data_global _chemical_name_mineral 'Sugilite' loop_ _publ_author_name 'Armbruster T' 'Oberhansli R' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 595 _journal_page_last 600 _publ_section_title ; Crystal chemistry of double-ring silicates: Structures of sugilite and brannockite Note: x-coordinate of Na has been corrected ; _database_code_amcsd 0001157 _chemical_formula_sum 'K (Fe1.66 Al.34) Li3 Si12 O30 Na1.96' _cell_length_a 10.009 _cell_length_b 10.009 _cell_length_c 14.006 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1215.139 _exptl_crystal_density_diffrn 2.798 _symmetry_space_group_name_H-M 'P 6/m c c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,-z' 'x-y,x,z' '-y,-x,1/2+z' 'y,x,1/2-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,-z' '-x,-y,z' 'x,x-y,1/2+z' '-x,-x+y,1/2-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,-z' 'y,-x+y,z' '-x+y,y,1/2+z' 'x-y,-y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.00000 0.00000 0.25000 1.00000 Fe 0.33333 0.66667 0.25000 0.83000 Al 0.33333 0.66667 0.25000 0.17000 Li 0.50000 0.50000 0.25000 1.00000 Si 0.23633 0.35620 0.38678 1.00000 O1 0.13830 0.39720 0.00000 1.00000 O2 0.22320 0.27740 0.13770 1.00000 O3 0.16650 0.50910 0.17032 1.00000 Na 0.33333 0.66667 0.01340 0.49000 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 0.01640 0.01640 0.01960 0.00820 0.00000 0.00000 Fe 0.00470 0.00470 0.00460 0.00235 0.00000 0.00000 Al 0.00470 0.00470 0.00460 0.00235 0.00000 0.00000 Li 0.01700 0.01700 0.01600 0.01100 0.00000 0.00000 Si 0.00660 0.00710 0.00570 0.00360 0.00050 0.00060 O1 0.01900 0.01900 0.00620 0.00810 0.00000 0.00000 O2 0.01300 0.01550 0.01610 0.01040 0.00050 0.00070 O3 0.01060 0.00910 0.01170 0.00450 -0.00130 -0.00350 Na 0.01750 0.01750 0.02600 0.00875 0.00000 0.00000