data_global _chemical_name_mineral 'Buttgenbachite' loop_ _publ_author_name 'Hibbs D E' 'Leverett P' 'Williams P A' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 2002 _journal_year 2002 _journal_page_first 225 _journal_page_last 240 _publ_section_title ; Buttgenbachite from Bisbee, Arizona, USA: A single-crystal X-ray study ; _database_code_amcsd 0014920 _chemical_compound_source 'Bisbee, Arizona, USA' _chemical_formula_sum 'Cu18 Cl4 O37.2 N.5 H35.4' _cell_length_a 15.739 _cell_length_b 15.739 _cell_length_c 9.127 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1958.001 _exptl_crystal_density_diffrn 3.263 _symmetry_space_group_name_H-M 'P 63/m m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' '-y,-x,z' 'y,x,-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x,x-y,z' '-x,-x+y,-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x+y,y,z' 'x-y,-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cu1 0.50000 0.00000 0.00000 1.00000 0.01100 Cu2 0.20140 0.00000 0.00000 1.00000 0.01100 Cu3 0.33570 0.16785 0.75000 1.00000 0.01000 Cu4 0.35860 0.01650 0.25000 1.00000 0.01000 Cl1 0.27680 0.13840 0.25000 1.00000 0.01400 Cl3 0.00000 0.00000 0.00000 0.50000 0.01500 O-H1 0.45010 0.36990 0.09120 1.00000 0.01200 O-H2 0.07530 -0.07530 0.09910 1.00000 0.02100 O-H3 0.67370 0.74410 0.10970 1.00000 0.01200 O-H4 0.44230 0.55770 0.25000 1.00000 0.00900 N1 0.66667 0.33333 0.25000 0.50000 0.01300 Cl2 0.66667 0.33333 0.25000 0.50000 0.01300 O1 0.62160 0.37840 0.25000 1.00000 0.01100 Wat 0.51000 0.25520 0.80700 0.10000 0.01100 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 0.01000 0.01400 0.01200 0.00700 -0.00100 -0.00200 Cu2 0.01200 0.01000 0.01100 0.00500 0.00100 0.00200 Cu3 0.01300 0.00900 0.00900 0.00700 0.00000 0.00000 Cu4 0.00800 0.01100 0.00800 0.00200 0.00000 0.00000 Cl1 0.01600 0.01100 0.01600 0.00800 0.00000 0.00000 Cl3 0.01300 0.01300 0.01900 0.00600 0.00000 0.00000 O-H1 0.01500 0.01100 0.00900 0.00600 0.00300 0.00100 O-H2 0.01400 0.01400 0.02300 -0.00200 0.00500 -0.00500 O-H3 0.01400 0.01200 0.01100 0.00800 0.00100 0.00100 O-H4 0.02100 0.02100 0.00000 0.02100 0.00000 0.00000