data_global _chemical_name_mineral 'Wadsleyite II' loop_ _publ_author_name 'Smyth J R' 'Holl C M' 'Langenhorst F' 'Laustsen H M S' 'Rossman G R' 'Kleppe A' 'McCammon C A' 'Kawamoto T' 'van Aken P A' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 31 _journal_year 2005 _journal_page_first 691 _journal_page_last 705 _publ_section_title ; Crystal chemistry of wadsleyite II and water in the Earth's interior Sample: 1 Reported formula: Mg1.71 Fe.18 Al.01 H.33 Si.96 O4 ; _database_code_amcsd 0008922 _chemical_formula_sum 'Mg9.636 Fe.08 Si2.173 O14' _cell_length_a 5.6884 _cell_length_b 28.9238 _cell_length_c 8.2382 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1355.432 _exptl_crystal_density_diffrn 2.566 _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 _atom_site_U_iso_or_equiv Mg1 0.25000 0.25000 0.75000 1.00000 0.00920 Mg2 0.50000 0.19993 0.49380 1.00000 0.01100 Mg3 0.50000 0.10025 0.52870 0.96000 0.00830 Fe2+3 0.50000 0.10025 0.52870 0.02000 0.00830 Fe3+3 0.50000 0.10025 0.52870 0.02000 0.00830 Mg4 0.50000 0.00000 0.50000 1.00000 0.01090 Mg5 0.25000 0.14993 0.25000 0.90400 0.00910 Mg6 0.25000 0.04885 0.25000 0.95400 0.00690 Si1 0.00000 0.25000 0.37740 0.25300 0.00680 Si2 0.00000 0.15249 0.61670 0.45800 0.00500 Si3 0.00000 0.04869 0.61570 0.50200 0.00730 O1 0.00000 -0.00491 0.25700 0.50000 0.00730 O2 0.00000 0.09960 0.22460 0.50000 0.01090 O3 0.00000 0.20301 0.25980 0.50000 0.00980 O4 0.23770 0.05008 0.50560 1.00000 0.01260 O5 0.24110 0.15066 0.50500 1.00000 0.00410 O6 0.24160 0.25000 0.49560 0.50000 0.00960 O7 0.00000 0.09990 0.71740 0.50000 0.00990 O8 0.00000 0.19653 0.74680 0.50000 0.01070 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 0.00990 0.00810 0.00960 0.00000 0.00460 0.00000 Mg2 0.01300 0.00510 0.01460 0.00000 0.00000 0.00040 Mg3 0.00960 0.00680 0.00840 0.00000 0.00000 -0.00010 Fe2+3 0.00960 0.00680 0.00840 0.00000 0.00000 -0.00010 Fe3+3 0.00960 0.00680 0.00840 0.00000 0.00000 -0.00010 Mg4 0.01200 0.00600 0.01400 0.00000 0.00000 -0.00260 Mg5 0.00810 0.01120 0.00810 0.00000 -0.00380 0.00000 Mg6 0.00610 0.00900 0.00580 0.00000 -0.00030 0.00000 Si1 0.00550 0.00680 0.00800 0.00000 0.00000 0.00000 Si2 0.00570 0.00430 0.00480 0.00000 0.00000 0.00020 Si3 0.00630 0.00770 0.00780 0.00000 0.00000 0.00010 O1 0.01000 0.01200 0.01000 0.00000 0.00000 0.00250 O2 0.00710 0.01360 0.01190 0.00000 0.00000 0.00030 O3 0.00900 0.01090 0.00890 0.00000 0.00000 0.00070 O4 0.01600 0.01100 0.01040 -0.00250 0.00130 -0.00070 O5 0.00230 0.00160 0.00830 -0.00200 0.00180 0.00040 O6 0.00600 0.01200 0.01100 0.00000 0.00320 0.00000 O7 0.00870 0.01280 0.00820 0.00000 0.00000 0.00140 O8 0.00800 0.01600 0.00810 0.00000 0.00000 0.00390