#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002368.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_9002368
_chemical_name 'Wadsleyite'
loop_
_publ_author_name
'Hazen R M'
'Yang H'
'Prewitt C T'
_journal_name_full "American Mineralogist"
_journal_volume 85
_journal_year 2000
_journal_page_first 778
_journal_page_last 783
_publ_section_title
;
 High-pressure crystal chemistry of Fe3+-wadsleyite, beta-Fe2.33Si0.67O4
 Pressure = 1.95 GPa
;
_chemical_formula_sum 'Fe2.33 Si.67 O4'
_cell_length_a 5.8286
_cell_length_b 11.8205
_cell_length_c 8.3481
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 575.159
_symmetry_space_group_name_H-M 'I m m a'
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_Uiso_or_equiv
Fe1   0.00000   0.00000   0.00000   1.00000   0.00861
Fe2   0.00000   0.25000   0.96990   1.00000   0.00583
Fe3   0.25000   0.12450   0.25000   1.00000   0.00861
SiT   0.00000   0.12020   0.61840   0.67000   0.00570
FeT   0.00000   0.12020   0.61840   0.33000   0.00570
O1   0.00000   0.25000   0.22590   1.00000   0.01140
O2   0.00000   0.25000   0.72080   1.00000   0.02026
O3   0.00000   0.99260   0.25450   1.00000   0.01393
O4   0.25780   0.12250   0.99920   1.00000   0.01267