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 = 253 K
;
_database_code_amcsd 0020095
_chemical_compound_source 'Jaroso Ravine, Sierra Almagrera, Andalusia, Almeria, Spain'
_chemical_formula_sum 'K (Fe2.79 Al.21) S2 O14 H6'
_cell_length_a 7.2931
_cell_length_b 7.2931
_cell_length_c 17.1456
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 789.783
_exptl_crystal_density_diffrn      3.121
_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   0.01370
Fe   0.50000   0.00000   0.50000   0.93000   0.00447
Al   0.50000   0.00000   0.50000   0.07000   0.00447
S   0.00000   0.00000   0.30880   1.00000   0.00660
O1   0.00000   0.00000   0.60621   1.00000   0.01020
O2   0.22272  -0.22272  -0.05393   1.00000   0.01060
O3   0.12679  -0.12679   0.13548   1.00000   0.00900
H1   0.18600  -0.18600   0.11300   1.00000   0.03000
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 0.01510 0.01510 0.01080 0.00760 0.00000 0.00000
Fe 0.00260 0.00130 0.00910 0.00065 0.00003 0.00007
Al 0.00260 0.00130 0.00910 0.00065 0.00003 0.00007
S 0.00540 0.00540 0.00910 0.00270 0.00000 0.00000
O1 0.01070 0.01070 0.00900 0.00540 0.00000 0.00000
O2 0.01150 0.01150 0.01270 0.00870 -0.00070 0.00070
O3 0.00560 0.00560 0.01490 0.00210 0.00130 -0.00130