data_global _chemical_name_mineral 'Fluor-elbaite' loop_ _publ_author_name 'Bosi F' 'Andreozzi G B' 'Skogby H' 'Lussier A J' 'Abdu Y' 'Hawthorne F C' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 297 _journal_page_last 303 _publ_section_title ; Fluor-elbaite, Na(Li1.5Al1.5)Al6(Si6O18)(BO3)3(OH)3F, a new mineral species of the tourmaline supergroup Note: split-site SREF ; _database_code_amcsd 0019776 _chemical_compound_source 'Urubu mine, Minas Gerais, Brazil' _chemical_formula_sum 'Na.83 Ca.02 Li.741 Mn.09 Fe.909 Al7.2 Zn.06 Si6 B3 F.699 O30.3 H6.189' _cell_length_a 15.9083 _cell_length_b 15.9083 _cell_length_c 7.1229 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1561.116 _exptl_crystal_density_diffrn 3.141 _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 NaX 0.00000 0.00000 0.23640 0.83000 0.02610 CaX 0.00000 0.00000 0.23640 0.02000 0.02610 LiY 0.12424 0.06212 0.62767 0.24700 0.01040 Mn2+Y 0.12424 0.06212 0.62767 0.03000 0.01040 Fe2+Y 0.12424 0.06212 0.62767 0.30300 0.01040 AlY 0.12424 0.06212 0.62767 0.40000 0.01040 ZnY 0.12424 0.06212 0.62767 0.02000 0.01040 AlZ 0.29768 0.26081 0.61157 1.00000 0.00780 Si 0.19200 0.18999 0.00000 1.00000 0.00646 B 0.10948 0.21900 0.45530 1.00000 0.00920 F1 0.02380 0.01188 0.78540 0.23300 0.01420 O-H1 0.02380 0.01188 0.78540 0.06300 0.01420 O1 0.02380 0.01188 0.78540 0.03700 0.01420 O2 0.05180 0.92990 0.48460 0.50000 0.01030 O3 0.26888 0.13444 0.50970 1.00000 0.01100 H3 0.26200 0.13080 0.37280 1.00000 0.01500 O4 0.09313 0.18626 0.07090 1.00000 0.01000 O5 0.18668 0.09334 0.09380 1.00000 0.01050 O6 0.19722 0.18699 0.77565 1.00000 0.00890 O7 0.28568 0.28588 0.08039 1.00000 0.00790 O8 0.20996 0.27053 0.44143 1.00000 0.00950 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 NaX 0.02860 0.02860 0.02120 0.01430 0.00000 0.00000 CaX 0.02860 0.02860 0.02120 0.01430 0.00000 0.00000 LiY 0.01000 0.00880 0.01290 0.00502 -0.00120 -0.00058 Mn2+Y 0.01000 0.00880 0.01290 0.00502 -0.00120 -0.00058 Fe2+Y 0.01000 0.00880 0.01290 0.00502 -0.00120 -0.00058 AlY 0.01000 0.00880 0.01290 0.00502 -0.00120 -0.00058 ZnY 0.01000 0.00880 0.01290 0.00502 -0.00120 -0.00058 AlZ 0.00790 0.00930 0.00670 0.00472 0.00047 0.00076 Si 0.00630 0.00612 0.00689 0.00302 0.00008 -0.00027 B 0.00980 0.01080 0.00730 0.00540 0.00000 0.00000 O3 0.02060 0.01040 0.00530 0.01030 0.00000 0.00000 O4 0.00860 0.01310 0.00990 0.00650 -0.00030 -0.00060 O5 0.01470 0.00880 0.01000 0.00740 0.00040 0.00020 O6 0.00840 0.01040 0.00610 0.00340 0.00010 0.00000 O7 0.00730 0.00720 0.00740 0.00230 0.00040 -0.00100 O8 0.00750 0.01170 0.01050 0.00560 0.00090 0.00280