data_global _chemical_name_mineral 'Fedotovite' loop_ _publ_author_name 'Starova G L' 'Filatov S K' 'Fundamensky V S' 'Vergasova L P' _journal_name_full 'Mineralogical Magazine' _journal_volume 55 _journal_year 1991 _journal_page_first 613 _journal_page_last 616 _publ_section_title ; The crystal structure of fedotovite, K2Cu3O(SO4)3 Note: x(S3), z(S3), and z(O11) changed to match bond length table ; _database_code_amcsd 0014494 _chemical_compound_source 'Tolbachik fissure eruption, Kamchatka Peninsula, Russia' _chemical_formula_sum 'K2 Cu3 S3 O13' _cell_length_a 19.0370 _cell_length_b 9.479 _cell_length_c 14.231 _cell_angle_alpha 90 _cell_angle_beta 111.04 _cell_angle_gamma 90 _cell_volume 2396.799 _exptl_crystal_density_diffrn 3.176 _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 K1 0.32573 0.75190 0.43880 K2 0.19570 0.73460 0.12490 Cu1 0.48071 0.01816 0.34265 Cu2 0.48587 0.47738 0.14018 Cu3 0.42119 0.74635 0.20615 S1 0.50646 0.75050 0.49040 S2 0.64724 0.02610 0.36520 S3 0.35150 0.46480 0.21480 O1 0.50000 0.89080 0.25000 O2 0.45010 0.82690 0.40660 O3 0.56200 0.67710 0.45820 O4 0.46360 0.64800 0.52670 O5 0.58910 0.05720 0.40980 O6 0.40510 0.43940 0.31830 O7 0.33850 0.61950 0.20000 O8 0.28030 0.39660 0.20070 O9 0.54780 0.85040 0.57060 O10 0.62150 0.07200 0.25850 O11 0.38440 0.41500 0.14300 O12 0.50000 0.60450 0.25000 O13 0.66060 0.87070 0.36990 O14 0.71690 0.09590 0.42430 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 K1 0.02103 0.04002 0.04369 0.00583 0.00557 -0.00026 K2 0.02191 0.05509 0.04965 0.00709 0.00836 -0.00925 Cu1 0.02026 0.01672 0.01406 0.00063 0.00734 -0.00228 Cu2 0.01913 0.01925 0.01482 -0.00076 0.00697 -0.00443 Cu3 0.01494 0.01444 0.02229 0.00013 0.00532 0.00101 S1 0.02508 0.01520 0.01127 0.00013 0.00912 0.00013 S2 0.01913 0.01735 0.01976 0.00241 0.00482 0.00152 S3 0.01671 0.01824 0.02305 -0.00215 0.00785 0.00101 O1 0.01774 0.01393 0.01140 0.00000 0.00634 0.00000 O2 0.02533 0.02407 0.01976 0.00126 0.00899 0.00570 O3 0.03293 0.02280 0.01900 -0.00139 0.00228 0.00532 O4 0.02912 0.02027 0.02026 0.00102 0.00937 -0.00582 O5 0.02153 0.03673 0.02660 -0.00253 0.00671 -0.01140 O6 0.02407 0.03166 0.02280 -0.00126 0.00709 -0.00912 O7 0.01774 0.02153 0.04940 0.00050 0.00887 0.00380 O8 0.02279 0.02913 0.03926 0.00887 0.01266 0.00127 O9 0.02407 0.01938 0.02406 -0.00063 0.00912 -0.00684 O10 0.02660 0.03673 0.02280 0.00760 0.00634 -0.00760 O11 0.02786 0.03673 0.02913 -0.01140 0.01646 -0.01014 O12 0.01393 0.01266 0.01773 0.00000 0.00507 0.00000 O13 0.02026 0.02027 0.04053 0.00203 -0.00127 0.00139 O14 0.02153 0.02786 0.03040 0.00633 0.00380 0.00253