data_global _chemical_name_mineral 'Posnjakite' loop_ _publ_author_name 'Mellini M' 'Merlino S' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 149 _journal_year 1979 _journal_page_first 249 _journal_page_last 257 _publ_section_title ; Posnjakite: [Cu4(OH)6(H2O)O] octahedral sheets in its structure ; _database_code_amcsd 0010806 _chemical_compound_source 'Fowey Consols, England' _chemical_formula_sum 'Cu4 S O11 H8' _cell_length_a 10.578 _cell_length_b 6.345 _cell_length_c 7.863 _cell_angle_alpha 90 _cell_angle_beta 117.98 _cell_angle_gamma 90 _cell_volume 466.057 _exptl_crystal_density_diffrn 3.351 _symmetry_space_group_name_H-M 'P 1 a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+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 0.56210 0.51890 0.97740 ? Cu2 0.07300 0.98560 0.01850 ? Cu3 0.81990 0.74940 0.00270 ? Cu4 0.31930 0.75310 -0.00120 ? S 0.63330 0.71790 0.42330 ? O1 0.36100 0.54400 0.84700 0.01140 O2 0.86200 0.99800 0.88500 0.00887 O3 0.28000 0.95300 0.14900 0.01013 O4 0.03400 0.72100 0.12100 0.01393 O-H5 0.77400 0.49600 0.11900 0.01646 O6 0.60900 0.77600 0.87900 0.00887 O7 0.56100 0.75300 0.20900 0.01140 O8 0.04500 0.70000 0.70700 0.02153 O9 0.03000 0.25100 0.49400 0.04939 O10 0.25600 0.14300 0.51500 0.03293 O11 0.18400 0.50900 0.45800 0.05573 H1 0.34000 0.51000 0.84000 0.02533 H2 0.35000 0.02000 0.79000 0.02533 H3 0.32000 0.89000 0.31000 0.02533 H4 0.08000 0.71000 0.26000 0.02533 H6 0.58000 0.77000 0.81000 0.02533 H81 0.01000 0.60000 0.61000 0.02533 H82 0.01000 0.72000 0.62000 0.02533 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 0.00309 0.00653 0.01417 0.00000 0.00427 0.00156 Cu2 0.00707 0.00938 0.01197 0.00000 0.00263 0.00179 Cu3 0.00575 0.00653 0.01368 0.00000 0.00460 0.00134 Cu4 0.00884 0.00857 0.01197 0.00000 0.00526 -0.00067 S 0.01459 0.01897 0.00708 -0.00210 0.00000 0.00000