data_global
_chemical_name_mineral 'Wadsleyite'
loop_
_publ_author_name
'Jacobsen S D'
'Demouchy S'
'Frost D J'
'Ballaran T B'
'Kung J'
_journal_name_full 'American Mineralogist'
_journal_volume 90 
_journal_year 2005
_journal_page_first 61
_journal_page_last 70
_publ_section_title
;
 A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and
 single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in Earth's interior
 Sample: ~150 wt ppm H2O
;
_database_code_amcsd 0003663
_chemical_formula_sum 'Mg2 Si O4'
_cell_length_a 5.6998
_cell_length_b 11.4383
_cell_length_c 8.2573
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 538.343
_exptl_crystal_density_diffrn      3.472
_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_U_iso_or_equiv
Mg1   0.00000   0.00000   0.00000   0.00440
Mg2   0.00000   0.25000   0.97029   0.00437
Mg3   0.25000   0.12748   0.25000   0.00470
Si   0.00000   0.11978   0.61685   0.00305
O1   0.00000   0.25000   0.21689   0.00441
O2   0.00000   0.25000   0.71691   0.00473
O3   0.00000   0.98983   0.25540   0.00504
O4   0.26133   0.12261   0.99250   0.00473
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
Mg1 0.00470 0.00360 0.00490 0.00000 0.00000 -0.00038
Mg2 0.00520 0.00400 0.00390 0.00000 0.00000 0.00000
Mg3 0.00420 0.00440 0.00560 0.00000 -0.00087 0.00000
Si 0.00302 0.00288 0.00324 0.00000 0.00000 0.00018
O1 0.00440 0.00400 0.00480 0.00000 0.00000 0.00000
O2 0.00660 0.00320 0.00430 0.00000 0.00000 0.00000
O3 0.00570 0.00490 0.00460 0.00000 0.00000 0.00110
O4 0.00450 0.00490 0.00480 0.00000 0.00080 0.00010