data_global _amcsd_formula_title 'Ba Cl2 H4 O2' loop_ _publ_author_name 'Padmanabhan V' 'Busing W' 'Levy H' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 34 _journal_year 1978 _journal_page_first 2290 _journal_page_last 2292 _publ_section_title ; Barium chloride dihydrate by neutron diffraction _cod_database_code 1008028 ; _database_code_amcsd 0015975 _chemical_formula_sum 'Ba Cl2 O2 H4' _cell_length_a 6.7215 _cell_length_b 10.9080 _cell_length_c 7.1316 _cell_angle_alpha 90 _cell_angle_beta 91.104 _cell_angle_gamma 90 _cell_volume 522.778 _exptl_crystal_density_diffrn 3.103 _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 Ba1 0.54100 0.28310 0.64610 Cl1 0.86250 0.08110 0.79460 Cl2 0.64190 0.10490 0.30200 O1 0.37770 0.14040 0.94090 O2 0.20070 0.14740 0.50600 H1 0.35340 0.06210 0.88370 H2 0.47550 0.12520 0.04050 H3 0.09840 0.13740 0.59690 H4 0.24710 0.06560 0.48910 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 Ba1 0.01710 0.02270 0.01470 0.00400 0.00020 0.00000 Cl1 0.02360 0.02110 0.02130 0.00050 -0.00120 -0.00190 Cl2 0.02560 0.02270 0.01020 -0.00200 0.00250 -0.00260 O1 0.02260 0.02080 0.02730 0.00220 0.00000 0.00380 O2 0.02820 0.02120 0.02390 0.00050 0.00100 0.00130 H1 0.05640 0.02950 0.05570 -0.00300 -0.00420 -0.00220 H2 0.03920 0.04530 0.04730 0.00750 -0.01130 0.00450 H3 0.04200 0.05620 0.03720 -0.00400 0.00880 0.00510 H4 0.05840 0.03100 0.06640 0.00870 -0.00350 -0.00400