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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/73/9007330.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_9007330
loop_
_publ_author_name
'Smyth, J. R.'
'Holl, C. M.'
'Langenhorst, F.'
'Laustsen, H. M. S.'
'Rossman, G. R.'
'Kleppe, A.'
'McCammon, C. A.'
'Kawamoto, T.'
'van Aken, P. A.'
_publ_section_title
;
 Crystal chemistry of wadsleyite II and water in the Earth's interior
 Sample: 2
 Reported formula: Mg1.60 Fe.22 Al.01 H.44 Si.97 O4
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              691
_journal_page_last               705
_journal_paper_doi               10.1007/s00269-004-0431-x
_journal_volume                  31
_journal_year                    2005
_chemical_formula_sum            'Fe0.338 Mg9.292 O14 Si2.134'
_chemical_name_mineral           'Wadsleyite II'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6896
_cell_length_b                   29.104
_cell_length_c                   8.243
_cell_formula_units_Z            4
_cell_volume                     1364.959
_database_code_amcsd             0008923
_exptl_crystal_density_diffrn    2.572
_cod_original_formula_sum        'Mg9.292 Fe.338 Si2.134 O14'
_cod_database_code               9007330
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,-y,1/2+z
-x,1/2+y,-z
1/2-x,+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,1/2+y,-z
1/2+x,+y,1/2-z
-x,1/2-y,z
1/2-x,-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
Mg1 0.25000 0.25000 0.75000 0.85200 0.01000
Fe2+1 0.25000 0.25000 0.75000 0.07400 0.01000
Fe3+1 0.25000 0.25000 0.75000 0.07400 0.01000
Mg2 0.50000 0.19934 0.49270 1.00000 0.00930
Mg3 0.50000 0.09980 0.52790 0.95000 0.00980
Fe2+3 0.50000 0.09980 0.52790 0.02500 0.00980
Fe3+3 0.50000 0.09980 0.52790 0.02500 0.00980
Mg4 0.50000 0.00000 0.50000 0.91000 0.01200
Fe2+4 0.50000 0.00000 0.50000 0.04500 0.01200
Fe3+4 0.50000 0.00000 0.50000 0.04500 0.01200
Mg5 0.25000 0.15017 0.25000 0.85400 0.01160
Mg6 0.25000 0.04883 0.25000 0.96100 0.00650
Si1 0.00000 0.25000 0.37790 0.25600 0.00890
Si2 0.00000 0.15225 0.61630 0.42500 0.00200
Si3 0.00000 0.04876 0.61580 0.51400 0.01000
O1 0.00000 -0.00510 0.25180 0.50000 0.01330
O2 0.00000 0.09980 0.22630 0.50000 0.01260
O3 0.00000 0.20290 0.26360 0.50000 0.00930
O4 0.24100 0.05120 0.50560 1.00000 0.01900
O5 0.24260 0.15170 0.50320 1.00000 0.00240
O6 0.23500 0.25000 0.49480 0.50000 0.00320
O7 0.00000 0.09900 0.71710 0.50000 0.01180
O8 0.00000 0.19620 0.74290 0.50000 0.01010
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008923
