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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/9/00/23/9002365.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_9002365
loop_
_publ_author_name
'Hazen, R. M.'
'Weinberger, M. B.'
'Yang, H.'
'Prewitt, C. T.'
_publ_section_title
;
 Comparative high-pressure crystal chemistry of wadsleyite,
 beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25
 Sample: P = 8.49 GPa, X = .25
;
_journal_name_full               'American Mineralogist'
_journal_page_first              770
_journal_page_last               777
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Fe0.5 Mg1.5 O4 Si'
_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                   5.6485
_cell_length_b                   11.3707
_cell_length_c                   8.1594
_cell_volume                     524.057
_database_code_amcsd             0002449
_diffrn_ambient_pressure         8.49e+06
_exptl_crystal_density_diffrn    3.966
_cod_original_formula_sum        '(Mg1.5 Fe.5) Si O4'
_cod_database_code               9002365
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
Mg1 0.00000 0.00000 0.00000 0.71200
Fe1 0.00000 0.00000 0.00000 0.28800
Mg2 0.00000 0.25000 0.97190 0.86800
Fe2 0.00000 0.25000 0.97190 0.13200
Mg3 0.25000 0.12570 0.25000 0.71000
Fe3 0.25000 0.12570 0.25000 0.29000
Si 0.00000 0.12090 0.61710 1.00000
O1 0.00000 0.25000 0.22200 1.00000
O2 0.00000 0.25000 0.71930 1.00000
O3 0.00000 0.98870 0.25420 1.00000
O4 0.26220 0.12470 0.99240 1.00000