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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9013993
loop_
_publ_author_name
'Simon, L.'
'Francois, M.'
'Refait, P.'
'Renaudin, G.'
'Lelaurain, M.'
'Genin, J. M. R.'
_publ_section_title
;
 Structure of Fe(II-III) layered double hydroxysulphate green rust two
 from Rietveld analysis
 Locality: synthetic
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              327
_journal_page_last               334
_journal_volume                  5
_journal_year                    2003
_chemical_formula_structural     Fe6(OH)12SO4*8H2O
_chemical_formula_sum            'Fe3 H30 O12.236 S0.5'
_space_group_IT_number           162
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.5241
_cell_length_b                   5.5241
_cell_length_c                   11.0113
_cell_volume                     291.000
_exptl_crystal_density_diffrn    2.337
_[local]_cod_chemical_formula_sum_orig 'Fe3 O12.236 S.5 H30'
_cod_original_cell_volume        290.999
_cod_database_code               9013993
_amcsd_database_code             AMCSD#0013717
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,-y,z
y,-x+y,-z
-y,-x,-z
-x+y,-x,z
-x,-x+y,z
-x,-y,-z
-x+y,y,-z
-y,x-y,z
y,x,z
x-y,x,-z
x,x-y,-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
Fe2+ 0.66667 0.33333 0.00000 1.00000 0.01121
Fe3+ 0.00000 0.00000 0.00000 1.00000 0.01121
O-H 0.32500 0.00000 0.07289 1.00000 0.01513
Wat -0.23460 0.61930 0.66330 0.35300 0.01026
S 0.00000 0.00000 0.64150 0.25000 0.01862
OA 0.00000 0.00000 0.77850 0.25000 0.01862
OB 0.25600 0.00000 0.59650 0.25000 0.01862