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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002370.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_9002370
loop_
_publ_author_name
'Hazen, R. M.'
'Yang, H.'
'Prewitt, C. T.'
_publ_section_title
;
 High-pressure crystal chemistry of Fe3+-wadsleyite, beta-Fe2.33Si0.67O4
 Pressure = 5.45 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              778
_journal_page_last               783
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Fe2.33 O4 Si0.67'
_chemical_name_mineral           Wadsleyite
_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                   5.7889
_cell_length_b                   11.7496
_cell_length_c                   8.2898
_cell_volume                     563.849
_database_code_amcsd             0002454
_diffrn_ambient_pressure         5.45e+06
_exptl_crystal_density_diffrn    5.017
_cod_original_formula_sum        'Fe2.33 Si.67 O4'
_cod_database_code               9002370
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
Fe1 0.00000 0.00000 0.00000 1.00000 0.00849
Fe2 0.00000 0.25000 0.97060 1.00000 0.00709
Fe3 0.25000 0.12450 0.25000 1.00000 0.00912
SiT 0.00000 0.12040 0.61870 0.67000 0.00595
FeT 0.00000 0.12040 0.61870 0.33000 0.00595
O1 0.00000 0.25000 0.22810 1.00000 0.00887
O2 0.00000 0.25000 0.72350 1.00000 0.01520
O3 0.00000 0.99330 0.25400 1.00000 0.01520
O4 0.25710 0.12310 0.99960 1.00000 0.01140