data_global _chemical_name_mineral 'Zinnwaldite' loop_ _publ_author_name 'Guggenheim S' 'Bailey S W' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 1158 _journal_page_last 1167 _publ_section_title ; The refinement of zinnwaldite-1M in subgroup symmetry Note: the sample is from the Sadisdorf Mine dump, East Germany ; _database_code_amcsd 0000604 _chemical_formula_sum 'K.9 Na.05 Al1.908 Fe.93 Ti.01 Mn.05 Li.67 Mg.01 Si3.092 O10 F2' _cell_length_a 5.296 _cell_length_b 9.140 _cell_length_c 10.096 _cell_angle_alpha 90 _cell_angle_beta 100.83 _cell_angle_gamma 90 _cell_volume 479.997 _exptl_crystal_density_diffrn 2.994 _symmetry_space_group_name_H-M 'C 1 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,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_occupancy K 0.00000 0.50280 0.00000 0.90000 Na 0.00000 0.50280 0.00000 0.05000 Al1 0.00000 -0.00690 0.50000 1.00000 Fe2 0.00000 0.32170 0.50000 0.16000 Ti2 0.00000 0.32170 0.50000 0.01000 Fe2 0.00000 0.32170 0.50000 0.77000 Mn2 0.00000 0.32170 0.50000 0.05000 Li6 0.50000 0.16310 0.50000 0.67000 Mg6 0.50000 0.16310 0.50000 0.01000 Si1 0.07450 0.16880 0.22760 0.77300 Al1 0.07450 0.16880 0.22760 0.22700 Si2 0.58440 0.33230 0.22750 0.77300 Al2 0.58440 0.33230 0.22750 0.22700 O1 0.02890 -0.00020 0.17200 1.00000 O2 0.32480 0.23500 0.17250 1.00000 O22 0.81770 0.26410 0.15970 1.00000 O3 0.11550 0.17480 0.39390 1.00000 O33 0.66390 0.32710 0.39280 1.00000 F 0.10890 0.47150 0.39890 1.00000 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 0.02481 0.02031 0.02690 0.00000 0.00340 0.00000 Na 0.02481 0.02031 0.02690 0.00000 0.00340 0.00000 Al1 0.00918 0.00381 0.01176 0.00000 0.00340 0.00000 Fe2 0.00685 0.00593 0.00847 0.00000 0.00157 0.00000 Ti2 0.00685 0.00593 0.00847 0.00000 0.00157 0.00000 Fe2 0.00685 0.00593 0.00847 0.00000 0.00157 0.00000 Mn2 0.00685 0.00593 0.00847 0.00000 0.00157 0.00000 Li6 0.00685 0.00508 0.01146 0.00000 0.00000 0.00000 Mg6 0.00685 0.00508 0.01146 0.00000 0.00000 0.00000 Si1 0.00726 0.00423 0.00797 0.00072 0.00078 -0.00092 Al1 0.00726 0.00423 0.00797 0.00072 0.00078 -0.00092 Si2 0.00603 0.00381 0.01096 0.00048 0.00157 0.00000 Al2 0.00603 0.00381 0.01096 0.00048 0.00157 0.00000 O1 0.02769 0.00889 0.01494 0.00000 0.00052 -0.00092 O2 0.01713 0.02243 0.01445 -0.00747 0.00496 -0.00230 O22 0.01604 0.01947 0.01544 0.00674 0.00261 0.00321 O3 0.00918 0.00804 0.00946 0.00265 0.00209 -0.00046 O33 0.00795 0.00931 0.01096 0.00048 0.00078 0.00000 F 0.01480 0.01058 0.01594 -0.00169 0.00235 0.00230