#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017818.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_9017818
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
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              327
_journal_page_last               334
_journal_volume                  5
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 H14.472 O12.236 S0.5'
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.5241
_cell_length_b                   5.5241
_cell_length_c                   11.0113
_cell_volume                     291.000
_database_code_amcsd             0015518
_exptl_crystal_density_diffrn    2.248
_cod_data_source_file            inputs/fixed/downloads/20/20153.cif
_cod_data_source_block           20153
_cod_original_cell_volume        290.999
_cod_original_formula_sum        'Fe3 O12.236 S.5 H14.472'
_cod_database_code               9017818
_amcsd_formula_title             Fe6(OH)12SO4*8H2O
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe2+ 0.66667 0.33333 0.00000 1.00000 0.01121 Fe 0
Fe3+ 0.00000 0.00000 0.00000 1.00000 0.01121 Fe 0
O-H 0.32500 0.00000 0.07289 1.00000 0.01513 O 1
Wat -0.23460 0.61930 0.66330 0.35300 0.01026 O 2
S 0.00000 0.00000 0.64150 0.25000 0.01862 S 0
OA 0.00000 0.00000 0.77850 0.25000 0.01862 O 0
OB 0.25600 0.00000 0.59650 0.25000 0.01862 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:45+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015518
