data_global _chemical_name_mineral 'Fluor-elbaite' loop_ _publ_author_name 'Burns P C' 'MacDonald D J' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 32 _journal_year 1994 _journal_page_first 31 _journal_page_last 41 _publ_section_title ; The crystal chemistry of manganese-bearing elbaite Sample: SD, split atom model ; _database_code_amcsd 0005360 _chemical_compound_source 'San Diego mine' _chemical_formula_sum 'Ca.17 Na.49 Al7.74 Mn.03 Li1.35 Si5.88 B3 F.48 O30.48 H3.48' _cell_length_a 15.854 _cell_length_b 15.854 _cell_length_c 7.106 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1546.798 _exptl_crystal_density_diffrn 3.014 _symmetry_space_group_name_H-M 'R 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+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 CaX 0.00000 0.00000 0.84080 0.17000 0.01660 NaX 0.00000 0.00000 0.84080 0.49000 0.01660 AlY 0.06161 0.93839 0.44150 0.54000 0.00950 MnY 0.06161 0.93839 0.44150 0.01000 0.00950 LiY 0.06161 0.93839 0.44150 0.45000 0.00950 AlZ 0.26006 0.29682 0.46620 1.00000 0.00610 Si 0.18988 0.19193 0.07580 0.98000 0.00500 Al 0.18988 0.19193 0.07580 0.02000 0.00500 B 0.89110 0.10890 0.62220 1.00000 0.00660 F1 0.00770 0.00000 0.29550 0.08000 0.02630 O-H1 0.00770 0.00000 0.29550 0.08000 0.02630 O2 0.94740 0.06810 0.58860 0.50000 0.01550 O-H3 0.13256 0.86744 0.56840 1.00000 0.01280 O4 0.90642 0.09358 0.00270 1.00000 0.00940 O5 0.09339 0.90661 -0.02000 1.00000 0.00990 O6 0.18490 0.19516 0.30160 1.00000 0.00790 O7 0.28614 0.28646 -0.00300 1.00000 0.00660 O8 0.27000 0.20951 0.63670 1.00000 0.00770