#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002367.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9002367
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 = 0.00 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 Si.67 O4'
_chemical_name_mineral           Wadsleyite
_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                   5.8490
_cell_length_b                   11.8557
_cell_length_c                   8.3772
_cell_volume                     580.908
loop_
_symmetry_equiv_pos_as_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 0.96930 1.00000 0.00646
Fe3 0.25000 0.12460 0.25000 1.00000 0.00899
SiT 0.00000 0.12020 0.61790 0.67000 0.00557
FeT 0.00000 0.12020 0.61790 0.33000 0.00557
O1 0.00000 0.25000 0.22570 1.00000 0.01140
O2 0.00000 0.25000 0.72070 1.00000 0.01646
O3 0.00000 0.99200 0.25480 1.00000 0.01140
O4 0.25790 0.12230 0.99910 1.00000 0.01393