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 NOR1, nepheline syenite pegmatite ; _database_code_amcsd 0005803 _chemical_compound_source 'Langesundsfjord area, Oslo Rift Valley, Norway' _chemical_formula_sum 'Mn1.774 Na.547 Fe4.207 Mg.075 (Ti1.644 Nb.356) Si8 (K1.828 Rb.172) Ca.179 O30 F.5 H8' _cell_length_a 5.3857 _cell_length_b 11.9072 _cell_length_c 11.7105 _cell_angle_alpha 113.062 _cell_angle_beta 94.614 _cell_angle_gamma 103.098 _cell_volume 660.878 _exptl_crystal_density_diffrn 3.202 _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) 0.84990 0.20611 0.47983 0.88700 0.00930 Na(1) 0.84990 0.20611 0.47983 0.11300 0.00930 Fe(2) 0.28060 0.06742 0.48877 0.95500 0.01040 Fe(3) 0.42280 0.35251 0.48585 0.93600 0.01060 Fe(4) 0.00000 0.50000 0.50000 0.42500 0.00920 Mg(4) 0.00000 0.50000 0.50000 0.07500 0.00920 Ti 0.07910 0.08609 0.19716 0.82200 0.00750 Nb 0.07910 0.08609 0.19716 0.17800 0.00750 Si(1) 0.67820 0.27240 0.23240 1.00000 0.00940 Si(2) 0.81400 0.54640 0.25390 1.00000 0.01020 Si(3) 0.37970 0.67490 0.25650 1.00000 0.01020 Si(4) 0.50690 0.93170 0.23610 1.00000 0.00840 K 0.13730 0.27310 0.99660 0.91400 0.05590 Rb 0.13730 0.27310 0.99660 0.08600 0.05590 Na 0.50000 0.00000 0.00000 0.32100 0.01870 Ca 0.50000 0.00000 0.00000 0.17900 0.01870 O(1) 0.72600 0.31950 0.38470 1.00000 0.01020 O(2) 0.14910 0.16070 0.37060 1.00000 0.01100 O(3) 0.12730 0.39250 0.59360 1.00000 0.01170 O-H(4) 0.29610 0.46280 0.39990 1.00000 0.01240 O-H(5) 0.99040 0.11740 0.59270 1.00000 0.01480 O(6) 0.55690 0.25710 0.59010 1.00000 0.01100 O(7) 0.57320 0.01460 0.38840 1.00000 0.01050 O(8) 0.07560 0.59060 0.20140 1.00000 0.01900 O(9) 0.24720 0.04030 0.82660 1.00000 0.03300 O(10) 0.42820 0.41430 0.79890 1.00000 0.02010 O(11) 0.12800 0.80770 0.83050 1.00000 0.03370 O(12) 0.26530 0.95720 0.17130 1.00000 0.03110 O(13) 0.26690 0.60730 0.80610 1.00000 0.02340 O(14) 0.57250 0.22050 0.80160 1.00000 0.02390 O(15) 0.38300 0.19180 0.16830 1.00000 0.03310 F(16) 0.00000 0.00000 0.00000 0.50000 0.01730 H(1) 0.33000 0.37900 0.35900 1.00000 0.04000 H(2) 1.01000 0.15200 0.68510 1.00000 0.04000 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) 0.00800 0.00860 0.01160 0.00200 0.00210 0.00470 Na(1) 0.00800 0.00860 0.01160 0.00200 0.00210 0.00470 Fe(2) 0.00900 0.00990 0.01410 0.00310 0.00350 0.00630 Fe(3) 0.00880 0.01020 0.01440 0.00280 0.00320 0.00640 Fe(4) 0.00770 0.00750 0.01160 0.00140 0.00120 0.00380 Mg(4) 0.00770 0.00750 0.01160 0.00140 0.00120 0.00380 Ti 0.00500 0.00690 0.01120 0.00160 0.00180 0.00440 Nb 0.00500 0.00690 0.01120 0.00160 0.00180 0.00440 Si(1) 0.01010 0.00800 0.01010 0.00160 0.00120 0.00430 Si(2) 0.01150 0.00710 0.01180 0.00220 0.00150 0.00430 Si(3) 0.01130 0.00860 0.01120 0.00230 0.00170 0.00520 Si(4) 0.00980 0.00690 0.00850 0.00170 0.00100 0.00360 K 0.06120 0.07270 0.02490 0.01740 0.00540 0.01280 Rb 0.06120 0.07270 0.02490 0.01740 0.00540 0.01280 Na 0.02640 0.01540 0.01080 0.00290 0.00150 0.00390 Ca 0.02640 0.01540 0.01080 0.00290 0.00150 0.00390 O(1) 0.00920 0.01030 0.00900 0.00280 0.00310 0.00170 O(2) 0.00940 0.01120 0.01010 0.00250 0.00120 0.00250 O(3) 0.01050 0.01270 0.01000 0.00090 0.00040 0.00420 O-H(4) 0.01340 0.00930 0.01440 0.00400 0.00190 0.00470 O-H(5) 0.01740 0.01280 0.01330 0.00190 0.00310 0.00580 O(6) 0.01210 0.01000 0.00860 0.00200 0.00050 0.00260 O(7) 0.00910 0.01310 0.01040 0.00360 0.00160 0.00570 O(8) 0.01320 0.02240 0.01600 -0.00130 0.00390 0.00590 O(9) 0.02450 0.03460 0.01520 -0.01810 0.00720 -0.00090 O(10) 0.02670 0.01910 0.01360 0.00980 0.00120 0.00460 O(11) 0.05540 0.04710 0.01700 0.04300 0.01350 0.01550 O(12) 0.04250 0.03230 0.01390 0.02930 -0.00960 -0.00230 O(13) 0.04650 0.00570 0.01290 0.00150 0.00090 0.00300 O(14) 0.04030 0.01340 0.01710 0.00290 0.00270 0.00860 O(15) 0.02060 0.04750 0.01680 -0.02150 -0.00550 0.01760 F(16) 0.02310 0.01700 0.01180 0.00530 0.00150 0.00650