data_global _chemical_name_mineral 'Koritnigite' loop_ _publ_author_name 'Keller P' 'Hess H' 'Riffel H' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen' _journal_volume 138 _journal_year 1980 _journal_page_first 316 _journal_page_last 332 _publ_section_title ; Die kristallstruktur von koritnigit, Zn[H2O|HOAsO3] ; _database_code_amcsd 0014711 _chemical_compound_source 'Tsumeb, Namibia' _chemical_formula_sum 'Zn As O5' _cell_length_a 7.948 _cell_length_b 15.829 _cell_length_c 6.668 _cell_angle_alpha 90.86 _cell_angle_beta 96.56 _cell_angle_gamma 90.05 _cell_volume 833.305 _exptl_crystal_density_diffrn 3.512 _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 Zn1 0.09620 0.06410 0.37500 0.00988 Zn2 0.13600 0.45920 0.36260 0.01153 Zn3 0.40460 0.56410 0.12940 0.01013 Zn4 0.36400 0.95970 0.13510 0.01178 As1 0.08690 0.10490 0.88400 0.00912 As2 0.18050 0.41750 0.86040 0.00874 As3 0.41460 0.60490 0.62270 0.00912 As4 0.31810 0.91710 0.63410 0.00874 O1 0.05940 0.04610 0.67610 0.01317 O2 0.17270 0.05210 0.08780 0.01292 O3 0.21940 0.17900 0.43610 0.01697 O4 0.32830 0.55250 0.41450 0.01355 O5 0.09020 0.47520 0.66660 0.01494 O6 0.38540 0.36460 0.42680 0.01596 O7 0.03940 0.33870 0.35740 0.02343 O8 0.19620 0.47520 0.07400 0.01191 O9 0.28400 0.67940 0.07540 0.01621 O10 0.30440 0.97690 0.42500 0.01064 O11 0.45960 0.83990 0.13190 0.02140 O12 0.11330 0.86440 0.06450 0.01773 O13 0.19920 0.19160 0.84080 0.01684 O14 0.05140 0.33200 0.88980 0.01824 O15 0.36200 0.37300 0.80480 0.01292 O16 0.44180 0.54400 0.82710 0.01267 O17 0.30380 0.69130 0.67090 0.01684 O18 0.13540 0.87340 0.68740 0.01456 O19 0.40950 0.97280 0.83150 0.01482 O20 0.44490 0.83120 0.59720 0.01963 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 Zn1 0.00583 0.01444 0.01077 -0.00089 0.00165 0.00190 Zn2 0.00684 0.01963 0.01140 -0.00253 0.00228 0.00266 Zn3 0.00621 0.01406 0.01140 -0.00051 0.00177 0.00063 Zn4 0.00747 0.01925 0.01127 0.00114 0.00228 0.00076 As1 0.00532 0.01267 0.00975 -0.00013 0.00114 0.00152 As2 0.00367 0.01292 0.01102 -0.00063 0.00114 0.00076 As3 0.00519 0.01228 0.01026 -0.00152 0.00089 0.00139 As4 0.00380 0.01368 0.01051 0.00000 0.00152 0.00253 O1 0.00963 0.01760 0.01583 0.00076 0.00101 0.00089 O2 0.00924 0.01584 0.01418 0.00431 0.00329 0.00114 O3 0.01381 0.01393 0.02292 -0.00253 0.00443 -0.00139 O4 0.00963 0.01798 0.01165 -0.00177 0.00241 -0.00038 O5 0.00861 0.02179 0.01672 0.00279 0.00304 0.00418 O6 0.00595 0.02736 0.01951 -0.00089 0.00114 0.00279 O7 0.00659 0.02343 0.04066 -0.00304 0.00570 0.00368 O8 0.00887 0.01976 0.00925 -0.00177 0.00215 -0.00266 O9 0.01064 0.01317 0.02672 0.00177 0.00697 0.00076 O10 0.00696 0.01190 0.01469 0.00355 0.00253 0.00380 O11 0.00608 0.02267 0.03799 0.00152 0.00405 -0.00139 O12 0.01076 0.02154 0.02102 0.00253 -0.00063 -0.00190 O13 0.01482 0.01520 0.02394 -0.00139 0.00393 0.00456 O14 0.00887 0.01267 0.03660 -0.00772 0.00874 0.00063 O15 0.00773 0.02115 0.01444 -0.00355 0.00393 0.00000 O16 0.01026 0.01317 0.01520 0.00228 0.00165 0.00507 O17 0.01406 0.01646 0.02330 0.00279 0.00393 0.00190 O18 0.00494 0.02571 0.01646 -0.00342 0.00063 0.00494 O19 0.01115 0.02128 0.01266 0.00063 0.00038 -0.00114 O20 0.00899 0.01912 0.03508 0.00494 0.00849 0.00544