data_global _chemical_name_mineral 'Agrellite ' loop_ _publ_author_name 'Ghose S' 'Wan C ' _journal_name_full 'American Mineralogist' _journal_volume 64 _journal_year 1979 _journal_page_first 563 _journal_page_last 572 _publ_section_title ; Agrellite, Na(Ca,RE)2Si4O10F: A layer structure with silicate tubes ; _database_code_amcsd 0000722 _chemical_formula_sum '(Ca1.905 Eu.095) Na Si4 F O10' _cell_length_a 7.759 _cell_length_b 18.946 _cell_length_c 6.986 _cell_angle_alpha 89.88 _cell_angle_beta 116.65 _cell_angle_gamma 94.32 _cell_volume 914.669 _exptl_crystal_density_diffrn 2.942 _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 Ca1A 0.99796 0.21554 0.99620 0.85300 Eu1A 0.99796 0.21554 0.99620 0.14700 Ca1B 0.54176 0.28461 0.01966 0.97800 Eu1B 0.54176 0.28461 0.01966 0.02200 Ca2A 0.45521 0.72007 0.48010 0.99300 Eu2A 0.45521 0.72007 0.48010 0.00700 Ca2B 0.00155 0.78166 0.50022 0.98500 Eu2B 0.00155 0.78166 0.50022 0.01500 NaA 0.23539 0.99102 0.86794 1.00000 NaB 0.26104 0.50234 0.13576 1.00000 Si1A 0.20870 0.93103 0.35569 1.00000 Si1B 0.30739 0.56807 0.65542 1.00000 Si2A 0.48573 0.87795 0.21377 1.00000 Si2B 0.02460 0.61933 0.79397 1.00000 Si3A 0.16705 0.08998 0.33394 1.00000 Si3B 0.67404 0.59022 0.34109 1.00000 Si4A 0.48619 0.87771 0.77347 1.00000 Si4B 0.02139 0.61974 0.23430 1.00000 FA 0.76070 0.76100 0.12680 1.00000 FB 0.23530 0.24510 0.35950 1.00000 O1A 0.34530 0.93510 0.61380 1.00000 O1B 0.16410 0.56390 0.39740 1.00000 O2A 0.10280 0.00480 0.30230 1.00000 O2B 0.58910 0.50650 0.29600 1.00000 O3A 0.34830 0.93520 0.23560 1.00000 O3B 0.17220 0.56400 0.78040 1.00000 O4A 0.06200 0.86340 0.28220 1.00000 O4B 0.45430 0.63550 0.72560 1.00000 O5A 0.39380 0.79900 0.19010 1.00000 O5B 0.11020 0.69910 0.81690 1.00000 O6A 0.51300 0.90640 0.00720 1.00000 O6B 0.99580 0.59130 0.00120 1.00000 O7A 0.70130 0.89240 0.41170 1.00000 O7B 0.81360 0.60010 0.59640 1.00000 O8A 0.97430 0.12950 0.23680 1.00000 O8B 0.49840 0.63820 0.25620 1.00000 O9A 0.70190 0.89220 0.79110 1.00000 O9B 0.80790 0.60320 0.21800 1.00000 O10A 0.39470 0.79860 0.70670 1.00000 O10B 0.10820 0.69930 0.29620 1.00000 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 Ca1A 0.01650 0.00930 0.00900 0.00000 0.00720 0.00250 Eu1A 0.01650 0.00930 0.00900 0.00000 0.00720 0.00250 Ca1B 0.01420 0.00760 0.00830 0.00030 0.00660 0.00180 Eu1B 0.01420 0.00760 0.00830 0.00030 0.00660 0.00180 Ca2A 0.01330 0.00850 0.00890 0.00010 0.00710 0.00210 Eu2A 0.01330 0.00850 0.00890 0.00010 0.00710 0.00210 Ca2B 0.01940 0.01010 0.01240 0.00140 0.01080 0.00270 Eu2B 0.01940 0.01010 0.01240 0.00140 0.01080 0.00270 NaA 0.01510 0.02870 0.02860 0.00050 0.00800 0.00290 NaB 0.01390 0.03700 0.03310 -0.00030 0.00740 0.00400 Si1A 0.01060 0.00690 0.00760 0.00080 0.00510 0.00270 Si1B 0.01050 0.00700 0.00830 0.00120 0.00540 0.00280 Si2A 0.01080 0.00820 0.00630 -0.00010 0.00560 0.00200 Si2B 0.00930 0.00780 0.00740 0.00000 0.00460 0.00180 Si3A 0.00920 0.00770 0.00740 0.00050 0.00480 0.00230 Si3B 0.00870 0.00700 0.00850 0.00060 0.00450 0.00210 Si4A 0.01070 0.00750 0.00680 -0.00040 0.00550 0.00210 Si4B 0.00940 0.00810 0.00670 0.00020 0.00500 0.00230 FA 0.01700 0.02430 0.04230 -0.00020 0.01170 0.00820 FB 0.01800 0.02230 0.03560 -0.00030 0.00690 0.00030 O1A 0.01670 0.01170 0.00790 0.00080 0.00320 0.00290 O1B 0.01700 0.01110 0.00850 0.00350 0.00280 0.00380 O2A 0.01430 0.00770 0.01220 0.00190 0.00760 0.00290 O2B 0.01070 0.00660 0.01480 0.00130 0.00580 0.00260 O3A 0.01820 0.01150 0.01530 0.00240 0.01350 0.00240 O3B 0.01550 0.01240 0.01760 0.00380 0.01310 0.00280 O4A 0.01630 0.01090 0.01410 -0.00140 0.00960 0.00110 O4B 0.01360 0.00980 0.01060 -0.00120 0.00640 0.00190 O5A 0.01920 0.00870 0.00780 -0.00280 0.00900 0.00030 O5B 0.01260 0.00910 0.01760 0.00000 0.00580 0.00340 O6A 0.01770 0.01050 0.00740 -0.00150 0.00820 0.00210 O6B 0.01720 0.01610 0.00910 -0.00050 0.00840 0.00030 O7A 0.01400 0.02100 0.01070 -0.00080 0.00330 -0.00110 O7B 0.01430 0.01790 0.00960 0.00060 0.00200 -0.00080 O8A 0.01140 0.01130 0.01300 0.00450 0.00600 0.00610 O8B 0.01330 0.01130 0.01030 0.00530 0.00480 0.00420 O9A 0.01530 0.02150 0.01470 0.00040 0.01080 0.00450 O9B 0.01360 0.01780 0.02030 0.00050 0.01230 0.00620 O10A 0.01930 0.00770 0.01190 0.00020 0.00920 0.00120 O10B 0.01280 0.00800 0.01430 -0.00240 0.00600 0.00120