data_global _chemical_name_mineral 'Legrandite' loop_ _publ_author_name 'Jinnouchi S' 'Yoshiasa A' 'Sugiyama K' 'Shimura R' 'Arima H' 'Momma H' 'Miyawaki R' _journal_name_full 'Journal of Mineralogical and Petrological Sciences' _journal_volume 111 _journal_year 2016 _journal_page_first 35 _journal_page_last 43 _publ_section_title ; Crystal structure refinements of legrandite, adamite, and paradamite: The complex structure and characteristic hydrogen bonding network of legrandite ; _database_code_amcsd 0020671 _chemical_compound_source 'Ojuela Mine, Mapimi, Durango, Mexico' _chemical_formula_sum 'Zn2 As O6 H3' _cell_length_a 12.8014 _cell_length_b 7.9390 _cell_length_c 10.2262 _cell_angle_alpha 90 _cell_angle_beta 104.490 _cell_angle_gamma 90 _cell_volume 1006.233 _exptl_crystal_density_diffrn 4.023 _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 Zn1 0.40317 0.04960 0.38958 0.01108 Zn2 0.25262 0.33093 0.46221 0.01031 Zn3 0.36183 0.80584 0.12768 0.01254 Zn4 0.01007 0.24144 0.44052 0.01292 As1 0.14944 0.05500 0.21963 0.00783 As2 0.38527 0.42177 0.21403 0.00762 O1 0.26823 0.95280 0.26130 0.01210 O2 0.13880 0.16030 0.07320 0.01160 O3 0.13297 0.18960 0.34160 0.01250 O4 0.04883 0.91290 0.20190 0.01360 O5 0.47905 0.95220 0.24040 0.01280 O6 0.35349 0.34210 0.05680 0.01420 O7 0.34567 0.28970 0.31980 0.01210 O8 0.32000 0.60560 0.21790 0.01530 O9 0.08810 0.73370 0.43460 0.02210 O10 0.55428 0.16260 0.48500 0.01210 O11 0.27318 0.57630 0.46940 0.01220 O12 0.07930 0.53150 0.14030 0.02360 H91 0.14400 0.68000 0.44600 0.03300 H92 0.07000 0.78300 0.36500 0.03300 H101 0.53100 0.23100 0.52700 0.01800 H111 0.28700 0.61200 0.40300 0.01800 H121 0.14320 0.54500 0.15800 0.03500 H122 0.05900 0.48100 0.20800 0.03500 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 0.01041 0.01144 0.01085 0.00154 0.00168 0.00018 Zn2 0.00980 0.00910 0.01202 0.00048 0.00273 -0.00051 Zn3 0.01353 0.00998 0.01260 -0.00080 0.00042 0.00162 Zn4 0.01046 0.01517 0.01273 -0.00072 0.00218 -0.00056 As1 0.00759 0.00813 0.00769 -0.00022 0.00175 -0.00020 As2 0.00778 0.00753 0.00783 0.00000 0.00251 0.00033 O1 0.00880 0.01220 0.01370 0.00300 0.00000 0.00000 O2 0.01320 0.01340 0.00910 0.00330 0.00460 0.00510 O3 0.01110 0.01360 0.01350 -0.00170 0.00400 -0.00550 O4 0.01390 0.01380 0.01380 -0.00550 0.00460 -0.00150 O5 0.00800 0.01560 0.01390 0.00230 0.00090 -0.00360 O6 0.01720 0.01670 0.00900 -0.00880 0.00380 -0.00410 O7 0.01340 0.01050 0.01430 0.00050 0.00730 0.00170 O8 0.02100 0.00900 0.01960 0.00540 0.01190 42.00000 O9 0.01890 0.02970 0.02040 0.01090 0.01010 0.00960 O10 0.01100 0.01080 0.01500 0.00030 0.00430 -0.00030 O11 0.01540 0.01180 0.00990 -0.00310 0.00420 0.00110 O12 0.01970 0.02340 0.03060 72.00000 0.01170 0.00920