data_global
_chemical_name_mineral 'Wadsleyite'
loop_
_publ_author_name
'Holl C M'
'Smyth J R'
'Jacobsen S D'
'Frost D J'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 598
_journal_page_last 607
_publ_section_title
;
 Effects of hydration on the structure and compressibility of wadsleyite, beta-(Mg2SiO4)
 Sample: SS0402, 1.18 wt% H2O
;
_database_code_amcsd 0004544
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg1.89 O4.092 Si H.183'
_cell_length_a 5.6862
_cell_length_b 11.5023
_cell_length_c 8.2526
_cell_angle_alpha 90
_cell_angle_beta 90.013
_cell_angle_gamma 90
_cell_volume 539.756
_exptl_crystal_density_diffrn      3.438
_symmetry_space_group_name_H-M 'I 1 m m a 1'
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
_atom_site_U_iso_or_equiv
MgM1   0.00000   0.00000   0.00000   1.00000   0.01220
MgM2   0.00000   0.25000   0.97034   1.00000   0.00980
MgM3   0.25000   0.12426   0.25000   0.89000   0.00750
WatM3   0.25000   0.12426   0.25000   0.09160   0.00750
Si   0.00000   0.12059   0.61601   1.00000   0.00690
O1   0.00000   0.25000   0.22140   1.00000   0.00610
O2   0.00000   0.25000   0.71600   1.00000   0.00920
O3   0.00000   0.98816   0.25591   1.00000   0.00960
O4   0.26118   0.12338   0.99381   1.00000   0.00670
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
MgM1 0.00800 0.01460 0.01160 0.00000 0.00000 0.00130
MgM2 0.00660 0.00730 0.00790 0.00000 0.00000 0.00000
MgM3 0.01100 0.00760 0.00870 0.00000 -0.00070 0.00000
WatM3 0.01100 0.00760 0.00870 0.00000 -0.00070 0.00000
Si 0.00680 0.00620 0.00665 0.00000 0.00000 -0.00010
O1 0.00990 0.00990 0.00860 0.00000 0.00000 0.00000
O2 0.00740 0.00610 0.00760 0.00000 0.00000 0.00000
O3 0.00810 0.00710 0.00830 0.00000 0.00000 0.00000
O4 0.00790 0.00770 0.00744 0.00030 0.00110 0.00020