data_global _chemical_name_mineral 'Pertlikite' loop_ _publ_author_name 'Ertl A' 'Dyar M D' 'Hughes J M' 'Brandstatter F' 'Gunter M E' 'Prem M' 'Peterson R C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 46 _journal_year 2008 _journal_page_first 661 _journal_page_last 669 _publ_section_title ; Pertlikite, a new tetragonal Mg-rich member of the voltaite group from Madeni Zakh, Iran ; _database_code_amcsd 0006190 _chemical_compound_source 'Madeni Zakh, Iran' _chemical_formula_sum 'S12 Fe4.47 Mg3.53 Al K2 O66.252 H36.504' _cell_length_a 19.2080 _cell_length_b 19.2080 _cell_length_c 27.2158 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 10041.194 _exptl_crystal_density_diffrn 2.543 _symmetry_space_group_name_H-M 'I 41/a c d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/4-y,1/4+x,3/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,-y,1/2-z' '1/2+x,1/2-y,-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 S1 0.96172 0.01319 0.88167 1.00000 0.01256 S2 0.85585 0.09319 0.01219 1.00000 0.01247 S3 0.10633 0.13065 0.97439 1.00000 0.01271 Fe1 0.00000 0.00000 0.00000 1.00000 0.01297 Fe2 0.79421 0.00000 0.75000 0.71900 0.01341 Mg2 0.79421 0.00000 0.75000 0.28100 0.01341 Mg3 0.85252 0.14740 0.89717 0.74200 0.01346 Fe3 0.85252 0.14739 0.89717 0.25800 0.01346 Al 0.00000 0.25000 0.12500 1.00000 0.01185 K 0.00007 0.00000 0.75000 1.00000 0.03164 O1 0.94004 -0.05104 0.85726 1.00000 0.02930 O2 0.00530 0.05430 0.84827 1.00000 0.02340 O3 0.89868 0.05176 0.89558 1.00000 0.02300 O4 0.00262 -0.00378 0.92639 1.00000 0.01930 O5 0.85269 0.13891 0.05494 1.00000 0.02900 O6 0.82315 0.12712 0.96982 1.00000 0.02290 O7 0.81894 0.02821 0.02480 1.00000 0.02330 O8 0.92949 0.07699 0.00033 1.00000 0.01900 O9 0.08850 0.19804 0.99582 1.00000 0.02980 O10 0.08053 0.12894 0.92374 1.00000 0.02390 O11 0.18249 0.12144 0.97558 1.00000 0.02450 O12 0.07354 0.07388 0.00326 1.00000 0.01920 O13 0.94033 0.19736 0.92101 1.00000 0.02470 H13A 0.97440 0.17770 0.92080 1.00000 0.06500 H13B 0.93160 0.22570 0.94130 1.00000 0.07300 O14 0.79926 0.04325 0.68084 1.00000 0.02520 H14A 0.83890 0.04670 0.67160 1.00000 0.07900 H14B 0.76830 0.06880 0.67440 1.00000 0.10600 O15 0.75947 0.10238 0.87849 1.00000 0.02480 H15A 0.72750 0.11200 0.89660 1.00000 0.06400 H15B 0.75200 0.09600 0.85050 1.00000 0.10300 Wat1 -0.01370 0.19270 0.17896 0.22500 0.01980 Wat2 -0.01900 0.15850 0.10342 0.22200 0.02100 Wat3 -0.07590 0.28200 0.08946 0.23600 0.02270 Wat4 0.05790 0.26390 0.17991 0.22100 0.02160 Wat5 0.08980 0.26850 0.10361 0.23300 0.02130 Wat6 -0.03320 0.32690 0.08894 0.22800 0.02180 Wat7 0.00000 0.25000 0.19460 0.12900 0.02300 Wat8 -0.06970 0.31970 0.12500 0.13400 0.02400 Wat9 0.06940 0.31940 0.12500 0.13300 0.02300