#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007284.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007284
_chemical_name 'Hydronium jarosite'
loop_
_publ_author_name
'Majzlan J'
'Stevens R'
'Boerio-Goates J'
'Woodfield B F'
'Navrotsky A'
'Burns P C'
'Crawford M K'
'Amos T G'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 31
_journal_year 2004
_journal_page_first 518
_journal_page_last 531
_publ_section_title
;
 Thermodynamic properties, low-temperature heat-capacity anomalies,
 and single-crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6
 Note: Single-crystal X-ray diffraction refinement
;
_chemical_formula_sum 'S2 Fe2.919 O14.905 H6'
_cell_length_a 7.3559
_cell_length_b 7.3559
_cell_length_c 17.0186
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 797.491
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_symmetry_equiv_pos_as_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_Uiso_or_equiv
S   0.00000   0.00000   0.30780   1.00000   0.01200
Fe   0.16667  -0.16667  -0.16667   0.97300   0.01300
O1   0.00000   0.00000   0.39360   1.00000   0.01800
O2   0.22390  -0.22390  -0.05500   1.00000   0.01800
O3   0.12700  -0.12700   0.13510   1.00000   0.01900
O4   0.00000   0.00000   0.00000   0.90500   0.03200
H   0.16600  -0.16600   0.11600   1.00000 ?