data_global _chemical_name_mineral 'Astrophyllite' loop_ _publ_author_name 'Sokolova E' 'Camara F' _journal_name_full 'European Journal of Mineralogy' _journal_volume 20 _journal_year 2008 _journal_page_first 253 _journal_page_last 260 _publ_section_title ; Re-investigation of the crystal structure of magnesium astrophyllite ; _database_code_amcsd 0007257 _chemical_compound_source 'Mt. Yukspor, Khibina alkaline massif, Kola Peninsula, Russia' _chemical_formula_sum 'K1.96 Ba.01 Na1.65 Ca.14 Fe3.2 Mn.75 Mg2.05 (Ti1.97 Nb.03) Si8 O30 H4 F.17' _cell_length_a 5.3327 _cell_length_b 23.1535 _cell_length_c 10.3775 _cell_angle_alpha 90 _cell_angle_beta 99.615 _cell_angle_gamma 90 _cell_volume 1263.317 _exptl_crystal_density_diffrn 3.155 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 KA 0.50000 0.13847 0.50000 0.98000 0.02670 BaA 0.50000 0.13847 0.50000 0.00500 0.02670 NaB 0.00000 0.00000 0.50000 0.65000 0.01030 CaB 0.00000 0.00000 0.50000 0.14000 0.01030 NaM1 0.00000 0.00000 0.00000 1.00000 0.01290 FeM2 0.50000 0.07440 0.00000 0.62500 0.00930 MnM2 0.50000 0.07440 0.00000 0.37500 0.00930 FeM3 0.00000 0.14505 0.00000 0.60000 0.00910 MgM3 0.00000 0.14505 0.00000 0.40000 0.00910 MgM4 0.50000 0.21399 0.00000 0.62500 0.00980 FeM4 0.50000 0.21399 0.00000 0.37500 0.00980 TiD 0.43702 0.00000 0.28713 0.98500 0.00640 NbD 0.43702 0.00000 0.28713 0.01500 0.00640 SiT1 0.07901 0.21773 0.73587 1.00000 0.00730 SiT2 0.07573 0.08555 0.72932 1.00000 0.00760 O1 0.40350 0.00000 0.11780 1.00000 0.01070 O2 0.13930 0.08202 0.88680 1.00000 0.01090 O3 0.29820 0.05764 0.66090 1.00000 0.01520 O4 0.19660 0.05755 0.32870 1.00000 0.01700 O5 0.05370 0.15325 0.67690 1.00000 0.01610 O6 0.12980 0.21770 0.89300 1.00000 0.00960 O7 0.81410 0.74859 0.67810 1.00000 0.01390 O-h8 0.36560 0.14762 0.10300 1.00000 0.01150 H 0.38600 0.14200 0.19100 1.00000 0.01380 F 0.50000 0.00000 0.50000 0.17000 0.00900 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 KA 0.03070 0.02680 0.02260 0.00000 0.00450 0.00000 BaA 0.03070 0.02680 0.02260 0.00000 0.00450 0.00000 NaB 0.01360 0.00990 0.00640 0.00000 -0.00150 0.00000 CaB 0.01360 0.00990 0.00640 0.00000 -0.00150 0.00000 NaM1 0.00790 0.01270 0.01750 0.00000 0.00050 0.00000 FeM2 0.00520 0.01000 0.01250 0.00000 0.00090 0.00000 MnM2 0.00520 0.01000 0.01250 0.00000 0.00090 0.00000 FeM3 0.00570 0.00970 0.01200 0.00000 0.00220 0.00000 MgM3 0.00570 0.00970 0.01200 0.00000 0.00220 0.00000 MgM4 0.00610 0.01060 0.01280 0.00000 0.00190 0.00000 FeM4 0.00610 0.01060 0.01280 0.00000 0.00190 0.00000 TiD 0.00240 0.00790 0.00910 0.00000 0.00190 0.00000 NbD 0.00240 0.00790 0.00910 0.00000 0.00190 0.00000 SiT1 0.00480 0.00810 0.00920 0.00000 0.00150 -0.00020 SiT2 0.00520 0.00800 0.00990 -0.00030 0.00170 -0.00020 O1 0.00820 0.01370 0.01030 0.00000 0.00240 0.00000 O2 0.00940 0.01340 0.00980 0.00020 0.00150 -0.00020 O3 0.01220 0.02000 0.01400 0.00790 0.00450 0.00240 O4 0.01150 0.02270 0.01620 0.00900 0.00060 -0.00330 O5 0.02520 0.00910 0.01320 -0.00010 0.00130 -0.00010 O6 0.00690 0.01220 0.01000 0.00080 0.00180 -0.00050 O7 0.00940 0.02010 0.01260 -0.00550 0.00310 -0.00020 O-h8 0.00940 0.01330 0.01150 -0.00060 0.00130 0.00040