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 Note: sample LAB3, peralkaline nepheline gneiss ; _database_code_amcsd 0005802 _chemical_compound_source 'Seal Lake, Labrador, Canada' _chemical_formula_sum 'Fe5.988 Na.627 Mg.064 (Ti1.15 Zr.85) Si8 K1.898 Ca.121 O30 F.5 H4' _cell_length_a 5.4049 _cell_length_b 11.9175 _cell_length_c 11.7488 _cell_angle_alpha 112.93 _cell_angle_beta 94.627 _cell_angle_gamma 103.139 _cell_volume 666.537 _exptl_crystal_density_diffrn 3.189 _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 Fe(1) 0.85010 0.20583 0.47990 0.87600 0.01400 Na(1) 0.85010 0.20583 0.47990 0.12400 0.01400 Fe(2) 0.28060 0.06789 0.48911 0.95600 0.01500 Fe(3) 0.42270 0.35217 0.48551 0.94400 0.01490 Fe(4) 0.00000 0.50000 0.50000 0.43600 0.01370 Mg(4) 0.00000 0.50000 0.50000 0.06400 0.01370 Ti 0.07953 0.08683 0.19795 0.57500 0.01360 Zr 0.07953 0.08683 0.19795 0.42500 0.01360 Si(1) 0.67850 0.27350 0.23230 1.00000 0.01500 Si(2) 0.81430 0.54736 0.25490 1.00000 0.01540 Si(3) 0.37850 0.67503 0.25728 1.00000 0.01500 Si(4) 0.50650 0.93127 0.23660 1.00000 0.01450 K 0.13380 0.26660 0.99580 0.94900 0.06160 Na 0.50000 0.00000 0.00000 0.37900 0.02330 Ca 0.50000 0.00000 0.00000 0.12100 0.02330 O(1) 0.72720 0.31880 0.38420 1.00000 0.01560 O(2) 0.14860 0.16230 0.37460 1.00000 0.01910 O(3) 0.12720 0.39170 0.59300 1.00000 0.01610 O-H(4) 0.29860 0.46310 0.40160 1.00000 0.01800 O-H(5) 0.98920 0.11640 0.59220 1.00000 0.01830 O(6) 0.56020 0.25740 0.58960 1.00000 0.01700 O(7) 0.57280 0.01450 0.38900 1.00000 0.01550 O(8) 0.07400 0.59120 0.20300 1.00000 0.02640 O(9) 0.24930 0.04160 0.82620 1.00000 0.04970 O(10) 0.42760 0.41320 0.79680 1.00000 0.02710 O(11) 0.12870 0.80570 0.83020 1.00000 0.04950 O(12) 0.26640 0.95660 0.17230 1.00000 0.04800 O(13) 0.26754 0.60500 0.80460 1.00000 0.03360 O(14) 0.57270 0.22080 0.80030 1.00000 0.03530 O(15) 0.38730 0.19270 0.16860 1.00000 0.04720 F(16) 0.00000 0.00000 0.00000 0.50000 0.02140 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 Fe(1) 0.01300 0.01250 0.01750 0.00400 0.00390 0.00690 Na(1) 0.01300 0.01250 0.01750 0.00400 0.00390 0.00690 Fe(2) 0.01380 0.01430 0.01890 0.00500 0.00460 0.00820 Fe(3) 0.01340 0.01370 0.01960 0.00490 0.00470 0.00810 Fe(4) 0.01220 0.01180 0.01710 0.00310 0.00290 0.00610 Mg(4) 0.01220 0.01180 0.01710 0.00310 0.00290 0.00610 Ti 0.01070 0.01320 0.01800 0.00390 0.00310 0.00730 Zr 0.01070 0.01320 0.01800 0.00390 0.00310 0.00730 Si(1) 0.01710 0.01150 0.01510 0.00350 0.00240 0.00480 Si(2) 0.01640 0.01280 0.01740 0.00390 0.00250 0.00690 Si(3) 0.01550 0.01320 0.01730 0.00430 0.00250 0.00730 Si(4) 0.01640 0.01330 0.01430 0.00400 0.00270 0.00660 K 0.09250 0.05040 0.03410 0.01290 0.00710 0.01470 Na 0.03070 0.01960 0.01760 0.00570 0.00430 0.00660 Ca 0.03070 0.01960 0.01760 0.00570 0.00430 0.00660 O(1) 0.01570 0.01640 0.01510 0.00460 0.00350 0.00690 O(2) 0.01550 0.01960 0.02120 0.00490 0.00160 0.00790 O(3) 0.01490 0.01750 0.01630 0.00490 0.00300 0.00720 O-H(4) 0.01580 0.01620 0.02130 0.00370 0.00360 0.00740 O-H(5) 0.01890 0.01680 0.02030 0.00510 0.00450 0.00880 O(6) 0.01530 0.01870 0.01690 0.00510 0.00270 0.00700 O(7) 0.01430 0.01460 0.01670 0.00280 0.00230 0.00640 O(8) 0.02220 0.02890 0.02250 0.00030 0.00500 0.00870 O(9) 0.03910 0.04970 0.02450 -0.02420 0.01680 -0.00290 O(10) 0.02720 0.03420 0.02290 0.01630 0.00370 0.01120 O(11) 0.08190 0.06780 0.02570 0.06340 0.02120 0.02170 O(12) 0.06460 0.04600 0.02680 0.04290 -0.01160 -0.00080 O(13) 0.06380 0.01410 0.02150 0.00560 0.00390 0.01000 O(14) 0.06460 0.01450 0.02250 0.00300 0.00450 0.00860 O(15) 0.02890 0.06360 0.02440 -0.02740 -0.00700 0.01780 F(16) 0.02270 0.02130 0.02110 0.00690 0.00400 0.00950