data_global _chemical_name_mineral 'Paratacamite' loop_ _publ_author_name 'Fleet M E' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 31 _journal_year 1975 _journal_page_first 183 _journal_page_last 187 _publ_section_title ; The crystal structure of paratacamite, Cu2(OH)3Cl Sample: Ordered structure, considered to be the true structure ; _database_code_amcsd 0009525 _chemical_formula_sum 'Cu2 (O3 Cl) H3' _cell_length_a 13.654 _cell_length_b 13.654 _cell_length_c 14.041 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2266.984 _exptl_crystal_density_diffrn 3.754 _symmetry_space_group_name_H-M 'R -3' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-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 0.50000 0.00874 Cu2 0.50000 0.50000 0.50000 ? Cu3 0.41330 0.33020 0.33180 ? Cu4 0.41190 0.57780 0.33260 ? O-H1 0.55930 0.61800 0.40470 0.00735 O-H2 0.56400 0.43220 0.39080 0.00975 O-H3 0.36660 0.42840 0.39050 0.03179 O-H4 0.06430 0.12550 0.39210 0.01343 Cl1 0.00000 0.00000 0.19540 0.01507 Cl2 0.50040 0.50260 0.19330 0.01494 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 Cu2 0.01126 0.01303 0.01019 0.00616 0.00008 -0.00143 Cu3 0.01268 0.01105 0.01998 0.00666 -0.00093 0.00160 Cu4 0.01027 0.00949 0.01069 0.00453 -0.00160 -0.00093