data_global
_chemical_name_mineral 'Rhomboclase'
loop_
_publ_author_name
'Peterson R C'
'Valyashko E'
'Wang R'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 47 
_journal_year 2009
_journal_page_first 625
_journal_page_last 634
_publ_section_title
;
 The atomic structure of (H3O)Fe3+(SO4)2 and rhomboclase, (H5O2)Fe3+(SO4)2*2H2O
 Note: T = 180 K
;
_database_code_amcsd 0006292
_chemical_compound_source 'Alcoparrosa, Chile'
_chemical_formula_sum 'Fe S2 O12 H9'
_cell_length_a 9.6870
_cell_length_b 18.2040
_cell_length_c 5.4250
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 956.656
_exptl_crystal_density_diffrn      2.229
_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   0.01000
S   0.23530   0.08860   0.29230   1.00000   0.01100
O1   0.32270   0.02320   0.34170   1.00000   0.01400
O2   0.09300   0.06080   0.24820   1.00000   0.01500
O3   0.28700   0.12810   0.07800   1.00000   0.01800
O4   0.22720   0.13530   0.51140   1.00000   0.01500
Ow1   0.49040   0.09030   0.72620   1.00000   0.01500
Ow2   0.63340   0.25000   0.54490   1.00000   0.03300
Ow3a   0.38500   0.25000   0.60560   0.86000   0.02400
Ow3b   0.39100   0.25000   0.48000   0.14000   0.02400
H1   0.42800   0.09650   0.81700   1.00000   0.03100
H2   0.56500   0.10150   0.78700   1.00000   0.03900
H3   0.68100   0.21310   0.51000   1.00000   0.04500
H4   0.33700   0.21050   0.55200   1.00000   0.04500
H5   0.49500   0.25000   0.56000   1.00000   0.04500
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 0.00900 0.01500 0.00800 0.00100 0.00000 -0.00100
S 0.00900 0.01500 0.00800 0.00000 0.00000 0.00000
O1 0.01100 0.01700 0.01400 0.00100 0.00300 -0.00100
O2 0.01000 0.02400 0.01200 -0.00500 0.00200 -0.00100
O3 0.01900 0.02100 0.01200 0.00500 -0.00500 -0.00200
O4 0.01300 0.01900 0.01200 -0.00500 0.00000 0.00200
Ow1 0.01300 0.02100 0.01200 -0.00300 0.00100 -0.00200
Ow2 0.02200 0.01800 0.06000 0.00000 0.01000 0.00000
Ow3a 0.02300 0.01700 0.03200 0.00000 -0.00400 0.00000
Ow3b 0.02300 0.01700 0.03200 0.00000 -0.00400 0.00000