data_global _chemical_name_mineral 'Sassolite' loop_ _publ_author_name 'Gajhede M' 'Larsen S' 'Rettrup S' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 42 _journal_year 1986 _journal_page_first 545 _journal_page_last 552 _publ_section_title ; Electron density of orthoboric acid determined by X-ray diffraction at 105 K and ab initio calculations Note: multipole refinement ; _database_code_amcsd 0009809 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'B O3 H3' _cell_length_a 7.0187 _cell_length_b 7.035 _cell_length_c 6.3472 _cell_angle_alpha 92.49 _cell_angle_beta 101.46 _cell_angle_gamma 119.76 _cell_volume 262.901 _exptl_crystal_density_diffrn 1.562 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 B1 0.64844 0.42648 0.26038 0.01000 B2 0.30894 0.75823 0.23940 0.01000 O1 0.42559 0.30116 0.26361 0.12300 O2 0.77245 0.32657 0.25137 0.01200 O3 0.74654 0.65032 0.26327 0.01400 O4 0.53531 0.88530 0.24873 0.01300 O5 0.21313 0.53531 0.24336 0.01200 O6 0.17974 0.85407 0.22874 0.01300 H1 0.36060 0.39310 0.26620 0.01300 H2 0.68480 0.17140 0.25820 0.00900 H3 0.90120 0.72010 0.25420 0.01600 H4 0.61060 0.80220 0.26310 0.00700 H5 0.05800 0.46300 0.25130 0.01900 H6 0.26190 1.01300 0.23620 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 B1 0.00870 0.00790 0.01560 0.00500 0.00480 0.00340 B2 0.00780 0.00740 0.01550 0.00410 0.00340 0.00230 O1 0.00830 0.00940 0.02230 0.00500 0.00580 0.00410 O2 0.00930 0.00800 0.02090 0.00530 0.00590 0.00320 O3 0.01110 0.00790 0.02640 0.00560 0.00850 0.00570 O4 0.00760 0.00830 0.02230 0.00400 0.00460 0.00350 O5 0.00890 0.00730 0.02110 0.00410 0.00530 0.00360 O6 0.00960 0.00880 0.02420 0.00580 0.00580 0.00340