data_global _chemical_name_mineral 'Bobkingite' loop_ _publ_author_name 'Hawthorne F C' 'Cooper M A' 'Grice J D' 'Roberts A C' 'Hubbard N' _journal_name_full 'Mineralogical Magazine' _journal_volume 66 _journal_year 2002 _journal_page_first 301 _journal_page_last 311 _publ_section_title ; Description and crystal structure of bobkingite, (Cu2+)5Cl2(OH)8(H2O)2, a new mineral from New Cliffe Hill Quarry, Stanton-under-Bardon, Leicestershire, UK ; _database_code_amcsd 0018486 _chemical_compound_source 'New Cliffe Hill Quarry, Stanton-under-Bardon, Leicestershire, UK' _chemical_formula_sum 'Cu5 Cl2 O10 H12' _cell_length_a 10.3113 _cell_length_b 6.7606 _cell_length_c 8.8386 _cell_angle_alpha 90 _cell_angle_beta 111.468 _cell_angle_gamma 90 _cell_volume 573.397 _exptl_crystal_density_diffrn 3.248 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 0.50000 0.00000 1.00000 0.01000 Cu2 0.46706 0.50000 0.32367 1.00000 0.01350 Cu3 0.25000 0.25000 0.00000 1.00000 0.01160 Cl 0.18350 0.50000 0.21290 1.00000 0.01630 O1 0.44690 0.31040 0.14560 1.00000 0.01390 O2 0.26610 0.50000 -0.10320 1.00000 0.01780 O3 0.50000 0.31270 0.50000 1.00000 0.02240 Wat4 0.19310 0.50000 0.56690 1.00000 0.04140 H1 0.51200 0.19900 0.17000 1.00000 0.03000 H2 0.25400 0.50000 -0.21900 1.00000 0.03000 H3 0.43700 0.19900 0.47000 0.50000 0.03000 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 0.01040 0.01020 0.01130 0.00000 0.00610 0.00000 Cu2 0.01750 0.01270 0.00970 0.00000 0.00430 0.00000 Cu3 0.01330 0.00930 0.01210 -0.00130 0.00440 0.00060 Cl 0.01380 0.01730 0.01920 0.00000 0.00780 0.00000 O1 0.01460 0.01240 0.01430 0.00330 0.00490 -0.00120 O2 0.03390 0.01080 0.00840 0.00000 0.00730 0.00000 O3 0.03450 0.01730 0.01350 0.00000 0.00660 0.00000 Wat4 0.06370 0.04050 0.01930 0.00000 0.01430 0.00000