data_global _chemical_name_mineral 'Magnesioastrophyllite' loop_ _publ_author_name 'Shi N' 'Ma Z' 'Li G' 'Yamnova M A' 'Pushcharovsky D Y' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 54 _journal_year 1998 _journal_page_first 109 _journal_page_last 114 _publ_section_title ; Structure refinement of monoclinic astrophyllite ; _database_code_amcsd 0009902 _chemical_compound_source 'Khibina alkaline massif, Russia' _chemical_formula_sum 'K2 Na2 (Fe4 Mg2) Ti2 Si8 O30 H4' _cell_length_a 10.370 _cell_length_b 23.129 _cell_length_c 5.322 _cell_angle_alpha 90 _cell_angle_beta 99.55 _cell_angle_gamma 90 _cell_volume 1258.779 _exptl_crystal_density_diffrn 3.168 _symmetry_space_group_name_H-M 'A 1 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '-x,y,-z' '-x,1/2+y,1/2-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 KNa1 0.00000 0.00470 0.00000 0.05000 0.01550 Na1 0.00000 0.00470 0.00000 0.95000 0.01550 Na2 0.50000 0.00480 0.00000 0.95000 0.01950 KNa2 0.50000 0.00480 0.00000 0.05000 0.01950 K1 0.50000 -0.13404 0.50000 0.90000 0.03190 NaK1 0.50000 -0.13404 0.50000 0.10000 0.03190 K2 0.50000 0.14335 0.50000 1.00000 0.02930 Fe1 0.00000 -0.07000 0.50000 0.90000 0.01970 MgFe1 0.00000 -0.07000 0.50000 0.10000 0.01970 Fe2 0.00000 0.07849 0.50000 0.95000 0.00970 MgFe2 0.00000 0.07849 0.50000 0.05000 0.00970 Fe3 0.00000 -0.13960 0.00000 0.70000 0.01720 MgFe3 0.00000 -0.13960 0.00000 0.30000 0.01720 Fe4 0.00000 0.14983 0.00000 0.55000 0.01030 MgFe4 0.00000 0.14983 0.00000 0.45000 0.01030 Mg1 0.00000 -0.20778 0.50000 0.60000 0.01220 FeMg1 0.00000 -0.20778 0.50000 0.40000 0.01220 Mg2 0.00000 0.21977 0.50000 0.50000 0.00710 FeMg2 0.00000 0.21977 0.50000 0.50000 0.00710 Ti 0.28802 0.00415 0.43713 1.00000 0.01100 Si1 0.26410 -0.21274 -0.07820 1.00000 0.01160 Si2 0.26490 0.22238 -0.07970 1.00000 0.01140 Si3 0.27100 -0.08085 -0.07040 1.00000 0.01320 Si4 -0.27130 0.09007 0.07900 1.00000 0.01130 O1 0.11680 0.00270 0.40370 1.00000 0.01580 O2 0.11460 -0.07760 -0.12850 1.00000 0.01380 O3 -0.11420 0.08600 0.14470 1.00000 0.01790 O4 0.34190 -0.05250 0.70370 1.00000 0.01820 O5 0.33660 0.06250 0.69810 1.00000 0.02160 O6 0.32930 -0.05420 0.19870 1.00000 0.01940 O7 0.32960 0.06050 0.19460 1.00000 0.03140 O8 0.32000 -0.14770 -0.04200 1.00000 0.01770 O9 -0.32720 0.15870 0.06710 1.00000 0.01910 O10 0.10410 -0.21470 -0.12660 1.00000 0.01770 O11 -0.10970 0.22070 0.13140 1.00000 0.00930 O12 0.32350 -0.24650 0.69240 1.00000 0.01620 O13 0.32050 -0.24960 0.18010 1.00000 0.01680 O14 0.10580 -0.14180 0.36430 1.00000 0.01000 O15 -0.10100 0.15350 0.63230 1.00000 0.02250 H1 -0.15360 0.15000 0.63000 1.00000 0.06700 H2 0.16900 -0.11600 0.36700 1.00000 0.03200 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 KNa1 0.01730 0.01880 0.01070 0.00000 0.00330 0.00000 Na1 0.01730 0.01880 0.01070 0.00000 0.00330 0.00000 Na2 0.01360 0.01920 0.02440 0.00000 -0.00070 0.00000 KNa2 0.01360 0.01920 0.02440 0.00000 -0.00070 0.00000 K1 0.02810 0.02780 0.03750 0.00000 -0.00190 0.00000 NaK1 0.02810 0.02780 0.03750 0.00000 -0.00190 0.00000 K2 0.02370 0.03050 0.03720 0.00000 0.01520 0.00000 Fe1 0.02120 0.01850 0.02030 0.00000 0.00630 0.00000 MgFe1 0.02120 0.01850 0.02030 0.00000 0.00630 0.00000 Fe2 0.01250 0.01030 0.00480 0.00000 -0.00290 0.00000 MgFe2 0.01250 0.01030 0.00480 0.00000 -0.00290 0.00000 Fe3 0.01910 0.01860 0.01220 0.00000 -0.00260 0.00000 MgFe3 0.01910 0.01860 0.01220 0.00000 -0.00260 0.00000 Fe4 0.01040 0.00960 0.01340 0.00000 0.00920 0.00000 MgFe4 0.01040 0.00960 0.01340 0.00000 0.00920 0.00000 Mg1 0.01420 0.00970 0.01350 0.00000 0.00450 0.00000 FeMg1 0.01420 0.00970 0.01350 0.00000 0.00450 0.00000 Mg2 0.01010 0.00800 0.00270 0.00000 -0.00050 0.00000 FeMg2 0.01010 0.00800 0.00270 0.00000 -0.00050 0.00000 Ti 0.01200 0.01130 0.00980 -0.00080 0.00240 -0.00040 Si1 0.01200 0.01490 0.00760 -0.00050 0.00120 -0.00240 Si2 0.01330 0.00670 0.01510 0.00110 0.00530 0.00050 Si3 0.01400 0.00840 0.01640 -0.00200 -0.00010 0.00150 Si4 0.00960 0.01670 0.00890 0.00020 0.00540 -0.00150 O1 0.01120 0.01730 0.01740 -0.00940 -0.00170 0.00830 O2 0.01720 0.01260 0.01590 0.00310 0.01550 0.00020 O3 0.00830 0.02120 0.02010 0.00280 -0.00950 -0.00280 O4 0.01160 0.01790 0.02400 -0.00110 -0.00040 -0.00180 O5 0.01800 0.03400 0.01650 -0.01530 0.01400 -0.00500 O6 0.01450 0.02700 0.02130 -0.00130 0.01660 0.01100 O7 0.02810 0.03770 0.02260 0.01950 -0.01250 0.00170 O8 0.00830 0.01770 0.02710 -0.01070 0.00320 -0.00240 O9 0.02250 0.00570 0.02800 0.00820 0.00100 0.00270 O10 0.02460 0.01750 0.00890 0.00040 -0.00310 -0.00140 O11 0.00160 0.00760 0.02150 -0.00120 0.00710 0.00010 O12 0.01220 0.02310 0.01480 0.00160 0.00640 0.00000 O13 0.01250 0.02180 0.01430 0.01050 -0.00260 0.00180 O14 0.01180 0.00430 0.01340 -0.01030 0.00060 -0.00210 O15 0.01310 0.03920 0.01620 0.00730 0.00540 0.00320