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: RUS8, nepheline syenite pegmatite ; _database_code_amcsd 0005806 _chemical_compound_source 'Khibina massif, Kola Peninsula, Russia' _chemical_formula_sum 'Mn1.8 Na.691 Fe3.971 Mg.421 (Ti1.916 Zr.084) Si8 K1.8 Ca.209 O30 F.5 H4' _cell_length_a 5.3754 _cell_length_b 11.8970 _cell_length_c 11.6634 _cell_angle_alpha 113.133 _cell_angle_beta 94.638 _cell_angle_gamma 103.081 _cell_volume 656.005 _exptl_crystal_density_diffrn 3.147 _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) 0.84960 0.20628 0.47984 0.90000 0.00930 Na(1) 0.84960 0.20628 0.47984 0.10000 0.00930 Fe(2) 0.28050 0.06758 0.48885 0.94600 0.00970 Fe(3) 0.42326 0.35296 0.48618 0.84700 0.00970 Mg(3) 0.42326 0.35296 0.48618 0.15300 0.00970 Fe(4) 0.00000 0.50000 0.50000 0.38500 0.00870 Mg(4) 0.00000 0.50000 0.50000 0.11500 0.00870 Ti 0.08010 0.08710 0.19911 0.95800 0.00750 Zr 0.08010 0.08710 0.19911 0.04200 0.00750 Si(1) 0.67800 0.27199 0.23169 1.00000 0.00830 Si(2) 0.81390 0.54579 0.25301 1.00000 0.00920 Si(3) 0.37980 0.67496 0.25557 1.00000 0.00930 Si(4) 0.50680 0.93187 0.23565 1.00000 0.00820 K 0.13380 0.26570 0.99575 0.90000 0.04420 Na 0.13380 0.26570 0.99575 0.10000 0.04420 Na 0.50000 0.00000 0.00000 0.29100 0.01320 Ca 0.50000 0.00000 0.00000 0.20900 0.01320 O(1) 0.72640 0.31940 0.38490 1.00000 0.01100 O(2) 0.14800 0.16030 0.36980 1.00000 0.01200 O(3) 0.12860 0.39290 0.59360 1.00000 0.01130 O-H(4) 0.29740 0.46190 0.39980 1.00000 0.01280 O-H(5) 0.99100 0.11700 0.59290 1.00000 0.01350 O(6) 0.55610 0.25760 0.58990 1.00000 0.01100 O(7) 0.57280 0.01493 0.38900 1.00000 0.01090 O(8) 0.07430 0.59040 0.20080 1.00000 0.02120 O(9) 0.24740 0.04100 0.82840 1.00000 0.03020 O(10) 0.42750 0.41460 0.80030 1.00000 0.02110 O(11) 0.12830 0.80850 0.83140 1.00000 0.02970 O(12) 0.26440 0.95690 0.17020 1.00000 0.02900 O(13) 0.26730 0.60800 0.80690 1.00000 0.02230 O(14) 0.57180 0.22080 0.80250 1.00000 0.02310 O(15) 0.38240 0.19010 0.16670 1.00000 0.02980 F(16) 0.00000 0.00000 0.00000 0.50000 0.01370 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) 0.00760 0.00920 0.01220 0.00280 0.00270 0.00510 Na(1) 0.00760 0.00920 0.01220 0.00280 0.00270 0.00510 Fe(2) 0.00770 0.01010 0.01280 0.00320 0.00350 0.00590 Fe(3) 0.00790 0.00970 0.01340 0.00360 0.00360 0.00590 Mg(3) 0.00790 0.00970 0.01340 0.00360 0.00360 0.00590 Fe(4) 0.00680 0.00780 0.01150 0.00230 0.00170 0.00410 Mg(4) 0.00680 0.00780 0.01150 0.00230 0.00170 0.00410 Ti 0.00540 0.00860 0.00860 0.00220 0.00140 0.00370 Zr 0.00540 0.00860 0.00860 0.00220 0.00140 0.00370 Si(1) 0.00810 0.00730 0.00920 0.00170 0.00130 0.00340 Si(2) 0.00840 0.00810 0.01140 0.00220 0.00200 0.00450 Si(3) 0.00890 0.00880 0.01080 0.00250 0.00190 0.00480 Si(4) 0.00880 0.00820 0.00830 0.00250 0.00170 0.00400 K 0.06330 0.03780 0.02510 0.00940 0.00430 0.01050 Na 0.06330 0.03780 0.02510 0.00940 0.00430 0.01050 Na 0.01830 0.01260 0.00750 0.00420 0.00190 0.00340 Ca 0.01830 0.01260 0.00750 0.00420 0.00190 0.00340 O(1) 0.01050 0.01210 0.00950 0.00270 0.00210 0.00400 O(2) 0.01240 0.01290 0.01000 0.00330 0.00150 0.00450 O(3) 0.01050 0.01230 0.01170 0.00310 0.00170 0.00590 O-H(4) 0.01100 0.01260 0.01530 0.00390 0.00270 0.00600 O-H(5) 0.01240 0.01270 0.01480 0.00330 0.00310 0.00520 O(6) 0.01100 0.01060 0.01130 0.00290 0.00170 0.00480 O(7) 0.01190 0.01230 0.00850 0.00390 0.00210 0.00410 O(8) 0.01540 0.02700 0.01490 -0.00250 0.00410 0.00670 O(9) 0.02180 0.03090 0.01610 -0.01410 0.00920 -0.00150 O(10) 0.02350 0.02670 0.01580 0.01730 0.00290 0.00640 O(11) 0.04690 0.04260 0.01660 0.03910 0.01320 0.01390 O(12) 0.03690 0.02960 0.01690 0.02640 -0.00700 -0.00070 O(13) 0.04180 0.00900 0.01400 0.00280 0.00370 0.00550 O(14) 0.04370 0.01040 0.01600 0.00440 0.00550 0.00810 O(15) 0.01640 0.04350 0.01650 -0.01640 -0.00430 0.01450 F(16) 0.01660 0.01420 0.00930 0.00430 0.00190 0.00410