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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/27/9012762.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_9012762
loop_
_publ_author_name
'Jansen, E.'
'Kyek, A.'
'Schafer, W.'
'Schwertmann, U.'
_publ_section_title
;
 The structure of six-line ferrihydrite
 Sample: defect-free refinement
;
_journal_name_full               'Applied Physics A'
_journal_page_first              S1004
_journal_page_last               S1006
_journal_paper_doi               10.1007/s003390101175
_journal_volume                  74
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.39 O0.595'
_chemical_name_mineral           Ferrihydrite
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   2.955
_cell_length_b                   2.955
_cell_length_c                   9.37
_cell_formula_units_Z            4
_cell_volume                     70.857
_database_code_amcsd             0012029
_exptl_crystal_density_diffrn    2.934
_cod_original_formula_sum        'Fe.39 O.595'
_cod_database_code               9012762
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,1/2+z
y,-x+y,-z
-y,-x,1/2-z
-x+y,-x,z
-x,-x+y,1/2+z
-x,-y,-z
-x+y,y,1/2-z
-y,x-y,z
y,x,1/2+z
x-y,x,-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe 0.33333 0.66667 0.13600 0.39000
O1 0.00000 0.00000 0.00000 0.19000
O2 0.66667 0.33333 0.25000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 14147
2 AMCSD 0012029
