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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011572.cif $
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#
# 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_9011572
loop_
_publ_author_name
'Michel, F. M.'
'Ehm, L.'
'Antao, S. M.'
'Lee, P. L.'
'Chupas, P. J.'
'Liu, G.'
'Strongin, D. R.'
'Schoonen, M. A. A.'
'Phillips, B. L.'
'Parise, J. B.'
_publ_section_title
;
 The structure of ferrihydrite, a nanocrystalline material
 Locality: synthetic
 Sample: Fhyd3
;
_journal_name_full               Science
_journal_page_first              1726
_journal_page_last               1729
_journal_volume                  316
_journal_year                    2007
_chemical_formula_sum            'Fe4.87 H O8'
_chemical_name_mineral           Ferrihydrite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.953
_cell_length_b                   5.953
_cell_length_c                   9.096
_cell_volume                     279.160
_exptl_crystal_density_diffrn    4.770
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11138'
_[local]_cod_chemical_formula_sum_orig 'Fe4.87 (O8 H)'
_cod_database_code               9011572
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,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
Fe1 0.16880 0.83110 0.63580 1.00000 0.01000
Fe2 0.33333 0.66667 0.33470 0.94000 0.01000
Fe3 0.33333 0.66667 0.96000 0.93000 0.01000
O-H1 0.00000 0.00000 0.04600 1.00000 0.00800
O2 0.33333 0.66667 0.76510 1.00000 0.00800
O3 0.16700 0.83290 0.24570 1.00000 0.00800
O4 0.52580 0.47420 0.97780 1.00000 0.00800