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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/72/9007285.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_9007285
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'
_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: Rietveld refinement of synchrotron X-ray diffraction pattern
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              518
_journal_page_last               531
_journal_volume                  31
_journal_year                    2004
_chemical_formula_sum            'Fe3 O15 S2'
_chemical_name_mineral           'Hydronium jarosite'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3499
_cell_length_b                   7.3499
_cell_length_c                   17.0104
_cell_volume                     795.807
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'S2 Fe3 O15'
_cod_database_code               9007285
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
S 0.00000 0.00000 0.30850
Fe 0.16667 -0.16667 -0.16667
O1 0.00000 0.00000 0.39330
O2 0.22160 -0.22160 -0.05660
O3 0.12510 -0.12510 0.13600
O4 0.00000 0.00000 0.00000
_journal_paper_doi 10.1007/s00269-004-0405-z