data_global _chemical_name_mineral 'Botallackite' loop_ _publ_author_name 'Zheng X G' 'Mori T' 'Nishiyama K' 'Higemoto W' 'Yamada H' 'Nishikubo K' 'Xu C N' _journal_name_full 'Physical Review B - Condensed Matter' _journal_volume 71 _journal_year 2005 _journal_page_first 174404 _journal_page_last 8 _publ_section_title ; Antiferromagnetic transitions in polymorphous minerals of the natural cuprates atacamite and botallackite Cu2Cl(OH)3 ; _database_code_amcsd 0019937 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Cu2 Cl O3 H3' _cell_length_a 5.7165 _cell_length_b 6.1182 _cell_length_c 5.6283 _cell_angle_alpha 90 _cell_angle_beta 93.1161 _cell_angle_gamma 90 _cell_volume 196.557 _exptl_crystal_density_diffrn 3.608 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-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 0.48970 0.25000 0.99800 0.00800 Cu2 0.50000 0.50000 0.50000 0.00800 Cl 0.13190 0.25000 0.29540 0.01690 O1 0.32610 0.75000 0.37140 0.00880 O2 0.36170 0.50790 0.81870 0.00880 H1 0.94600 0.25000 0.53600 0.01600 H2 0.24600 0.83100 0.97900 0.01600