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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002365.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_9002365
_chemical_name 'Wadsleyite'
loop_
_publ_author_name
'Hazen R M'
'Weinberger M B'
'Yang H'
'Prewitt C T'
_journal_name_full "American Mineralogist"
_journal_volume 85
_journal_year 2000
_journal_page_first 770
_journal_page_last 777
_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
;
_chemical_formula_sum '(Mg1.5 Fe.5) Si O4'
_cell_length_a 5.6485
_cell_length_b 11.3707
_cell_length_c 8.1594
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 524.057
_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
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