data_global _chemical_name_mineral 'Piypite' loop_ _publ_author_name 'Effenberger H' 'Zemann J' _journal_name_full 'Mineralogical Magazine' _journal_volume 48 _journal_year 1984 _journal_page_first 541 _journal_page_last 546 _publ_section_title ; The crystal structure of caratiite ; _database_code_amcsd 0014478 _chemical_compound_source 'Mount Vesuvius, Naples, Italy' _chemical_formula_sum 'K4 Cu4.5 O18 S4 Cl' _cell_length_a 13.60 _cell_length_b 13.60 _cell_length_c 4.98 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 921.101 _exptl_crystal_density_diffrn 3.224 _symmetry_space_group_name_H-M 'I 4' 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' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,-x,z' '1/2+y,1/2-x,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 K 0.19050 0.12790 -0.03790 1.00000 0.02432 Cu2+ 0.05627 0.40789 0.00000 1.00000 0.01418 O 0.00000 0.50000 0.75720 1.00000 0.01406 S 0.44260 0.23470 -0.01790 1.00000 0.01444 O1 0.42300 0.21030 0.27050 1.00000 0.02520 O2 0.38070 0.17060 -0.18840 1.00000 0.02685 O3 0.54560 0.21570 -0.07780 1.00000 0.02571 O4 0.41580 0.33690 -0.05310 1.00000 0.03192 Cu1+Me 0.00000 0.00000 0.44820 0.50000 0.03610 Cl 0.00000 0.00000 -0.05130 1.00000 0.03990 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 K 0.01780 0.02811 0.02789 0.00187 0.00172 0.00515 Cu2+ 0.01406 0.01406 0.01457 0.00187 -0.00034 0.00103 O 0.01593 0.01499 0.01168 -0.00094 0.00000 0.00000 S 0.01780 0.01124 0.01483 0.00187 -0.00103 0.00274 O1 0.04123 0.01780 0.01671 0.00469 0.00172 0.00103 O2 0.01687 0.03373 0.03091 -0.00094 0.00172 -0.01372 O3 0.01687 0.01687 0.04448 0.00094 0.00137 0.00274 O4 0.03842 0.01406 0.04347 0.01031 0.00137 0.00858 Cu1+Me 0.04217 0.04217 0.02362 0.00000 0.00000 0.00000 Cl 0.02436 0.02436 0.07275 0.00000 0.00000 0.00000