data_global _chemical_name_mineral 'Slavikite' loop_ _publ_author_name 'Parafiniuk J' 'Bobrzycki L' 'Wozniak K' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 11 _journal_page_last 18 _publ_section_title ; Slavikite - revision of chemical composition and crystal structure ; _database_code_amcsd 0004998 _chemical_compound_source 'Wiesciszowice, Rudawy Janowickie, Poland' _chemical_formula_sum 'Mg2 Fe5 S7 O67.669 H66' _cell_length_a 12.1347 _cell_length_b 12.1347 _cell_length_c 34.706 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4425.815 _exptl_crystal_density_diffrn 1.915 _symmetry_space_group_name_H-M 'R -3' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-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 Mg 0.66667 0.33333 0.17690 1.00000 0.01500 Fe1 0.66667 0.33333 0.02860 1.00000 0.01000 Fe2 0.50000 0.00000 0.00000 1.00000 0.01100 S1 0.72190 0.11450 0.06250 1.00000 0.01400 O1 0.68310 0.21230 0.06650 1.00000 0.01500 O2 0.66370 0.04090 0.02630 1.00000 0.01500 O3 0.85950 0.17480 0.05910 1.00000 0.02200 O4 0.67440 0.02790 0.09510 1.00000 0.02300 O5 0.55430 0.18230 -0.00220 1.00000 0.01300 O6 0.41250 -0.01300 0.05110 1.00000 0.01600 O7 0.51980 0.31690 0.21010 1.00000 0.02500 O8 0.55290 0.18450 0.14060 1.00000 0.02100 S2 0.33333 0.66667 0.16667 1.00000 0.01500 O9 0.39220 -0.20320 0.18090 0.29500 0.02600 O10A 0.45460 -0.28620 0.18770 0.11600 0.02500 O10B 0.42950 -0.26040 0.19680 0.18900 0.02400 O11 0.33333 0.66667 0.20840 0.20100 0.02400 O12 0.64480 -0.01420 0.17350 1.00000 0.02300 O13 0.22720 -0.24420 0.07360 1.00000 0.02000 O14 0.00000 0.00000 0.04400 0.33333 0.02700 O15 0.77060 0.88070 0.02330 0.36300 0.02800 O16 0.85400 0.92600 0.01000 0.13700 0.08400 H5 0.53300 0.20800 -0.02670 1.00000 0.04900 H6A 0.38800 0.05100 0.05800 1.00000 0.06000 H6B 0.34400 -0.09520 0.06070 1.00000 0.05700 H7A 0.48300 0.26900 0.23390 1.00000 0.07800 H7B 0.45400 0.33000 0.19780 1.00000 0.08800 H8A 0.47050 0.10800 0.14580 1.00000 0.03800 H8B 0.57400 0.17900 0.11360 1.00000 0.05800 H12A 0.64900 0.00400 0.14540 1.00000 0.04700 H12B 0.56500 -0.09600 0.17730 1.00000 0.07300 H13A 0.14000 -0.26100 0.07970 1.00000 0.05900 H13B 0.25900 -0.26200 0.09770 1.00000 0.05000 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 Mg 0.01400 0.01400 0.01800 0.00700 0.00000 0.00000 Fe1 0.00800 0.00800 0.01500 0.00400 0.00000 0.00000 Fe2 0.01000 0.00800 0.01600 0.00400 -0.00100 0.00000 S1 0.01300 0.00900 0.01900 0.00600 -0.00400 -0.00100 O1 0.01800 0.01300 0.01800 0.00900 -0.00300 -0.00100 O2 0.01300 0.01400 0.01900 0.00800 -0.00300 -0.00300 O3 0.01100 0.01600 0.03600 0.00500 -0.00600 -0.00200 O4 0.03500 0.01500 0.02000 0.01300 -0.00300 0.00200 O5 0.01200 0.00900 0.01800 0.00500 -0.00200 0.00000 O6 0.01500 0.01200 0.02000 0.00600 0.00200 0.00100 O7 0.02000 0.03300 0.02600 0.01600 0.00800 0.01200 O8 0.02000 0.01700 0.02000 0.00400 0.00100 0.00000 S2 0.01500 0.01500 0.01600 0.00700 0.00000 0.00000 O9 0.03000 0.01300 0.02900 0.00500 -0.00400 -0.00800 O11 0.02700 0.02700 0.01900 0.01300 0.00000 0.00000 O12 0.02100 0.02200 0.02500 0.01100 -0.00300 0.00000 O13 0.01400 0.02000 0.02200 0.00600 0.00200 0.00100 O14 0.02700 0.02700 0.02700 0.01400 0.00000 0.00000 O15 0.02300 0.02300 0.03400 0.00900 -0.00500 -0.00400