data_global
_chemical_name_mineral 'Wadsleyite'
loop_
_publ_author_name
'Kudoh Y'
'Inoue T'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 26 
_journal_year 1999
_journal_page_first 382
_journal_page_last 388
_publ_section_title
;
 Mg-vacant structural modules and dilution of the symmetry
 of hydrous wadsleyite, beta-Mg2-xSiH2xO4 with 0.00<=x<=0.25
 Sample: 0.3H-beta
;
_database_code_amcsd 0008218
_chemical_formula_sum 'Mg1.82 Si O4'
_cell_length_a 5.674
_cell_length_b 11.477
_cell_length_c 8.235
_cell_angle_alpha 90
_cell_angle_beta 90.21
_cell_angle_gamma 90
_cell_volume 536.264
_exptl_crystal_density_diffrn      3.377
_symmetry_space_group_name_H-M 'I 1 2/m 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'
  '1/2-x,y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,1/2-y,1/2-z'
  '-x,-y,-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   0.98000   0.00697
MgM2  -0.00080   0.25000   0.96890   0.94000   0.00469
MgM3a   0.25000   0.12440   0.25000   0.88000   0.00583
MgM3b   0.75000   0.37550   0.25000   0.84000   0.00709
Si  -0.00040   0.12030   0.61600   1.00000   0.00570
O1   0.00020   0.25000   0.22260   1.00000   0.00709
O2   0.00070   0.25000   0.71730   1.00000   0.00595
O3   0.00040   0.98750   0.25720   1.00000   0.01305
O4a   0.26040   0.12310   0.99390   1.00000   0.00823
O4b   0.73930   0.37670   0.99350   1.00000   0.00925
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 0.00783 0.00467 0.00790 -0.00033 0.00071 0.00096
MgM2 0.00832 0.00267 0.00309 0.00000 0.00000 0.00000
MgM3a 0.00685 0.00534 0.00584 0.00000 0.00000 0.00000
MgM3b 0.00457 0.01001 0.00618 0.00000 0.00047 0.00000
Si 0.00620 0.00601 0.00515 -0.00099 -0.00071 0.00000
O1 0.00424 0.00801 0.00893 0.00000 -0.00118 0.00000
O2 0.00065 0.01268 0.00447 0.00000 0.00118 0.00000
O3 0.01925 0.00868 0.01065 -0.00066 -0.00166 0.00239
O4a 0.00685 0.00734 0.00996 0.00000 0.00047 0.00144
O4b 0.00995 0.01134 0.00653 -0.00033 0.00024 0.00048