#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002369.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_9002369
_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 = 3.80 GPa
;
_chemical_formula_sum 'Fe2.33 Si.67 O4'
_cell_length_a 5.8076
_cell_length_b 11.7804
_cell_length_c 8.3147
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 568.857
_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   0.00874
Fe2   0.00000   0.25000   0.97030   1.00000   0.00646
Fe3   0.25000   0.12460   0.25000   1.00000   0.00861
SiT   0.00000   0.12020   0.61830   0.67000   0.00595
FeT   0.00000   0.12020   0.61830   0.33000   0.00595
O1   0.00000   0.25000   0.22720   1.00000   0.00887
O2   0.00000   0.25000   0.72370   1.00000   0.01646
O3   0.00000   0.99310   0.25480   1.00000   0.01267
O4   0.25780   0.12270   0.99960   1.00000   0.01267