data_global _chemical_name_mineral 'Azurite' loop_ _publ_author_name 'Belokoneva E L' 'Gubina Y K' 'Forsyth J B' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 28 _journal_year 2001 _journal_page_first 498 _journal_page_last 507 _publ_section_title ; The charge density distribution and antiferromagnetic properties of azurite Cu3[CO3]2(OH)2 Note: O1 x-coordinate altered ; _database_code_amcsd 0008598 _chemical_formula_sum 'Cu3 C2 O8 H2' _cell_length_a 5.011 _cell_length_b 5.850 _cell_length_c 10.353 _cell_angle_alpha 90 _cell_angle_beta 92.41 _cell_angle_gamma 90 _cell_volume 303.223 _exptl_crystal_density_diffrn 3.775 _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 Cu1 0.00000 0.00000 0.00000 ? Cu2 -0.25030 0.99850 0.41660 ? C 0.32900 0.30000 0.31800 ? O1 0.07280 0.81100 0.44500 ? O2 0.10400 0.39900 0.33100 ? O3 0.45000 0.20800 0.41700 ? O4 0.43100 0.29600 0.20700 ? H 0.18000 0.80100 0.36900 0.03200 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 0.01101 0.00793 0.00875 -0.00154 0.00066 0.00088 Cu2 0.00911 0.00983 0.00814 0.00067 -0.00128 -0.00121 C 0.01160 0.01020 0.00790 0.00210 -0.00020 0.00060 O1 0.01180 0.00980 0.01021 0.00040 0.00030 -0.00120 O2 0.01520 0.01750 0.01052 0.00730 0.00020 -0.00090 O3 0.01510 0.01740 0.00888 0.00620 0.00000 0.00280 O4 0.01440 0.01730 0.00857 0.00430 0.00190 0.00300