data_global _chemical_name_mineral 'Geminite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 33 _journal_year 1995 _journal_page_first 1111 _journal_page_last 1118 _publ_section_title ; The crystal structure of geminite, Cu(AsO3OH)(H2O), a heteropolyhedral sheet structure ; _database_code_amcsd 0005467 _chemical_compound_source 'Cap Garone, France' _chemical_formula_sum 'Cu As H3 O5' _cell_length_a 9.841 _cell_length_b 10.818 _cell_length_c 15.733 _cell_angle_alpha 95.71 _cell_angle_beta 90.94 _cell_angle_gamma 103.11 _cell_volume 1621.872 _exptl_crystal_density_diffrn 3.628 _symmetry_space_group_name_H-M 'C -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 0.49866 0.13660 0.04077 ? Cu2 0.48345 0.62955 0.45349 ? Cu3 0.01012 0.60394 0.44019 ? Cu4 0.02707 0.11589 0.06574 ? As1 0.26543 0.82512 0.39740 ? As2 0.24963 0.88816 0.08837 ? As3 0.23023 0.37903 0.40751 ? As4 0.30803 0.33700 0.10421 ? H1 0.24800 0.86800 0.26300 0.00320 H2 0.26200 0.09200 0.13500 0.00320 H3 0.23100 0.56200 0.35500 0.00320 H4 0.28400 0.36700 0.24600 0.00320 H5 0.12200 0.51900 0.20800 0.00500 H6 0.16800 0.66300 0.18100 0.00500 H7 0.09200 -0.00100 0.33900 0.00320 H8 0.12500 0.12200 0.30500 0.00320 H9 0.50000 0.11800 0.27900 0.00320 H10 0.37900 0.18700 0.33000 0.00320 H11 0.43000 0.61000 0.22100 0.00320 H12 0.40300 0.72000 0.18100 0.00320 O1 0.32680 0.70210 0.35640 ? O2 0.12420 0.78080 0.45710 ? O3 0.38540 0.93730 0.45670 ? O4 0.29120 0.81340 0.16880 ? O5 0.12190 0.79940 0.02190 ? O6 0.38810 0.95690 0.03280 ? O7 0.11480 0.29670 0.46960 ? O8 0.37290 0.45910 0.46550 ? O9 0.26610 0.28390 0.32370 ? O10 0.38380 0.21630 0.12250 ? O11 0.14540 0.28580 0.06100 ? O12 0.39960 0.44450 0.04360 ? O-h1 0.20460 0.89320 0.31590 ? O-h2 0.18820 0.01490 0.13640 ? O-h3 0.15530 0.48920 0.36350 ? O-h4 0.29990 0.42340 0.19980 ? OW1 0.09100 0.58770 0.18240 ? OW2 0.05370 0.07540 0.34010 ? OW3 0.43760 0.12410 0.32670 ? OW4 0.47260 0.66720 0.17920 ? 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 Cu1 0.00960 0.00550 0.01530 0.00070 0.00460 -0.00040 Cu2 0.01070 0.00700 0.01340 -0.00020 0.00250 0.00030 Cu3 0.00970 0.00720 0.01160 -0.00040 0.00010 0.00190 Cu4 0.00970 0.00640 0.00960 -0.00030 0.00260 0.00030 As1 0.00700 0.00620 0.00840 0.00060 0.00110 0.00050 As2 0.00670 0.00680 0.00870 0.00160 0.00120 0.00120 As3 0.00680 0.00890 0.00870 0.00040 0.00080 0.00180 As4 0.00660 0.00480 0.00790 0.00090 0.00100 0.00110 O1 0.01570 0.00980 0.01740 0.00580 0.00470 0.00110 O2 0.01070 0.00920 0.01410 -0.00080 0.00470 0.00080 O3 0.01040 0.01030 0.01070 -0.00080 -0.00230 0.00070 O4 0.02490 0.02070 0.01100 0.01380 0.00280 0.00740 O5 0.00950 0.00770 0.01320 -0.00160 -0.00140 0.00110 O6 0.00930 0.00840 0.01790 -0.00050 0.00800 0.00090 O7 0.00800 0.00720 0.01420 -0.00200 0.00430 0.00150 O8 0.01090 0.01080 0.01900 -0.00290 -0.00740 0.00500 O9 0.01810 0.01410 0.01060 0.00460 0.00400 0.00130 O10 0.01180 0.00850 0.01410 0.00400 0.00290 0.00420 O11 0.00830 0.01000 0.01480 0.00020 -0.00170 0.00580 O12 0.01230 0.00580 0.00850 -0.00120 0.00420 0.00040 O-h1 0.02100 0.01590 0.01100 0.00840 -0.00040 0.00050 O-h2 0.01360 0.01310 0.01350 0.00610 0.00290 0.00010 O-h3 0.01510 0.01380 0.01710 0.00700 0.00200 0.00590 O-h4 0.02540 0.00990 0.00880 0.00390 0.00520 -0.00170 OW1 0.02350 0.02510 0.02940 0.00770 -0.00220 0.00430 OW2 0.02020 0.01640 0.01650 0.01040 0.00250 0.00100 OW3 0.02030 0.01900 0.01650 0.00860 0.00010 0.00540 OW4 0.01840 0.01410 0.01120 0.00690 0.00480 0.00200