data_global _chemical_name_mineral 'Arthurite' loop_ _publ_author_name 'Keller P' 'Hess H' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen' _journal_volume 133 _journal_year 1978 _journal_page_first 291 _journal_page_last 302 _publ_section_title ; Die kristallstruktur von arthurit, CuFe2[(H2O)4|(OH)2|(AsO4)2] ; _database_code_amcsd 0014708 _chemical_formula_sum 'Cu Fe2 As2 O14 H10' _cell_length_a 10.189 _cell_length_b 9.649 _cell_length_c 5.598 _cell_angle_alpha 90 _cell_angle_beta 92.16 _cell_angle_gamma 90 _cell_volume 549.969 _exptl_crystal_density_diffrn 3.377 _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 Cu 0.00000 0.00000 0.00000 0.00937 Fe 0.45483 0.13574 0.34185 0.00545 As 0.29597 0.42823 0.34200 0.00583 O1 0.39760 0.48590 0.12430 0.00798 O2 0.35540 0.48980 0.60820 0.00874 O3 0.14640 0.49280 0.28070 0.01229 O4 0.29460 0.25350 0.33220 0.00874 O-H 0.54110 0.23300 0.07510 0.01026 Wat1 0.13150 -0.11950 0.32680 0.02330 Wat2 0.04860 0.17610 0.15490 0.02280 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 Cu 0.00659 0.00963 0.01241 -0.00304 0.00317 -0.00266 Fe 0.00570 0.00545 0.00532 0.00038 0.00038 0.00000 As 0.00468 0.00633 0.00633 0.00038 0.00076 0.00013 O1 0.00709 0.00963 0.00722 -0.00228 0.00228 -0.00101 O2 0.01241 0.00697 0.00798 -0.00038 -0.00228 -0.00101 O3 0.00696 0.01723 0.01305 0.00431 0.00190 0.00329 O4 0.00823 0.00646 0.01153 0.00102 0.00013 -0.00063 O-H 0.01089 0.00861 0.00963 0.00177 0.00127 0.00342 Wat1 0.01912 0.03141 0.02090 -0.00747 0.00063 -0.00342 Wat2 0.01393 0.01710 0.03939 -0.00456 0.00291 -0.01229