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: NP2, split atom model ; _database_code_amcsd 0005348 _chemical_compound_source 'Nepal' _chemical_formula_sum 'Ca.16 Na.73 K.01 Ti.03 Al7.14 Fe.15 Mn.75 Li1.05 Si5.88 B3 F.66 O30.36 H3.36' _cell_length_a 15.928 _cell_length_b 15.928 _cell_length_c 7.137 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1568.082 _exptl_crystal_density_diffrn 3.094 _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 0.16000 0.01990 NaX 0.00000 0.00000 0.84080 0.73000 0.01990 KX 0.00000 0.00000 0.84080 0.01000 0.01990 TiY 0.06199 0.93801 0.44540 0.01000 0.01190 AlY 0.06199 0.93801 0.44540 0.34000 0.01190 FeY 0.06199 0.93801 0.44540 0.05000 0.01190 MnY 0.06199 0.93801 0.44540 0.25000 0.01190 LiY 0.06199 0.93801 0.44540 0.35000 0.01190 AlZ 0.26108 0.29784 0.46050 1.00000 0.00650 Si 0.19010 0.19198 0.07240 0.98000 0.00530 Al 0.19010 0.19198 0.07240 0.02000 0.00530 B 0.89030 0.10970 0.61830 1.00000 0.00730 F1 0.01110 0.00000 0.28880 0.11000 0.04500 O-H1 0.01110 0.00000 0.28880 0.06000 0.04500 O2 0.94900 0.07120 0.59180 0.50000 0.02060 O-H3 0.13469 0.86531 0.56280 1.00000 0.01040 O4 0.90700 0.09300 0.00090 1.00000 0.00840 O5 0.09313 0.90687 -0.02130 1.00000 0.00950 O6 0.18740 0.19750 0.29680 1.00000 0.00820 O7 0.28593 0.28580 -0.00860 1.00000 0.00670 O8 0.27060 0.20980 0.63080 1.00000 0.00850