data_global _chemical_name_mineral 'Borax' loop_ _publ_author_name 'Gainsford G J' 'Kemmitt T' 'Higham C' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 64 _journal_year 2008 _journal_page_first i24 _journal_page_last i25 _publ_section_title ; Redetermination of the borax structure from laboratory X-ray data at 145 K Note T = 145 K ; _database_code_amcsd 0019359 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na2 B4 O17 H20' _cell_length_a 11.8843 _cell_length_b 10.6026 _cell_length_c 12.2111 _cell_angle_alpha 90 _cell_angle_beta 106.790 _cell_angle_gamma 90 _cell_volume 1473.060 _exptl_crystal_density_diffrn 1.720 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-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 Na1 0.00000 0.00000 0.00000 0.01676 Na2 0.00000 0.84795 0.25000 0.01796 B1 0.08552 0.34499 0.21553 0.01044 B2 0.09847 0.45643 0.39269 0.01154 O1 0.00000 0.26659 0.25000 0.01094 O2 0.15546 0.41927 0.31574 0.01276 O3 0.01964 0.43573 0.12445 0.01339 O4 0.16140 0.27014 0.16772 0.01570 O5 0.16369 0.51522 0.49130 0.01815 O6 0.12357 0.84607 0.44846 0.01851 O7 0.12296 0.00117 0.19548 0.01799 O8 0.11919 0.16556 0.46252 0.02067 O9 0.11746 0.70654 0.17227 0.02187 H4 0.77170 0.26220 0.28760 0.03200 H5 0.11870 0.46670 0.03050 0.04000 H6A 0.30890 0.38280 0.04130 0.04200 H6B 0.86620 0.20180 0.49410 0.05100 H7A 0.30980 0.48170 0.30510 0.03000 H7B 0.13040 0.07760 0.20140 0.03900 H8A 0.90990 0.19060 0.10750 0.03600 H8B 0.81310 0.13650 0.03520 0.03400 H9A 0.40180 0.13000 0.33850 0.04600 H9B 0.61400 0.23310 0.10580 0.05300 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 Na1 0.01650 0.01812 0.01580 0.00057 0.00485 0.00047 Na2 0.01790 0.02010 0.01760 0.00000 0.00773 0.00000 B1 0.01000 0.01210 0.00960 0.00120 0.00350 -0.00028 B2 0.01080 0.01330 0.01110 -0.00140 0.00400 -0.00140 O1 0.01170 0.01040 0.01110 0.00000 0.00370 0.00000 O2 0.01030 0.01680 0.01220 -0.00223 0.00493 -0.00376 O3 0.01030 0.01800 0.01300 0.00309 0.00519 0.00559 O4 0.01190 0.02090 0.01420 0.00489 0.00365 -0.00434 O5 0.01320 0.02750 0.01500 -0.00595 0.00593 -0.00949 O6 0.01460 0.02190 0.01860 -0.00109 0.00414 0.00229 O7 0.01510 0.01600 0.02320 0.00012 0.00610 0.00003 O8 0.01850 0.02420 0.01840 0.00116 0.00390 0.00608 O9 0.02170 0.01960 0.02290 -0.00047 0.00410 -0.00352