data_global _chemical_name_mineral 'Conichalcite' loop_ _publ_author_name 'Henderson R R' 'Yang H' 'Downs R T' 'Jenkins R A' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 64 _journal_year 2008 _journal_page_first i53 _journal_page_last i54 _publ_section_title ; Redetermination of conichalcite, CaCu(AsO4)(OH) ; _database_code_amcsd 0010485 _chemical_compound_source 'Maria Catalina mine, Tierra Amarilla, Chile' _chemical_formula_sum 'Ca Cu As O5 H' _cell_length_a 7.3822 _cell_length_b 5.8146 _cell_length_c 9.2136 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 395.490 _exptl_crystal_density_diffrn 4.359 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.61727 0.72961 0.07340 0.01133 Cu -0.00416 -0.00002 0.25029 0.00898 As 0.36728 0.26438 0.08118 0.00768 O1 0.18844 0.24500 0.19847 0.01350 O2 0.53950 0.33130 0.19256 0.01870 O3 0.35140 0.49270 -0.02947 0.01570 O4 0.38850 0.01470 -0.00782 0.01450 O5 -0.13880 0.25390 0.31777 0.01130 H -0.22900 0.23200 0.26000 0.05500 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 Ca 0.01169 0.01190 0.01041 -0.00064 -0.00072 0.00020 Cu 0.00885 0.00621 0.01190 0.00029 0.00211 -0.00121 As 0.00801 0.00659 0.00845 0.00006 0.00059 0.00014 O1 0.01410 0.01070 0.01570 -0.00250 0.00350 -0.00060 O2 0.01460 0.02120 0.02050 -0.00290 -0.00480 0.00040 O3 0.02010 0.01070 0.01640 0.00110 0.00440 0.00350 O4 0.01810 0.00960 0.01580 0.00180 0.00220 -0.00180 O5 0.01060 0.01020 0.01320 0.00000 0.00020 -0.00030