#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011571.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_9011571
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
 Sample: Fhyd6
;
_journal_name_full               Science
_journal_page_first              1726
_journal_page_last               1729
_journal_paper_doi               10.1126/science.1142525
_journal_volume                  316
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe4.93 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_formula_units_Z            2
_cell_length_a                   5.928
_cell_length_b                   5.928
_cell_length_c                   9.126
_cell_volume                     277.733
_database_code_amcsd             0015439
_exptl_crystal_density_diffrn    4.835
_cod_original_formula_sum        'Fe4.93 (O8 H)'
_cod_database_code               9011571
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe1 0.16950 0.83040 0.63650 1.00000 0.01100 Fe 0
Fe2 0.33333 0.66667 0.33790 0.97000 0.01100 Fe 0
Fe3 0.33333 0.66667 0.95950 0.96000 0.01100 Fe 0
O-H1 0.00000 0.00000 0.04460 1.00000 0.00700 O 1
O2 0.33333 0.66667 0.76340 1.00000 0.00700 O 0
O3 0.16970 0.83020 0.24670 1.00000 0.00700 O 0
O4 0.52270 0.47730 0.97960 1.00000 0.00700 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
;
2023-05-10T18:53:19+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 0015439