data_global
_chemical_name_mineral 'Jarosite'
loop_
_publ_author_name
'Mills S J'
'Nestola F'
'Kahlenberg V'
'Christy A G'
'Hejny C'
'Redhammer G J'
_journal_name_full 'American Mineralogist'
_journal_volume 98 
_journal_year 2013
_journal_page_first 1966
_journal_page_last 1971
_publ_section_title
;
 Looking for jarosite on Mars: The low-temperature crystal structure of jarosite
 Note: T = 133 K
;
_database_code_amcsd 0020098
_chemical_compound_source 'Jaroso Ravine, Sierra Almagrera, Andalusia, Almeria, Spain'
_chemical_formula_sum 'K (Fe2.79 Al.21) S2 O14 H6'
_cell_length_a 7.2907
_cell_length_b 7.2907
_cell_length_c 17.0900
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 786.704
_exptl_crystal_density_diffrn      3.133
_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
K   0.00000   0.00000   0.00000   1.00000   0.00760
Fe   0.50000   0.00000   0.50000   0.93000   0.00252
Al   0.50000   0.00000   0.50000   0.07000   0.00252
S   0.00000   0.00000   0.30918   1.00000   0.00460
O1   0.00000   0.00000   0.60530   1.00000   0.00780
O2   0.22253  -0.22253  -0.05352   1.00000   0.00690
O3   0.12697  -0.12697   0.13524   1.00000   0.00640
H1   0.18800  -0.18800   0.11400   1.00000   0.01800
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
K 0.00800 0.00800 0.00660 0.00400 0.00000 0.00000
Fe 0.00080 0.00000 0.00650 0.00001 -0.00006 -0.00011
Al 0.00080 0.00000 0.00650 0.00001 -0.00006 -0.00011
S 0.00320 0.00320 0.00750 0.00158 0.00000 0.00000
O1 0.00700 0.00700 0.00930 0.00350 0.00000 0.00000
O2 0.00620 0.00620 0.00980 0.00410 0.00000 0.00000
O3 0.00410 0.00410 0.01150 0.00240 0.00120 -0.00120