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: T11 ; _database_code_amcsd 0005353 _chemical_compound_source 'Zambia' _chemical_formula_sum 'Ca.05 Na.74 K.01 Ti.03 Al7.2 Mn.84 Li.99 Si5.94 B3 F.56 O30.44 H3.44' _cell_length_a 15.882 _cell_length_b 15.882 _cell_length_c 7.123 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1555.980 _exptl_crystal_density_diffrn 3.101 _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 0.05000 0.02370 NaX 0.00000 0.00000 0.84080 0.74000 0.02370 KX 0.00000 0.00000 0.84080 0.01000 0.02370 TiY 0.06163 0.93837 0.44500 0.01000 0.01180 AlY 0.06163 0.93837 0.44500 0.38000 0.01180 MnY 0.06163 0.93837 0.44500 0.28000 0.01180 LiY 0.06163 0.93837 0.44500 0.33000 0.01180 AlZ 0.26096 0.29770 0.46090 1.00000 0.00650 Si 0.18999 0.19192 0.07230 0.99000 0.00530 Al 0.18999 0.19192 0.07230 0.01000 0.00530 B 0.89050 0.10950 0.61880 1.00000 0.00740 F1 0.00000 0.00000 0.28940 0.56000 0.04440 O-H1 0.00000 0.00000 0.28940 0.44000 0.04440 O2 0.93882 0.06118 0.59100 1.00000 0.02150 O-H3 0.13425 0.86575 0.56280 1.00000 0.01110 O4 0.90681 0.09319 -0.00080 1.00000 0.00860 O5 0.09348 0.90652 -0.02110 1.00000 0.00990 O6 0.18720 0.19730 0.29690 1.00000 0.00830 O7 0.28600 0.28580 -0.00810 1.00000 0.00710 O8 0.27080 0.20980 0.63110 1.00000 0.00840