data_global
_chemical_name_mineral 'Wadsleyite'
loop_
_publ_author_name
'Woodland A B'
'Angel R J'
_journal_name_full 'American Mineralogist'
_journal_volume 83 
_journal_year 1998
_journal_page_first 404
_journal_page_last 408
_publ_section_title
;
 Crystal structure of a new spinelloid with the wadsleyite structure in the
 system Fe2SiO4-Fe3O4 and implications for the Earth's mantle
 Fe2.45Si.55O4
;
_database_code_amcsd 0001980
_chemical_formula_sum 'Fe2.45 Si.55 O4'
_cell_length_a 5.8559
_cell_length_b 11.8936
_cell_length_c 8.3684
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 582.840
_exptl_crystal_density_diffrn      4.929
_symmetry_space_group_name_H-M 'I m m a'
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
Fe1   0.00000   0.00000   0.00000   1.00000
Fe2   0.00000   0.25000   0.96966   1.00000
Fe3   0.25000   0.12496   0.25000   1.00000
Si   0.00000   0.11991   0.61800   0.55000
Fe   0.00000   0.11991   0.61800   0.45000
O1   0.00000   0.25000   0.22550   1.00000
O2   0.00000   0.25000   0.72340   1.00000
O3   0.00000  -0.00410   0.25440   1.00000
O4   0.25560   0.12220   0.00140   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.01164 0.01247 0.01171 0.00000 0.00000 0.00000
Fe2 0.01077 0.01218 0.00993 0.00000 0.00000 0.00000
Fe3 0.01425 0.01390 0.01064 0.00000 -0.00007 0.00000
Si 0.00886 0.01032 0.00883 0.00000 0.00000 0.00000
Fe 0.00886 0.01032 0.00883 0.00000 0.00000 0.00000
O1 0.00990 0.01577 0.01100 0.00000 0.00000 0.00000
O2 0.01129 0.03368 0.01171 0.00000 0.00000 0.00000
O3 0.00730 0.02723 0.01490 0.00000 0.00000 -0.00857
O4 0.01598 0.02723 0.01384 0.00042 -0.00447 -0.00025