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: SS0403, 0.38 wt% H2O ; _database_code_amcsd 0004545 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg1.961 O4.03 Si H.059' _cell_length_a 5.6951 _cell_length_b 11.4628 _cell_length_c 8.2565 _cell_angle_alpha 90 _cell_angle_beta 90.001 _cell_angle_gamma 90 _cell_volume 538.999 _exptl_crystal_density_diffrn 3.458 _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 0.00750 MgM2 0.00000 0.25000 0.97005 1.00000 0.00640 MgM3 0.25000 0.12634 0.25000 0.96140 0.00540 WatM3 0.25000 0.12634 0.25000 0.02960 0.00540 Si 0.00000 0.12012 0.61649 1.00000 0.00430 O1 0.00000 0.25000 0.21929 1.00000 0.00470 O2 0.00000 0.25000 0.71641 1.00000 0.00700 O3 0.00000 0.98937 0.25617 1.00000 0.00650 O4 0.26184 0.12297 0.99324 1.00000 0.00440 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 0.00484 0.00800 0.00676 0.00000 0.00000 0.00026 MgM2 0.00495 0.00500 0.00544 0.00000 0.00000 0.00000 MgM3 0.00718 0.00610 0.00621 0.00000 -0.00084 0.00000 WatM3 0.00718 0.00610 0.00621 0.00000 -0.00084 0.00000 Si 0.00411 0.00377 0.00406 0.00000 0.00000 0.00002 O1 0.00520 0.00650 0.00544 0.00000 0.00000 0.00000 O2 0.00350 0.00370 0.00471 0.00000 0.00000 0.00000 O3 0.00480 0.00490 0.00538 0.00000 0.00000 0.00000 O4 0.00510 0.00520 0.00491 -0.00016 0.00089 0.00020