data_global _chemical_name_mineral 'Legrandite' loop_ _publ_author_name 'Hawthorne F C' 'Abdu Y A' 'Tait K T' _journal_name_full 'The Canadian Mineralogist' _journal_volume 51 _journal_year 2013 _journal_page_first 233 _journal_page_last 241 _publ_section_title ; Hydrogen bonding in the crystal structure of legrandite: Zn2(AsO4)(OH)(H2O) ; _database_code_amcsd 0020158 _chemical_compound_source 'Tsumeb mine, Namibia' _chemical_formula_sum 'Zn2 As O6 H3' _cell_length_a 12.8052 _cell_length_b 7.9249 _cell_length_c 10.2173 _cell_angle_alpha 90 _cell_angle_beta 104.4329 _cell_angle_gamma 90 _cell_volume 1004.128 _exptl_crystal_density_diffrn 4.031 _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_U_iso_or_equiv Zn(1) 0.40327 0.04976 0.38962 0.01127 Zn(2) 0.25255 0.33083 0.46242 0.01033 Zn(3) 0.36202 0.80578 0.12765 0.01284 Zn(4) 0.01007 0.24192 0.44038 0.01313 As(1) 0.14963 0.05491 0.21980 0.00768 As(2) 0.38529 0.42165 0.21410 0.00770 O(1) 0.26801 0.95320 0.26147 0.01270 O(2) 0.13880 0.16020 0.07322 0.01210 O(3) 0.13303 0.18950 0.34154 0.01280 O(4) 0.04897 0.91260 0.20262 0.01320 O(5) 0.47910 0.95130 0.24071 0.01310 O(6) 0.35330 0.34220 0.05675 0.01410 O(7) 0.34595 0.29010 0.31982 0.01200 O(8) 0.32021 0.60620 0.21800 0.01570 O(9) 0.07895 0.53130 0.13960 0.02380 O(10) 0.44584 0.66260 0.01455 0.01180 O(11) 0.27353 0.57670 0.46950 0.01190 O(12) 0.08807 0.73380 0.43460 0.02190 H(1) 0.46100 0.74800 -0.04700 0.05000 H(2) 0.26700 0.62200 0.37900 0.05000 H(3) 0.15760 0.54300 0.16300 0.05000 H(4) 0.05400 0.46800 0.20800 0.05000 H(5) 0.06000 0.77400 0.34170 0.05000 H(6) 0.15000 0.65900 0.44400 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 Zn(1) 0.01089 0.01209 0.01040 0.00177 0.00185 0.00014 Zn(2) 0.01025 0.00927 0.01152 0.00041 0.00282 -0.00071 Zn(3) 0.01449 0.01042 0.01209 -0.00093 0.00046 0.00182 Zn(4) 0.01113 0.01557 0.01250 -0.00091 0.00259 -0.00073 As(1) 0.00802 0.00822 0.00689 -0.00007 0.00203 -0.00034 As(2) 0.00833 0.00779 0.00740 0.00002 0.00278 0.00019 O(1) 0.01000 0.01240 0.01450 0.00300 0.00050 -0.00220 O(2) 0.01080 0.01650 0.00940 0.00210 0.00350 0.00490 O(3) 0.01140 0.01520 0.01270 -0.00190 0.00470 -0.00650 O(4) 0.01330 0.01370 0.01270 -0.00490 0.00360 -0.00230 O(5) 0.00900 0.01640 0.01290 0.00200 0.00120 -0.00430 O(6) 0.01780 0.01680 0.00850 -0.00800 0.00470 -0.00370 O(7) 0.01510 0.01020 0.01310 0.00090 0.00780 0.00340 O(8) 0.02200 0.00960 0.01930 0.00510 0.01240 0.00370 O(9) 0.02330 0.02170 0.02900 0.00590 0.01170 0.00920 O(10) 0.01280 0.01120 0.01160 0.00030 0.00370 0.00020 O(11) 0.01410 0.01110 0.01080 -0.00240 0.00400 -0.00090 O(12) 0.01990 0.02940 0.01930 0.00900 0.01010 0.00880