data_global _amcsd_formula_title 'MgSeO3*2H2O' loop_ _publ_author_name 'Johnston M G' 'Harrison W T A' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 57 _journal_year 2001 _journal_page_first i24 _journal_page_last i25 _publ_section_title ; Magnesium selenite dihydrate, MgSeO3*2H2O ; _database_code_amcsd 0010352 _chemical_formula_sum 'Mg Se O5 H4' _cell_length_a 6.4818 _cell_length_b 8.7975 _cell_length_c 7.6367 _cell_angle_alpha 90 _cell_angle_beta 98.7530 _cell_angle_gamma 90 _cell_volume 430.401 _exptl_crystal_density_diffrn 2.890 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+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_U_iso_or_equiv Mg 0.35091 0.36063 0.51565 0.01057 Se 0.10275 0.65135 0.33744 0.00948 O1 0.17070 0.82366 0.26329 0.01310 O2 -0.04230 0.69826 0.49487 0.01430 O3 0.32793 0.59188 0.46361 0.01260 O4 0.42180 0.14290 0.58080 0.01800 O5 0.38130 0.43340 0.79156 0.01670 H1 0.51500 0.14300 0.63200 0.05700 H2 0.33900 0.09400 0.62400 0.04500 H3 0.46500 0.49600 0.79500 0.02500 H4 0.42800 0.36400 0.87500 0.01800 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 Mg 0.01220 0.00840 0.01130 0.00013 0.00240 0.00108 Se 0.01148 0.00824 0.00874 -0.00001 0.00159 -0.00054 O1 0.01670 0.01080 0.01190 -0.00030 0.00290 0.00330 O2 0.01350 0.01720 0.01340 -0.00170 0.00540 -0.00220 O3 0.01240 0.00950 0.01570 0.00160 0.00130 0.00280 O4 0.02030 0.01180 0.02140 0.00100 0.00110 0.00450 O5 0.02020 0.01560 0.01440 -0.00130 0.00280 0.00250