data_global
_chemical_name_mineral 'Jarosite'
loop_
_publ_author_name
'Becker U'
'Gasharova B'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 28 
_journal_year 2001
_journal_page_first 545
_journal_page_last 556
_publ_section_title
;
 AFM observations and simulations of jarosite growth at the molecular scale:
 probing the basis for the incorporation of foreign ions into jarosite
 as a storage mineral
;
_database_code_amcsd 0008600
_chemical_formula_sum 'K.81 H5.83 Fe2.88 S2 O13.64'
_cell_length_a 7.3110
_cell_length_b 7.3110
_cell_length_c 17.175
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 795.025
_exptl_crystal_density_diffrn      3.012
_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
K   0.00000   0.00000   0.00000   0.81000
H3O   0.00000   0.00000   0.00000   0.19000
Fe   0.00000   0.50000   0.50000   0.96000
S   0.00000   0.00000   0.30862   1.00000
O1   0.00000   0.00000   0.39399   1.00000
O2   0.22322   0.77678   0.94625   1.00000
O3   0.12707   0.87293   0.13500   0.94000
H   0.16750   0.83250   0.11693   0.94000