data_global _chemical_name_mineral 'Niobophyllite' loop_ _publ_author_name 'Camara F' 'Sokolova E' 'Abdu Y' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 48 _journal_year 2010 _journal_page_first 1 _journal_page_last 16 _publ_section_title ; The crystal structures of niobophyllite, kupletskite-(Cs) and Sn-rich astrophyllite: Revisions to the crystal chemistry of the astrophyllite-group minerals ; _database_code_amcsd 0006309 _chemical_compound_source 'Seal Lake, Labrador, Canada' _chemical_formula_sum 'K1.8 Cs.04 Na Mn1.98 Fe4.6 (Nb1.46 Ti.54) (Si7.76 Al.24) O30.86 F.13 H4.13' _cell_length_a 5.4022 _cell_length_b 11.8844 _cell_length_c 11.6717 _cell_angle_alpha 112.990 _cell_angle_beta 94.588 _cell_angle_gamma 103.166 _cell_volume 659.655 _exptl_crystal_density_diffrn 3.400 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-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 KA 0.13820 0.27620 0.99610 0.90000 0.05620 CsA 0.13820 0.27620 0.99610 0.02000 0.05620 NaB 0.50000 0.00000 0.00000 1.00000 0.02340 MnM1 0.85126 0.20540 0.47941 0.50000 0.00950 FeM1 0.85126 0.20540 0.47941 0.37000 0.00950 MnM2 0.27875 0.06798 0.48781 0.25000 0.00990 FeM2 0.27875 0.06798 0.48781 0.73000 0.00990 Fe2+M3 0.42066 0.35128 0.48479 0.67000 0.01040 MnM3 0.42066 0.35128 0.48479 0.14000 0.01040 Fe3+M3 0.42066 0.35128 0.48479 0.13000 0.01040 Fe2+M4 0.00000 0.50000 0.50000 0.50000 0.00920 Fe3+M4 0.00000 0.50000 0.50000 0.30000 0.00920 MnM4 0.00000 0.50000 0.50000 0.20000 0.00920 NbD 0.07425 0.08160 0.18633 0.73000 0.00805 TiD 0.07425 0.08160 0.18633 0.27000 0.00805 SiT1 0.67860 0.27391 0.23318 0.97000 0.00870 AlT1 0.67860 0.27391 0.23318 0.03000 0.00870 SiT2 0.81480 0.54744 0.25427 0.97000 0.01240 AlT2 0.81480 0.54744 0.25427 0.03000 0.01240 SiT3 0.37960 0.67519 0.25707 0.97000 0.01170 AlT3 0.37960 0.67519 0.25707 0.03000 0.01170 SiT4 0.50660 0.93104 0.23737 0.97000 0.00820 AlT4 0.50660 0.93104 0.23737 0.03000 0.00820 O1 0.72540 0.31940 0.38530 1.00000 0.00970 O2 0.14620 0.15970 0.36870 1.00000 0.01300 O3 0.12750 0.39120 0.59350 1.00000 0.01150 O-h4 0.29950 0.46390 0.40270 1.00000 0.01360 O-h5 0.99120 0.11690 0.59160 1.00000 0.01350 O6 0.55810 0.25690 0.58930 1.00000 0.01280 O7 0.57190 0.01410 0.38990 1.00000 0.01070 O8 0.07390 0.59050 0.20120 1.00000 0.02730 O9 0.24750 0.04230 0.82490 1.00000 0.05000 O10 0.42750 0.41370 0.79990 1.00000 0.02720 O11 0.12760 0.80530 0.82890 1.00000 0.04800 O12 0.26610 0.95700 0.17310 1.00000 0.04900 O13 0.26750 0.60630 0.80620 1.00000 0.02690 O14 0.57420 0.22190 0.80230 1.00000 0.02870 O15 0.38480 0.19390 0.17000 1.00000 0.04680 OX 0.00000 0.00000 0.00000 0.73000 0.01120 O-HX 0.00000 0.00000 0.00000 0.13000 0.01120 FX 0.00000 0.00000 0.00000 0.13000 0.01120 H1 0.26900 0.42200 0.30980 1.00000 0.01627 H2 1.02100 0.15500 0.68440 1.00000 0.01620 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 KA 0.08450 0.04970 0.02690 0.01210 0.00620 0.01320 CsA 0.08450 0.04970 0.02690 0.01210 0.00620 0.01320 NaB 0.03300 0.02100 0.01400 0.00630 0.00190 0.00540 MnM1 0.00760 0.01020 0.01170 0.00250 0.00280 0.00540 FeM1 0.00760 0.01020 0.01170 0.00250 0.00280 0.00540 MnM2 0.00910 0.01110 0.01280 0.00420 0.00400 0.00720 FeM2 0.00910 0.01110 0.01280 0.00420 0.00400 0.00720 Fe2+M3 0.00860 0.01010 0.01440 0.00390 0.00420 0.00600 MnM3 0.00860 0.01010 0.01440 0.00390 0.00420 0.00600 Fe3+M3 0.00860 0.01010 0.01440 0.00390 0.00420 0.00600 Fe2+M4 0.00710 0.00670 0.01250 0.00160 0.00130 0.00300 Fe3+M4 0.00710 0.00670 0.01250 0.00160 0.00130 0.00300 MnM4 0.00710 0.00670 0.01250 0.00160 0.00130 0.00300 NbD 0.00360 0.00780 0.01530 0.00257 0.00271 0.00680 TiD 0.00360 0.00780 0.01530 0.00257 0.00271 0.00680 SiT1 0.01020 0.00690 0.00940 0.00210 0.00200 0.00400 AlT1 0.01020 0.00690 0.00940 0.00210 0.00200 0.00400 SiT2 0.01600 0.00900 0.01170 0.00270 0.00210 0.00430 AlT2 0.01600 0.00900 0.01170 0.00270 0.00210 0.00430 SiT3 0.01460 0.00900 0.01250 0.00250 0.00140 0.00620 AlT3 0.01460 0.00900 0.01250 0.00250 0.00140 0.00620 SiT4 0.01060 0.00700 0.00820 0.00200 0.00220 0.00470 AlT4 0.01060 0.00700 0.00820 0.00200 0.00220 0.00470 O1 0.00880 0.00980 0.00910 0.00290 0.00260 0.00240 O2 0.01300 0.01480 0.01080 0.00460 0.00290 0.00460 O3 0.01160 0.00970 0.01170 0.00170 0.00250 0.00380 O-h4 0.01400 0.01580 0.01260 0.00710 0.00490 0.00570 O-h5 0.01500 0.01700 0.00950 0.00760 0.00450 0.00460 O6 0.01200 0.01320 0.01410 0.00400 0.00310 0.00650 O7 0.00940 0.01430 0.01020 0.00530 0.00210 0.00600 O8 0.02300 0.03200 0.01600 -0.00600 0.00330 0.00700 O9 0.03600 0.05200 0.01700 -0.03300 0.01200 -0.00700 O10 0.03400 0.03100 0.01900 0.02100 0.00200 0.00600 O11 0.08900 0.07300 0.01200 0.07500 0.01900 0.01600 O12 0.06800 0.05700 0.01800 0.05700 -0.01400 -0.00500 O13 0.05600 0.00580 0.01500 0.00200 0.00300 0.00460 O14 0.05600 0.01100 0.01700 0.00300 0.00200 0.00830 O15 0.03000 0.06800 0.01500 -0.03400 -0.00700 0.01900 OX 0.00800 0.01300 0.01400 0.00400 0.00360 0.00500 O-HX 0.00800 0.01300 0.01400 0.00400 0.00360 0.00500 FX 0.00800 0.01300 0.01400 0.00400 0.00360 0.00500