992   0.24729   1.00000 ?
O3   0.28600   0.12742   0.07466   1.00000 ?
O4   0.22899   0.13521   0.50790   1.00000 ?
O5   0.49053   0.09008   0.72747   1.00000 ?
O6   0.63550   0.25000   0.55020   1.00000 ?
O7   0.38590   0.25000   0.59970   0.81000 ?
O8   0.39130   0.25000   0.46730   0.19000   0.03065
H1   0.40600   0.10300   0.83200   1.00000   0.03800
H2   0.57800   0.10500   0.82500   1.00000   0.03800
H3   0.69000   0.20700   0.50700   1.00000   0.03800
H4   0.32800   0.20800   0.56100   0.81000   0.03800
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 0.00988 0.01279 0.01241 0.00114 -0.00013 -0.00139
S 0.01165 0.01229 0.01254 0.00025 -0.00114 0.00038
O1 0.01431 0.01165 0.02318 0.00368 -0.00507 0.00190
O2 0.00988 0.02711 0.02039 0.00051 -0.00241 -0.00912
O3 0.02888 0.03230 0.02102 0.00418 0.00671 0.00887
O4 0.02052 0.02280 0.01912 -0.00240 -0.00076 -0.00861
O5 0.01773 0.02203 0.01672 0.00494 -0.00190 -0.00469
O6 0.03812 0.00596 0.08676 0.00000 0.01444 0.00000
O7 0.03559 0.02052 0.05699 0.00000 -0.00494 0.00000