data_global _amcsd_formula_title 'CaB8O11(OH)4' loop_ _publ_author_name 'Wiggin S B' 'Weller M T' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 61 _journal_year 2005 _journal_page_first i243 _journal_page_last i245 _publ_section_title ; Redetermination of CaB8O11(OH)4 at low temperature Note: T = 120 K ; _database_code_amcsd 0010461 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca B8 O15 H4' _cell_length_a 7.481 _cell_length_b 8.2693 _cell_length_c 9.859 _cell_angle_alpha 90 _cell_angle_beta 108.76 _cell_angle_gamma 90 _cell_volume 577.502 _exptl_crystal_density_diffrn 2.131 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.60200 0.29083 0.27828 0.01030 B1 0.10350 0.27650 0.27200 0.01130 B2 0.09080 0.26950 0.52160 0.01140 B3 0.37870 0.16960 0.71890 0.00860 B4 0.46710 0.13180 0.98060 0.00950 B5 0.59050 0.38270 0.90500 0.00920 B6 0.89310 0.38140 0.85170 0.01210 B7 0.59440 0.38300 0.64490 0.00870 B8 0.49130 0.12200 0.51480 0.00990 O1 0.23310 0.30600 0.20108 0.01410 O2 -0.08820 0.26990 0.20850 0.01660 O3 0.17760 0.25180 0.41723 0.01370 O4 -0.09210 0.32030 0.48254 0.02020 O5 0.18920 0.23940 0.66179 0.01160 O6 0.39310 0.07220 0.84528 0.01050 O7 0.52960 0.28720 0.00614 0.01020 O8 0.52140 0.30780 0.75752 0.00920 O9 0.42560 0.06000 0.61924 0.00940 O10 0.51790 0.54660 0.89685 0.01080 O11 0.79770 0.38090 0.94971 0.01240 O12 0.80150 0.40380 0.70949 0.01170 O13 0.56520 0.27500 0.52450 0.01010 O14 0.08480 0.35660 0.90320 0.01900 O15 0.49990 0.03720 0.39748 0.01070 H1 0.19100 0.32000 0.10900 0.02900 H2 -0.12000 0.30000 0.11900 0.04700 H4 -0.12700 0.33700 0.56000 0.06100 H14 0.13000 0.31400 0.82700 0.05400 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 Ca 0.01140 0.00980 0.00960 0.00030 0.00327 -0.00040 B1 0.01340 0.00770 0.01250 0.00170 0.00380 -0.00020 B2 0.01060 0.01300 0.01080 0.00250 0.00370 0.00160 B3 0.00820 0.00790 0.00960 -0.00140 0.00280 -0.00120 B4 0.00810 0.01140 0.00810 0.00120 0.00150 0.00060 B5 0.00960 0.01000 0.00770 -0.00150 0.00250 -0.00100 B6 0.01110 0.01170 0.01250 -0.00020 0.00240 -0.00060 B7 0.01040 0.00910 0.00610 -0.00010 0.00170 -0.00180 B8 0.00730 0.01070 0.01050 0.00270 0.00100 0.00220 O1 0.01380 0.01970 0.00820 0.00150 0.00250 0.00290 O2 0.01200 0.02570 0.01080 0.00160 0.00210 0.00090 O3 0.00880 0.02140 0.01050 0.00300 0.00270 0.00160 O4 0.01400 0.03760 0.00910 0.00750 0.00390 0.00120 O5 0.01010 0.01320 0.01200 0.00160 0.00390 0.00000 O6 0.01250 0.01010 0.00890 -0.00270 0.00350 -0.00010 O7 0.01300 0.00850 0.00940 0.00030 0.00400 -0.00040 O8 0.01360 0.00680 0.00760 -0.00320 0.00370 -0.00100 O9 0.01130 0.00880 0.00860 -0.00100 0.00380 -0.00010 O10 0.01390 0.00930 0.00870 0.00150 0.00290 0.00030 O11 0.01190 0.01590 0.00890 0.00130 0.00260 0.00030 O12 0.01140 0.01200 0.01150 0.00010 0.00350 0.00130 O13 0.01120 0.00930 0.00990 -0.00120 0.00380 -0.00220 O14 0.00950 0.03660 0.01080 0.00430 0.00300 0.00180 O15 0.01230 0.01070 0.00820 -0.00130 0.00170 -0.00130