data_global _chemical_name_mineral 'Cumengeite' loop_ _publ_author_name 'Hawthorne F C' 'Groat L A' _journal_name_full 'Mineralogical Magazine' _journal_volume 50 _journal_year 1986 _journal_page_first 157 _journal_page_last 162 _publ_section_title ; The crystal structure and chemical composition of cumengeite ; _database_code_amcsd 0014482 _chemical_compound_source 'Boleo, Baja California, Mexico' _chemical_formula_sum 'Pb21 Cu20 Cl42 (O40 H40)' _cell_length_a 15.065 _cell_length_b 15.065 _cell_length_c 24.436 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5545.854 _exptl_crystal_density_diffrn 4.666 _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 Pb1 0.00000 0.00000 0.00000 1.00000 0.04000 Pb2 0.00000 0.00000 0.31990 1.00000 0.04600 Pb3 0.27634 0.00000 0.23459 1.00000 0.03900 Pb4 0.19780 0.19780 0.36453 1.00000 0.03800 Pb5 0.50000 0.00000 0.41040 0.50000 0.03900 Cu1 0.25990 0.09620 0.09100 1.00000 0.03400 Cu2 0.26100 0.26100 0.00000 1.00000 0.03700 Cl1 0.13180 0.13180 0.00000 1.00000 0.05100 Cl2 0.38150 0.12690 0.17860 1.00000 0.04500 Cl3 0.00000 0.00000 0.11870 1.00000 0.04700 Cl4 0.16960 0.00000 0.37650 1.00000 0.06100 Cl5 0.12740 0.12740 0.24610 1.00000 0.04900 Cl6 0.37010 0.00000 0.50000 1.00000 0.07200 O-H1 0.30070 0.17620 0.44120 1.00000 0.03200 O-H2 0.18500 0.18500 0.12750 1.00000 0.03800 O-H3 0.21200 0.00000 0.13570 1.00000 0.03900 O-H4 0.32720 0.00000 0.05710 1.00000 0.03700 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 Pb1 0.03700 0.03700 0.04600 0.00000 0.00000 0.00000 Pb2 0.04400 0.04400 0.05100 0.00000 0.00000 0.00000 Pb3 0.03900 0.03700 0.03900 0.00000 0.00000 0.00000 Pb4 0.03800 0.03800 0.03800 -0.00300 -0.00300 -0.00200 Pb5 0.03900 0.03600 0.04000 0.00000 0.00000 0.00000 Cu1 0.03700 0.03100 0.03500 0.00200 0.00500 0.00000 Cu2 0.04000 0.04000 0.03000 0.00000 0.00000 0.00500 Cl1 0.05600 0.05600 0.04000 0.00000 0.00000 -0.02000 Cl2 0.04300 0.05100 0.04200 0.00600 -0.00500 -0.00500 Cl3 0.04100 0.04100 0.05800 0.00000 0.00000 0.00000 Cl4 0.06000 0.03600 0.08600 0.00000 -0.02000 0.00000 Cl5 0.05300 0.05300 0.04200 0.00700 0.00700 0.01400 Cl6 0.04200 0.03400 0.13900 0.00000 0.00000 0.00000 O-H1 0.03700 0.03700 0.02200 -0.00400 0.01100 0.00700 O-H2 0.04400 0.04400 0.02700 0.00300 0.00300 0.00400 O-H3 0.04800 0.02500 0.04300 0.00000 -0.01200 0.00000 O-H4 0.03700 0.03500 0.03800 0.00000 0.00300 0.00000