data_global _chemical_name_mineral 'Gorgeyite' loop_ _publ_author_name 'Smith G W' 'Walls R' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 151 _journal_year 1980 _journal_page_first 49 _journal_page_last 60 _publ_section_title ; The crystal structure of goergeyite K2SO4*5CaSO4*H2O ; _database_code_amcsd 0010819 _chemical_compound_source 'Astakos, Greece' _chemical_formula_sum 'K2 Ca5 S6 O25 H2' _cell_length_a 17.51 _cell_length_b 6.822 _cell_length_c 18.21 _cell_angle_alpha 90 _cell_angle_beta 113.3 _cell_angle_gamma 90 _cell_volume 1997.844 _exptl_crystal_density_diffrn 2.902 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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_U_iso_or_equiv K 0.43300 0.10820 0.91040 ? Ca1 0.00000 0.08810 0.75000 ? Ca2 0.14870 0.07670 0.48310 ? Ca3 0.28240 0.12610 0.20680 ? S1 0.07560 0.09990 0.61700 ? S2 0.21570 0.11290 0.34610 ? S3 0.36820 0.08390 0.08850 ? O11 0.14450 -0.03240 0.62240 0.01127 O12 0.05300 0.21300 0.54270 0.01608 O13 0.10150 0.23230 0.68540 0.01254 O14 0.00600 -0.01900 0.61950 0.01267 O21 0.26410 -0.04210 0.32240 0.01051 O22 0.13650 0.03000 0.34150 0.01216 O23 0.20370 0.27840 0.29040 0.01077 O24 0.26190 0.16860 0.42840 0.01178 O31 0.39910 -0.10860 0.07640 0.01583 O32 0.28010 0.07620 0.07490 0.01001 O33 0.41190 0.13910 0.17360 0.01039 O34 0.38140 0.23290 0.03660 0.00747 Wat 0.50000 0.22640 0.75000 0.03546 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 0.00983 0.01212 0.02636 0.00378 -0.00041 -0.00266 Ca1 0.00183 0.00754 0.00680 0.00000 -0.00082 0.00000 Ca2 0.00288 0.00396 0.00666 0.00384 0.00055 0.00376 Ca3 0.00197 0.00394 0.00567 0.00267 -0.00177 0.00110 S1 0.00144 0.01412 0.00992 -0.00322 -0.00068 -0.00347 S2 0.00354 0.00269 0.00397 -0.00156 0.00068 0.00104 S3 0.00419 0.00747 0.00453 -0.00056 -0.00518 0.00156