data_global
_chemical_name_mineral 'Hydroniumjarosite'
loop_
_publ_author_name
'Plasil J'
'Skoda R'
'Fejfarova K'
'Cejka J'
'Kasatkin A V'
'Dusek M'
'Talla D'
'Lapcak L'
'Machovic V'
'Dini M'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 78 
_journal_year 2014
_journal_page_first 535
_journal_page_last 547
_publ_section_title
;
 Hydroniumjarosite, (H3O)+Fe3(SO4)2(OH)6, from Cerros Pintados, Chile:
 Single-crystal X-ray diffraction and vibrational spectroscopic study
;
_database_code_amcsd 0020230
_chemical_compound_source 'Cerros Pintados, Iquique Province, Chile'
_chemical_formula_sum 'H14.31 O14.77 Na.2 K.02 Fe2.949 Al.03 (S1.97 Si.03)'
_cell_length_a 7.3408
_cell_length_b 7.3408
_cell_length_c 17.0451
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 795.457
_exptl_crystal_density_diffrn      3.041
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-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
H2  -0.05300   0.05300  -0.03600   0.38500   0.04600
O4   0.00000   0.00000   0.00000   0.77000   0.02290
Na   0.00000   0.00000   0.00000   0.20000   0.02290
K   0.00000   0.00000   0.00000   0.02000   0.02290
Fe   0.33333   0.16667   0.16667   0.98300   0.00950
Al   0.33333   0.16667   0.16667   0.01000   0.00950
S   0.66667   0.33333   0.02556   0.98500   0.01070
Si   0.66667   0.33333   0.02556   0.01500   0.01070
O1   0.66667   0.33333  -0.06013   1.00000   0.01570
O2   0.44720   0.22362   0.05494   1.00000   0.01570
O3   0.12726   0.25450   0.13504   1.00000   0.01720
H1   0.17520   0.35000   0.10940   1.00000   0.02060
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
O4 0.02630 0.02630 0.01600 0.01310 0.00000 0.00000
Na 0.02630 0.02630 0.01600 0.01310 0.00000 0.00000
K 0.02630 0.02630 0.01600 0.01310 0.00000 0.00000
Fe 0.00740 0.00980 0.01050 0.00368 0.00027 0.00014
Al 0.00740 0.00980 0.01050 0.00368 0.00027 0.00014
S 0.01190 0.01190 0.00820 0.00594 0.00000 0.00000
Si 0.01190 0.01190 0.00820 0.00594 0.00000 0.00000
O1 0.01900 0.01900 0.00900 0.00950 0.00000 0.00000
O2 0.01080 0.02090 0.01200 0.00540 0.00070 0.00030
O3 0.01010 0.01330 0.02930 0.00660 0.00480 0.00970