#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/29/9002990.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_9002990
loop_
_publ_author_name
'Post, J. E.'
'Heaney, P. J.'
'Von Dreele, R. B.'
'Hanson, J. C.'
_publ_section_title
;
 Neutron and temperature-resolved synchrotron X-ray powder diffraction
 study of akaganeite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              782
_journal_page_last               788
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Cl0.42 Fe2 H2.32 O4'
_chemical_name_mineral           Akaganeite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.03
_cell_angle_gamma                90
_cell_length_a                   10.587
_cell_length_b                   3.0311
_cell_length_c                   10.515
_cell_formula_units_Z            4
_cell_volume                     337.429
_database_code_amcsd             0003079
_exptl_crystal_density_diffrn    3.798
_cod_original_formula_sum        'Fe2 O4 Cl.42 H2.32'
_cod_database_code               9002990
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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 0.85440 0.00000 0.34240 1.00000 0.01670
Fe2 0.34520 0.00000 0.14500 1.00000 0.01670
O1 0.66300 0.00000 0.28830 1.00000 0.01220
O2 0.66200 0.00000 0.04290 1.00000 0.01220
O3 0.29460 0.00000 0.33510 1.00000 0.01220
O4 0.03740 0.00000 0.32500 1.00000 0.01220
Cl 0.00000 0.13200 0.00000 0.42000 0.07500
H1 0.36700 0.09800 0.62600 0.50000 0.00900
H2 0.34800 0.05600 0.40500 0.50000 0.00900
H3 -0.10500 0.00000 0.12200 0.32000 0.00900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003079
