data_global _chemical_name_mineral 'Diaboleite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 33 _journal_year 1995 _journal_page_first 1125 _journal_page_last 1129 _publ_section_title ; Diaboleite, Pb2Cu(OH)4Cl2, a defect perovskite structure with stereoactive lone-pair behavior of Pb ; _database_code_amcsd 0005469 _chemical_formula_sum 'Pb2 Cu Cl2 O4 H4' _cell_length_a 5.880 _cell_length_b 5.880 _cell_length_c 5.500 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 190.159 _exptl_crystal_density_diffrn 5.387 _symmetry_space_group_name_H-M 'P 4 m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' '-y,x,z' 'x,-y,z' '-x,-y,z' 'y,x,z' 'y,-x,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 Pb 0.50000 0.00000 0.72980 ? Cu 0.00000 0.00000 0.02820 ? Cl1 0.00000 0.00000 0.49200 ? Cl2 0.50000 0.50000 0.42000 ? O 0.23360 0.23360 0.96600 ? H 0.29100 0.29100 0.12200 0.01000 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 Pb 0.01000 0.01520 0.01650 0.00000 0.00000 0.00000 Cu 0.00920 0.00920 0.01570 0.00000 0.00000 0.00000 Cl1 0.02340 0.02340 0.01460 0.00000 0.00000 0.00000 Cl2 0.02870 0.02870 0.01930 0.00000 0.00000 0.00000 O 0.01200 0.01200 0.02260 -0.00160 -0.00090 -0.00090