data_global _amcsd_formula_title 'Ba(OH)2.3H2O' loop_ _publ_author_name 'Lutz H D' 'Kellersohn T' 'Vogt T' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 361 _journal_page_last 363 _publ_section_title ; Hydrogen bonding in barium hydroxide trihydrate by neutron diffraction ; _database_code_amcsd 0010106 _chemical_formula_sum 'Ba O5 H8' _cell_length_a 7.640 _cell_length_b 11.403 _cell_length_c 5.965 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 519.664 _exptl_crystal_density_diffrn 2.881 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba 0.54520 0.25000 0.92140 O1 0.40130 0.25000 0.48050 O2 0.73650 0.39930 0.63130 O3 0.56430 0.41750 0.24250 H1 0.45570 0.31800 0.40160 H21 0.80430 0.47270 0.66670 H22 0.67650 0.41160 0.48290 H3 0.46690 0.46880 0.25040 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 Ba 0.01450 0.01730 0.01090 0.00000 -0.00050 0.00000 O1 0.01860 0.02150 0.02100 0.00000 0.00490 0.00000 O2 0.02150 0.02170 0.02230 -0.00280 -0.00270 0.00460 O3 0.02490 0.02030 0.01960 -0.00070 -0.00030 -0.00160 H1 0.03800 0.02700 0.02900 -0.00200 0.00500 0.00100 H21 0.03300 0.02600 0.03400 -0.00300 0.00100 -0.00100 H22 0.03300 0.03200 0.02800 -0.00100 -0.00300 0.00300 H3 0.03500 0.03600 0.06200 0.00900 0.00600 0.00600