data_global _chemical_name_mineral 'Hungchaoite' loop_ _publ_author_name 'Wan C' 'Ghose S' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 1135 _journal_page_last 1143 _publ_section_title ; Hungchaoite, Mg(H2O)5B4O5(OH)4.2H2O: a hydrogen-bonded molecular complex ; _database_code_amcsd 0000603 _chemical_formula_sum 'Mg B4 O16 H18' _cell_length_a 8.807 _cell_length_b 10.657 _cell_length_c 7.897 _cell_angle_alpha 103.39 _cell_angle_beta 108.53 _cell_angle_gamma 97.18 _cell_volume 667.622 _exptl_crystal_density_diffrn 1.700 _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 Mg 0.82907 0.22643 0.13238 ? B1 0.18120 0.30170 0.48350 ? B2 0.22420 0.08300 0.52690 ? B3 0.27860 0.27610 0.79260 ? B4 0.46290 0.40940 0.68870 ? O1 0.19150 0.16140 0.41060 ? O2 0.27310 0.13220 0.71630 ? O3 0.44370 0.35360 0.82190 ? O4 0.34120 0.38930 0.52020 ? O5 0.15450 0.31880 0.65960 ? O-h1 0.05090 0.33050 0.33910 ? O-h2 0.20540 0.95170 0.44280 ? O-h3 0.25390 0.28930 0.99770 ? O-h4 0.61320 0.48910 0.73260 ? OW1 0.61080 0.11480 0.92720 ? OW2 0.88760 0.04530 0.14250 ? OW3 0.72460 0.21920 0.33870 ? OW4 0.74150 0.39500 0.10710 ? OW5 0.92680 0.22670 0.92570 ? OW6 0.39750 0.15030 0.20390 ? OW7 0.89190 0.41040 0.66400 ? H1 0.07700 0.41300 0.34600 0.05300 H2 0.22700 0.90700 0.51000 0.06300 H3 0.29300 0.36600 0.04900 0.05500 H4 0.61900 0.52000 0.65100 0.04000 H5 0.51800 0.12700 0.86600 0.04900 H6 0.60900 0.02800 0.87700 0.06500 H7 0.83800 0.98700 0.17800 0.06400 H8 0.99400 0.05900 0.20800 0.05700 H9 0.61700 0.21100 0.30000 0.05800 H10 0.76200 0.29100 0.43200 0.06200 H11 0.77600 0.47500 0.18000 0.06500 H12 0.64900 0.39000 0.02300 0.03600 H13 0.03000 0.25000 0.94700 0.05800 H14 0.88300 0.16900 0.82300 0.05900 H15 0.34000 0.15600 0.26800 0.05000 H16 0.35700 0.19200 0.13300 0.06400 H17 0.97500 0.37900 0.66500 0.06000 H18 0.85800 0.40300 0.75500 0.05000 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 Mg 0.01650 0.01930 0.01810 0.00280 0.00350 0.00670 B1 0.01330 0.01510 0.01510 0.00190 0.00350 0.00600 B2 0.02000 0.01720 0.01790 0.00530 0.00530 0.00610 B3 0.01520 0.01610 0.01370 0.00270 0.00480 0.00480 B4 0.01380 0.01710 0.01530 0.00210 0.00530 0.00430 O1 0.02070 0.01590 0.01440 0.00450 0.00500 0.00600 O2 0.02360 0.01480 0.01490 0.00420 0.00490 0.00550 O3 0.01270 0.02310 0.01490 0.00010 0.00250 0.00670 O4 0.01380 0.02180 0.01450 0.00160 0.00270 0.00770 O5 0.01240 0.01800 0.01520 0.00430 0.00520 0.00640 O-h1 0.01510 0.01620 0.01860 0.00140 0.00000 0.00800 O-h2 0.05950 0.01630 0.01940 0.00910 0.00820 0.00550 O-h3 0.02250 0.02030 0.01360 0.00050 0.00790 0.00400 O-h4 0.01630 0.02790 0.01580 0.00560 0.00370 0.00800 OW1 0.01830 0.02510 0.03040 0.00540 0.00190 0.00250 OW2 0.01980 0.02110 0.03110 0.00280 0.00400 0.01040 OW3 0.02040 0.02690 0.02360 0.00290 0.00720 0.00660 OW4 0.02740 0.02210 0.03110 0.00930 0.00440 0.00520 OW5 0.02370 0.03360 0.01990 0.00120 0.00900 0.00350 OW6 0.02260 0.02980 0.02600 0.00800 0.01120 0.00930 OW7 0.02520 0.02550 0.03590 0.01050 0.01430 0.01100