data_global _chemical_name_mineral 'Noonkanbahite' loop_ _publ_author_name 'Uvarova Y A' 'Sokolova E' 'Hawthorne F C' 'Liferovich R P' 'Mitchell R H' 'Pekov I V' 'Zadov A E' _journal_name_full 'Mineralogical Magazine' _journal_volume 74 _journal_year 2010 _journal_page_first 441 _journal_page_last 450 _publ_section_title ; Noonkanbahite, BaKNaTi2(Si4O12)O2, a new mineral sepcies: description and crystal structure ; _database_code_amcsd 0014602 _chemical_compound_source 'Liley, Eifel Mountains, Germany' _chemical_formula_sum 'Ti1.24 Fe.26 Nb.16 Mg.08 Mn.04 Zr.02 Al.02 Ba.85 K.72 Na1.26 Ca.15 Si4 O14' _cell_length_a 8.0884 _cell_length_b 10.4970 _cell_length_c 13.9372 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1183.323 _exptl_crystal_density_diffrn 3.432 _symmetry_space_group_name_H-M 'I m m a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,-y,1/2+z' '-x,1/2+y,-z' '1/2-x,+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' 'x,1/2+y,-z' '1/2+x,+y,1/2-z' '-x,1/2-y,z' '1/2-x,-y,1/2+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 TiM(1) 0.27280 0.75000 0.47130 0.30000 0.00890 FeM(1) 0.27280 0.75000 0.47130 0.13000 0.00890 NbM(1) 0.27280 0.75000 0.47130 0.08000 0.00890 MgM(1) 0.27280 0.75000 0.47130 0.04000 0.00890 MnM(1) 0.27280 0.75000 0.47130 0.02000 0.00890 ZrM(1) 0.27280 0.75000 0.47130 0.01000 0.00890 AlM(1) 0.27280 0.75000 0.47130 0.01000 0.00890 TiM(2) 0.22820 0.75000 0.46950 0.32000 0.00890 BaA(1) 0.00000 0.25000 0.74487 0.82000 0.01310 KA(1) 0.00000 0.25000 0.74487 0.16000 0.01310 KA(2) 0.00000 0.75000 0.68190 0.56000 0.02710 NaA(2) 0.00000 0.75000 0.68190 0.26000 0.02710 CaA(2) 0.00000 0.75000 0.68190 0.15000 0.02710 BaA(2) 0.00000 0.75000 0.68190 0.03000 0.02710 NaA(3) 0.00000 0.50000 0.50000 1.00000 0.03510 Si -0.30317 0.97420 0.64500 1.00000 0.00970 O(1) -0.22070 0.88310 0.56730 1.00000 0.01560 O(2) -0.24550 0.12030 0.63680 1.00000 0.01800 O(3) 0.75000 0.91890 0.75000 1.00000 0.03360 O(4) 0.50000 0.96680 0.64390 1.00000 0.05360 O(5) 0.00000 0.75000 0.45740 1.00000 0.01330 O(6) 0.50000 0.75000 0.47040 1.00000 0.02210 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 TiM(1) 0.01140 0.00660 0.00870 0.00000 0.00030 0.00000 FeM(1) 0.01140 0.00660 0.00870 0.00000 0.00030 0.00000 NbM(1) 0.01140 0.00660 0.00870 0.00000 0.00030 0.00000 MgM(1) 0.01140 0.00660 0.00870 0.00000 0.00030 0.00000 MnM(1) 0.01140 0.00660 0.00870 0.00000 0.00030 0.00000 ZrM(1) 0.01140 0.00660 0.00870 0.00000 0.00030 0.00000 AlM(1) 0.01140 0.00660 0.00870 0.00000 0.00030 0.00000 TiM(2) 0.01140 0.00660 0.00870 0.00000 0.00030 0.00000 BaA(1) 0.01280 0.01190 0.01470 0.00000 0.00000 0.00000 KA(1) 0.01280 0.01190 0.01470 0.00000 0.00000 0.00000 KA(2) 0.01760 0.01550 0.04810 0.00000 0.00000 0.00000 NaA(2) 0.01760 0.01550 0.04810 0.00000 0.00000 0.00000 CaA(2) 0.01760 0.01550 0.04810 0.00000 0.00000 0.00000 BaA(2) 0.01760 0.01550 0.04810 0.00000 0.00000 0.00000 NaA(3) 0.00930 0.04740 0.04860 0.00000 0.00000 -0.03650 Si 0.01140 0.00740 0.01030 -0.00010 0.00040 -0.00070 O(1) 0.02300 0.01070 0.01320 0.00050 0.00430 -0.00370 O(2) 0.03080 0.00930 0.01400 -0.00410 0.00030 0.00120 O(3) 0.07840 0.01110 0.01110 0.00000 -0.00810 0.00000 O(4) 0.01110 0.03800 0.11180 0.00000 0.00000 -0.01870 O(5) 0.01280 0.01570 0.01150 0.00000 0.00000 0.00000 O(6) 0.02360 0.01730 0.02550 0.00000 0.00000 0.00000