data_global _chemical_name_mineral 'Sussexite' loop_ _publ_author_name 'Hoffmann C' 'Armbruster T' _journal_name_full 'Schweizerische Mineralogische und Petrographische Mitteilungen' _journal_volume 75 _journal_year 1995 _journal_page_first 123 _journal_page_last 133 _publ_section_title ; Crystal structure of a (001) twinned sussexite Mn2B2O4(OH)2 from the Kalahari Manganese Field South Africa ; _database_code_amcsd 0015408 _chemical_compound_source 'Nchwaning II Mine, Kalahari Manganese Field, South Africa' _chemical_formula_sum '(Mn.906 Mg.094) B O3 H' _cell_length_a 3.287 _cell_length_b 10.718 _cell_length_c 12.866 _cell_angle_alpha 90 _cell_angle_beta 94.75 _cell_angle_gamma 90 _cell_volume 451.713 _exptl_crystal_density_diffrn 3.290 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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 _atom_site_occupancy _atom_site_U_iso_or_equiv MnM1 0.22960 0.13888 0.50637 0.92100 0.00870 MgM1 0.22960 0.13888 0.50637 0.07900 0.00870 Mn2 0.71540 0.41978 0.41041 0.89100 0.00980 Mg2 0.71540 0.41978 0.41041 0.10900 0.00980 B1 0.75480 0.16720 0.14100 1.00000 0.00710 B2 0.62630 0.04760 0.30730 1.00000 0.01510 O1 0.77290 0.06450 0.07800 1.00000 0.01300 O2 0.76080 0.28730 0.10440 1.00000 0.01400 O3 0.71860 0.15220 0.24850 1.00000 0.01740 O4 0.60260 0.45230 0.24290 1.00000 0.01720 O5 0.72360 0.04380 0.41290 1.00000 0.01390 O6 0.20990 0.29320 0.40350 1.00000 0.01300 H4 0.33000 0.61560 0.80250 1.00000 0.05000 H6 0.81500 0.75370 0.16440 1.00000 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 MnM1 0.00840 0.00810 0.00950 0.00020 0.00130 -0.00050 MgM1 0.00840 0.00810 0.00950 0.00020 0.00130 -0.00050 Mn2 0.00920 0.01190 0.00850 -0.00060 0.00150 0.00030 Mg2 0.00920 0.01190 0.00850 -0.00060 0.00150 0.00030 B1 0.00830 0.00670 0.00640 0.00250 0.00150 -0.00160 B2 0.01160 0.02280 0.01170 0.00120 0.00500 0.00110 O1 0.01520 0.01150 0.01230 -0.00200 0.00150 -0.00010 O2 0.01540 0.01220 0.01460 0.00190 0.00350 0.00140 O3 0.02740 0.01400 0.01120 -0.00330 0.00320 -0.00050 O4 0.02580 0.01540 0.01000 0.00390 -0.00060 -0.00370 O5 0.01520 0.01420 0.01240 0.00210 0.00190 0.00130 O6 0.01490 0.01270 0.01140 -0.00260 0.00080 0.00240