data_global _chemical_name_mineral 'Roedderite' loop_ _publ_author_name 'Armbruster T' _journal_name_full 'European Journal of Mineralogy' _journal_volume 1 _journal_year 1989 _journal_page_first 715 _journal_page_last 718 _publ_section_title ; Crystal chemistry of double-ring silicates: structure of roedderite at 100 and 300 K T= 100 K ; _database_code_amcsd 0006360 _chemical_formula_sum 'K.94 Na1.02 Mg4.75 Fe.12 Mn.1 Ti.01 Si12 O30' _cell_length_a 10.139 _cell_length_b 10.139 _cell_length_c 14.269 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1270.324 _exptl_crystal_density_diffrn 2.628 _symmetry_space_group_name_H-M 'P -6 2 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' '-x+y,-x,1/2-z' 'y,x,-z' '-y,x-y,z' 'x-y,-y,1/2+z' 'x,y,1/2-z' '-x,-x+y,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,x-y,1/2-z' 'x-y,-y,-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 KC 0.00000 0.00000 0.00000 0.94000 0.01026 NaB1* 0.33333 0.66667 0.27230 0.46000 0.01305 NaB2* 0.33333 0.66667 0.77230 0.05000 0.01305 MgA 0.33333 0.66667 0.50330 0.95000 0.00626 FeA 0.33333 0.66667 0.50330 0.02400 0.00626 MnA 0.33333 0.66667 0.50330 0.02000 0.00626 TiA 0.33333 0.66667 0.50330 0.00200 0.00626 MgT2 0.49620 0.00000 0.00000 0.95000 0.00405 FeT2 0.49620 0.00000 0.00000 0.02400 0.00405 MnT2 0.49620 0.00000 0.00000 0.02000 0.00405 TiT2 0.49620 0.00000 0.00000 0.00200 0.00405 SiT1 0.23912 0.35460 0.64008 1.00000 0.00313 SiT11 -0.23555 -0.35150 0.63974 1.00000 0.00317 O1 0.14380 0.39990 0.25000 1.00000 0.00899 O11 -0.12090 -0.39160 0.25000 1.00000 0.00899 O2 0.21460 0.27040 0.38670 1.00000 0.00798 O22 -0.22400 -0.28280 0.38070 1.00000 0.00798 O3 0.15920 0.49920 0.42030 1.00000 0.00583 O33 -0.15350 -0.49660 0.42310 1.00000 0.00583 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 KC 0.01000 0.01000 0.01070 0.00500 0.00000 0.00000 NaB1' 0.00700 0.00700 0.02400 0.00370 0.00000 0.00000 MgA 0.00560 0.00560 0.00760 0.00280 0.00000 0.00000 FeA 0.00560 0.00560 0.00760 0.00280 0.00000 0.00000 MnA 0.00560 0.00560 0.00760 0.00280 0.00000 0.00000 TiA 0.00560 0.00560 0.00760 0.00280 0.00000 0.00000 MgT2 0.00570 0.00210 0.00310 0.00110 0.00000 0.00010 FeT2 0.00570 0.00210 0.00310 0.00110 0.00000 0.00010 MnT2 0.00570 0.00210 0.00310 0.00110 0.00000 0.00010 TiT2 0.00570 0.00210 0.00310 0.00110 0.00000 0.00010 SiT1 0.00340 0.00380 0.00240 0.00190 0.00040 0.00050 O1 0.01400 0.00940 0.00330 0.00570 0.00000 0.00000 O2 0.00810 0.00970 0.00880 0.00660 0.00000 0.00010 O3 0.00580 0.00560 0.00590 0.00290 -0.00070 -0.00190