data_global _chemical_name_mineral 'Paceite' loop_ _publ_author_name 'Klop E A' 'Duisenberg A J M' 'Spek A L' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 39 _journal_year 1983 _journal_page_first 1342 _journal_page_last 1344 _publ_section_title ; Reinvestigation of the structure of calcium copper acetate hexahydrate, CaCu(C2H3O2)4*6H2O ; _database_code_amcsd 0009984 _chemical_formula_sum 'Ca Cu C8 O14 H24' _cell_length_a 11.152 _cell_length_b 11.152 _cell_length_c 16.240 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2019.722 _exptl_crystal_density_diffrn 1.473 _symmetry_space_group_name_H-M 'I 4/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' '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' '-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 Ca 0.50000 0.00000 0.50000 1.00000 0.03080 Cu 0.50000 0.00000 0.25000 1.00000 0.02640 C1 0.68890 -0.08760 0.33750 1.00000 0.03390 C2 0.80690 -0.14680 0.35500 1.00000 0.05350 O1 0.65910 -0.07440 0.26260 1.00000 0.03760 O2 0.62420 -0.05450 0.39420 1.00000 0.06160 Ow1 0.54620 0.32990 0.35810 1.00000 0.04570 Ow2 0.57790 0.19510 0.50000 1.00000 0.05700 H1A 0.85910 -0.07680 0.37830 0.50000 0.06200 H1B 0.83830 -0.14520 0.41070 0.50000 0.06200 H2A 0.83670 -0.19660 0.30820 0.50000 0.06200 H2B 0.87130 -0.10570 0.30800 0.50000 0.06200 H3A 0.78140 -0.20680 0.40970 0.50000 0.06200 H3B 0.79610 -0.24130 0.32950 0.50000 0.06200 H4 0.55500 0.28300 0.32400 1.00000 0.07000 H5 0.48900 0.35200 0.36100 1.00000 0.07000 H6 0.56700 0.24000 0.45800 1.00000 0.06400