data_global _chemical_name_mineral 'Astrophyllite' loop_ _publ_author_name 'Piilonen P C' 'McDonald A M' 'Lalonde A E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 27 _journal_page_last 54 _publ_section_title ; Insights into astrophyllite-group minerals II: Crystal chemistry Sample: MSH34a ; _database_code_amcsd 0005819 _chemical_compound_source 'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn1.994 Fe4.325 Mg.039 (Ti1.242 Zr.758) Si8 K1.78 Na.594 Ca.126 O30 F.5 H8' _cell_length_a 5.3996 _cell_length_b 11.9152 _cell_length_c 11.7077 _cell_angle_alpha 113.0413 _cell_angle_beta 94.5707 _cell_angle_gamma 103.1239 _cell_volume 662.999 _exptl_crystal_density_diffrn 3.234 _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 Mn(1) 0.84970 0.20633 0.48079 0.99700 0.01200 Fe(2) 0.28090 0.06816 0.48966 0.97000 0.01210 Fe(3) 0.42292 0.35267 0.48662 0.96200 0.01220 Fe(4) 0.00000 0.50000 0.50000 0.46100 0.01110 Mg(4) 0.00000 0.50000 0.50000 0.03900 0.01110 Ti 0.07884 0.08690 0.19810 0.62100 0.01050 Zr 0.07884 0.08690 0.19810 0.37900 0.01050 Si(1) 0.67800 0.27320 0.23265 1.00000 0.01170 Si(2) 0.81470 0.54699 0.25422 1.00000 0.01190 Si(3) 0.37910 0.67501 0.25657 1.00000 0.01190 Si(4) 0.50640 0.93177 0.23693 1.00000 0.01140 K 0.13550 0.26940 0.99560 0.89000 0.05650 Na 0.13550 0.26940 0.99560 0.11000 0.05650 Na 0.50000 0.00000 0.00000 0.37400 0.01800 Ca 0.50000 0.00000 0.00000 0.12600 0.01800 O(1) 0.72550 0.31830 0.38470 1.00000 0.01250 O(2) 0.14690 0.16260 0.37450 1.00000 0.01560 O(3) 0.12680 0.39130 0.59270 1.00000 0.01260 O-H(4) 0.29860 0.46230 0.40160 1.00000 0.01500 O-H(5) 0.98910 0.11600 0.59100 1.00000 0.01590 O(6) 0.55880 0.25700 0.58930 1.00000 0.01340 O(7) 0.57290 0.01540 0.38950 1.00000 0.01260 O(8) 0.07460 0.59020 0.20140 1.00000 0.02550 O(9) 0.24850 0.04110 0.82670 1.00000 0.04360 O(10) 0.42580 0.41300 0.79850 1.00000 0.02670 O(11) 0.12930 0.80590 0.83050 1.00000 0.04440 O(12) 0.26560 0.95730 0.17190 1.00000 0.04300 O(13) 0.26760 0.60660 0.80490 1.00000 0.03130 O(14) 0.57350 0.21990 0.80070 1.00000 0.03270 O(15) 0.38500 0.19270 0.16880 1.00000 0.04240 F(16) 0.00000 0.00000 0.00000 0.50000 0.01830 H(1) 0.23000 0.41300 0.31100 1.00000 0.07050 H(2) 1.03000 0.15100 0.68350 1.00000 0.07190 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 Mn(1) 0.01050 0.01100 0.01560 0.00380 0.00320 0.00620 Fe(2) 0.01060 0.01150 0.01600 0.00420 0.00400 0.00680 Fe(3) 0.01100 0.01130 0.01640 0.00460 0.00420 0.00680 Fe(4) 0.00990 0.00950 0.01410 0.00350 0.00200 0.00470 Mg(4) 0.00990 0.00950 0.01410 0.00350 0.00200 0.00470 Ti 0.00800 0.01030 0.01450 0.00360 0.00270 0.00590 Zr 0.00800 0.01030 0.01450 0.00360 0.00270 0.00590 Si(1) 0.01310 0.00930 0.01160 0.00300 0.00180 0.00360 Si(2) 0.01250 0.01010 0.01370 0.00360 0.00230 0.00530 Si(3) 0.01240 0.01060 0.01420 0.00380 0.00260 0.00640 Si(4) 0.01320 0.01040 0.01130 0.00370 0.00240 0.00520 K 0.08490 0.04800 0.02920 0.01290 0.00560 0.01270 Na 0.08490 0.04800 0.02920 0.01290 0.00560 0.01270 Na 0.02650 0.01530 0.01020 0.00430 0.00130 0.00460 Ca 0.02650 0.01530 0.01020 0.00430 0.00130 0.00460 O(1) 0.01430 0.01140 0.01140 0.00400 0.00240 0.00420 O(2) 0.01400 0.01370 0.01850 0.00300 0.00170 0.00680 O(3) 0.01400 0.01150 0.01270 0.00420 0.00220 0.00520 O-H(4) 0.01670 0.01400 0.01340 0.00470 0.00220 0.00480 O-H(5) 0.01650 0.01520 0.01660 0.00510 0.00310 0.00700 O(6) 0.01330 0.01330 0.01420 0.00390 0.00290 0.00610 O(7) 0.01540 0.01190 0.01140 0.00500 0.00210 0.00530 O(8) 0.02010 0.03280 0.01700 -0.00080 0.00470 0.00800 O(9) 0.03520 0.04510 0.01830 -0.02120 0.01290 -0.00290 O(10) 0.02980 0.03400 0.02020 0.02010 0.00340 0.00940 O(11) 0.07620 0.06230 0.02110 0.06160 0.02010 0.01950 O(12) 0.06120 0.04190 0.01880 0.04080 -0.01250 -0.00480 O(13) 0.06130 0.01210 0.01770 0.00480 0.00280 0.00730 O(14) 0.06540 0.01200 0.01790 0.00480 0.00470 0.00740 O(15) 0.02860 0.05930 0.02010 -0.02310 -0.00600 0.01870 F(16) 0.01940 0.01790 0.01650 0.00550 0.00210 0.00630