data_global _chemical_name_mineral 'Voltaite' loop_ _publ_author_name 'Mereiter K' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 18 _journal_year 1972 _journal_page_first 185 _journal_page_last 202 _publ_section_title ; Die kristallstruktur des voltaits, K2Fe2+5Fe3+3Al[SO4]12*18H2O ; _database_code_amcsd 0015642 _chemical_formula_sum 'K2 Fe8 Al S12 O66 H36' _cell_length_a 27.254 _cell_length_b 27.254 _cell_length_c 27.254 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 20243.740 _exptl_crystal_density_diffrn 2.663 _symmetry_space_group_name_H-M 'F d 3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '3/4+z,-x,3/4+y' '3/4+z,1/2-x,1/4+y' '1/4+z,-x,1/4+y' '1/4+z,1/2-x,3/4+y' '3/4-y,1/2+z,1/4-x' '3/4-y,+z,3/4-x' '1/4-y,1/2+z,3/4-x' '1/4-y,+z,1/4-x' '1/4+x,1/2-y,3/4+z' '1/4+x,-y,1/4+z' '3/4+x,1/2-y,1/4+z' '3/4+x,-y,3/4+z' '3/4-z,x,3/4-y' '3/4-z,1/2+x,1/4-y' '1/4-z,x,1/4-y' '1/4-z,1/2+x,3/4-y' '3/4+y,1/2-z,1/4+x' '3/4+y,-z,3/4+x' '1/4+y,1/2-z,3/4+x' '1/4+y,-z,1/4+x' '1/4-x,1/2+y,3/4-z' '1/4-x,+y,1/4-z' '3/4-x,1/2+y,1/4-z' '3/4-x,+y,3/4-z' '1/2+x,1/4-z,1/4-y' '1/2+x,3/4-z,3/4-y' '+x,1/4-z,3/4-y' '+x,3/4-z,1/4-y' '-z,1/4+y,3/4+x' '-z,3/4+y,1/4+x' '1/2-z,1/4+y,1/4+x' '1/2-z,3/4+y,3/4+x' 'y,3/4-x,1/4-z' 'y,1/4-x,3/4-z' '1/2+y,3/4-x,3/4-z' '1/2+y,1/4-x,1/4-z' '1/2-x,1/4+z,1/4+y' '1/2-x,3/4+z,3/4+y' '-x,1/4+z,3/4+y' '-x,3/4+z,1/4+y' 'z,1/4-y,3/4-x' 'z,3/4-y,1/4-x' '1/2+z,1/4-y,1/4-x' '1/2+z,3/4-y,3/4-x' '-y,3/4+x,1/4+z' '-y,1/4+x,3/4+z' '1/2-y,3/4+x,3/4+z' '1/2-y,1/4+x,1/4+z' 'x,1/2+z,y' 'x,+z,1/2+y' '1/2+x,1/2+z,1/2+y' '1/2+x,+z,y' '1/2-z,1/2-y,1/2-x' '1/2-z,-y,-x' '-z,1/2-y,-x' '-z,-y,1/2-x' '1/2+y,x,z' '1/2+y,1/2+x,1/2+z' '+y,x,1/2+z' '+y,1/2+x,z' '-x,1/2-z,-y' '-x,-z,1/2-y' '1/2-x,1/2-z,1/2-y' '1/2-x,-z,-y' '1/2+z,1/2+y,1/2+x' '1/2+z,+y,+x' '+z,1/2+y,+x' '+z,+y,1/2+x' '1/2-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,-x,1/2-z' '-y,1/2-x,-z' '3/4+z,1/4+x,1/2-y' '3/4+z,3/4+x,-y' '1/4+z,1/4+x,-y' '1/4+z,3/4+x,1/2-y' '3/4-y,3/4-z,x' '3/4-y,1/4-z,1/2+x' '1/4-y,3/4-z,1/2+x' '1/4-y,1/4-z,x' '1/4+x,3/4+y,1/2-z' '1/4+x,1/4+y,-z' '3/4+x,3/4+y,-z' '3/4+x,1/4+y,1/2-z' '3/4-z,1/4-x,1/2+y' '3/4-z,3/4-x,+y' '1/4-z,1/4-x,+y' '1/4-z,3/4-x,1/2+y' '3/4+y,3/4+z,-x' '3/4+y,1/4+z,1/2-x' '1/4+y,3/4+z,1/2-x' '1/4+y,1/4+z,-x' '1/4-x,3/4-y,1/2+z' '1/4-x,1/4-y,+z' '3/4-x,3/4-y,+z' '3/4-x,1/4-y,1/2+z' '1/2-z,3/4+x,1/4+y' '1/2-z,1/4+x,3/4+y' '-z,3/4+x,3/4+y' '-z,1/4+x,1/4+y' '1/2+y,1/4-z,3/4-x' '1/2+y,3/4-z,1/4-x' '+y,1/4-z,1/4-x' '+y,3/4-z,3/4-x' '-x,1/4+y,1/4+z' '-x,3/4+y,3/4+z' '1/2-x,1/4+y,3/4+z' '1/2-x,3/4+y,1/4+z' '1/2+z,3/4-x,1/4-y' '1/2+z,1/4-x,3/4-y' '+z,3/4-x,3/4-y' '+z,1/4-x,1/4-y' '1/2-y,1/4+z,3/4+x' '1/2-y,3/4+z,1/4+x' '-y,1/4+z,1/4+x' '-y,3/4+z,3/4+x' 'x,1/4-y,1/4-z' 'x,3/4-y,3/4-z' '1/2+x,1/4-y,3/4-z' '1/2+x,3/4-y,1/4-z' '3/4-x,1/2+z,3/4-y' '3/4-x,+z,1/4-y' '1/4-x,1/2+z,1/4-y' '1/4-x,+z,3/4-y' '1/4+z,1/2-y,1/4+x' '1/4+z,-y,3/4+x' '3/4+z,1/2-y,3/4+x' '3/4+z,-y,1/4+x' '1/4-y,x,3/4-z' '1/4-y,1/2+x,1/4-z' '3/4-y,x,1/4-z' '3/4-y,1/2+x,3/4-z' '3/4+x,1/2-z,3/4+y' '3/4+x,-z,1/4+y' '1/4+x,1/2-z,1/4+y' '1/4+x,-z,3/4+y' '1/4-z,1/2+y,1/4-x' '1/4-z,+y,3/4-x' '3/4-z,1/2+y,3/4-x' '3/4-z,+y,1/4-x' '1/4+y,-x,3/4+z' '1/4+y,1/2-x,1/4+z' '3/4+y,-x,1/4+z' '3/4+y,1/2-x,3/4+z' '1/4-x,1/4-z,1/2+y' '1/4-x,3/4-z,+y' '3/4-x,1/4-z,+y' '3/4-x,3/4-z,1/2+y' '3/4+z,1/4+y,-x' '3/4+z,3/4+y,1/2-x' '1/4+z,1/4+y,1/2-x' '1/4+z,3/4+y,-x' '3/4-y,3/4-x,1/2+z' '3/4-y,1/4-x,+z' '1/4-y,3/4-x,+z' '1/4-y,1/4-x,1/2+z' '1/4+x,1/4+z,1/2-y' '1/4+x,3/4+z,-y' '3/4+x,1/4+z,-y' '3/4+x,3/4+z,1/2-y' '3/4-z,1/4-y,x' '3/4-z,3/4-y,1/2+x' '1/4-z,1/4-y,1/2+x' '1/4-z,3/4-y,x' '3/4+y,3/4+x,1/2-z' '3/4+y,1/4+x,-z' '1/4+y,3/4+x,-z' '1/4+y,1/4+x,1/2-z' '1/2-z,1/2-x,-y' '1/2-z,-x,1/2-y' '-z,1/2-x,1/2-y' '-z,-x,-y' '1/2+y,z,1/2+x' '1/2+y,1/2+z,+x' '+y,z,+x' '+y,1/2+z,1/2+x' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' '1/2+z,1/2+x,y' '1/2+z,+x,1/2+y' '+z,1/2+x,1/2+y' '+z,+x,y' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-x' '-y,-z,-x' '-y,1/2-z,1/2-x' 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 K 0.25000 0.25000 0.25000 1.00000 0.03065 Fe1 0.00000 0.00000 0.00000 1.00000 0.00975 Fe2+2 0.25000 0.10260 -0.10260 0.83300 0.01267 Fe3+2 0.25000 0.10260 -0.10260 0.16700 0.01267 Al 0.12500 0.12500 0.12500 1.00000 0.00950 S 0.23718 0.27548 0.11810 1.00000 0.01077 O1 0.24978 0.24675 0.07345 1.00000 0.01634 O2 0.22387 0.32574 0.10382 1.00000 0.02356 O3 0.19490 0.25353 0.14252 1.00000 0.03078 O4 0.27934 0.27529 0.15144 1.00000 0.02406 Ow5 0.18041 0.42171 0.12172 1.00000 0.02330 Wat6 0.08957 0.14629 0.07076 0.25000 0.02014 Wat7 0.06896 0.08872 0.10406 0.25000 0.02330 H52 0.14900 0.31900 0.07100 1.00000 0.03610 H53 0.10400 0.30500 0.07900 1.00000 0.03610 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 0.03067 0.03067 0.03067 0.01103 0.01103 0.01103 Fe1 0.00975 0.00975 0.00975 0.00252 0.00252 0.00252 Fe2+2 0.01291 0.01268 0.01268 -0.00064 -0.00064 -0.00075 Fe3+2 0.01291 0.01268 0.01268 -0.00064 -0.00064 -0.00075 Al 0.00948 0.00948 0.00948 0.00000 0.00000 0.00000 S 0.01167 0.01039 0.01027 -0.00064 0.00026 -0.00075 O1 0.01848 0.01949 0.01114 0.00354 -0.00305 -0.00252 O2 0.03522 0.01392 0.02141 0.00278 -0.00230 -0.00011 O3 0.03052 0.02393 0.03763 -0.01103 0.01204 0.00011 O4 0.02254 0.03507 0.01445 0.00647 -0.00444 -0.00647 Ow5 0.01735 0.02939 0.02318 0.00391 0.00188 0.00064 Wat6 0.02243 0.02216 0.01569 0.00470 -0.00113 -0.00546 Wat7 0.01268 0.02521 0.03191 -0.00166 -0.00429 0.00369