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: 2 Reported formula: Mg1.60 Fe.22 Al.01 H.44 Si.97 O4 ; _database_code_amcsd 0008923 _chemical_formula_sum 'Mg9.292 Fe.338 Si2.134 O14' _cell_length_a 5.6896 _cell_length_b 29.104 _cell_length_c 8.243 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1364.959 _exptl_crystal_density_diffrn 2.572 _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 0.85200 0.01000 Fe2+1 0.25000 0.25000 0.75000 0.07400 0.01000 Fe3+1 0.25000 0.25000 0.75000 0.07400 0.01000 Mg2 0.50000 0.19934 0.49270 1.00000 0.00930 Mg3 0.50000 0.09980 0.52790 0.95000 0.00980 Fe2+3 0.50000 0.09980 0.52790 0.02500 0.00980 Fe3+3 0.50000 0.09980 0.52790 0.02500 0.00980 Mg4 0.50000 0.00000 0.50000 0.91000 0.01200 Fe2+4 0.50000 0.00000 0.50000 0.04500 0.01200 Fe3+4 0.50000 0.00000 0.50000 0.04500 0.01200 Mg5 0.25000 0.15017 0.25000 0.85400 0.01160 Mg6 0.25000 0.04883 0.25000 0.96100 0.00650 Si1 0.00000 0.25000 0.37790 0.25600 0.00890 Si2 0.00000 0.15225 0.61630 0.42500 0.00200 Si3 0.00000 0.04876 0.61580 0.51400 0.01000 O1 0.00000 -0.00510 0.25180 0.50000 0.01330 O2 0.00000 0.09980 0.22630 0.50000 0.01260 O3 0.00000 0.20290 0.26360 0.50000 0.00930 O4 0.24100 0.05120 0.50560 1.00000 0.01900 O5 0.24260 0.15170 0.50320 1.00000 0.00240 O6 0.23500 0.25000 0.49480 0.50000 0.00320 O7 0.00000 0.09900 0.71710 0.50000 0.01180 O8 0.00000 0.19620 0.74290 0.50000 0.01010 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 0.00900 0.01000 0.01200 0.00000 0.00060 0.00000 Fe2+1 0.00900 0.01000 0.01200 0.00000 0.00060 0.00000 Fe3+1 0.00900 0.01000 0.01200 0.00000 0.00060 0.00000 Mg2 0.01200 0.00300 0.01300 0.00000 0.00000 0.00040 Mg3 0.01100 0.00760 0.01060 0.00000 0.00000 0.00350 Fe2+3 0.01100 0.00760 0.01060 0.00000 0.00000 0.00350 Fe3+3 0.01100 0.00760 0.01060 0.00000 0.00000 0.00350 Mg4 0.01100 0.01000 0.01600 0.00000 0.00000 -0.00220 Fe2+4 0.01100 0.01000 0.01600 0.00000 0.00000 -0.00220 Fe3+4 0.01100 0.01000 0.01600 0.00000 0.00000 -0.00220 Mg5 0.01070 0.01400 0.01020 0.00000 -0.00060 0.00000 Mg6 0.00910 0.00820 0.00210 0.00000 -0.00230 0.00000 Si1 0.01000 0.00800 0.00870 0.00000 0.00000 0.00000 Si2 0.00440 0.00040 0.00120 0.00000 0.00000 -0.00020 Si3 0.00720 0.01100 0.01190 0.00000 0.00000 -0.00090 O1 0.01400 0.01500 0.01100 0.00000 0.00000 -0.00600 O2 0.00600 0.02000 0.01200 0.00000 0.00000 -0.00500 O3 0.01200 0.01200 0.00400 0.00000 0.00000 -0.00400 O4 0.03300 0.00500 0.01800 0.00000 -0.00300 -0.00200 O6 -0.00400 0.01200 0.00100 0.00000 -0.00320 0.00000 O7 0.01200 0.01100 0.01300 0.00000 0.00000 -0.00800 O8 0.01000 0.00900 0.01100 0.00000 0.00000 0.00200