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: standard SREF ; _database_code_amcsd 0019775 _chemical_compound_source 'Urubu mine, Minas Gerais, Brazil' _chemical_formula_sum 'Na2.49 Ca.06 Li2.223 Mn.27 Fe2.727 Al21.6 Zn.18 Si18 B9 F2.1 O90.9 H17.57' _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 3.140 _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 0.23610 0.83000 0.02800 CaX 0.00000 0.00000 0.23610 0.02000 0.02800 LiY 0.12422 0.06211 0.62764 0.24700 0.01040 Mn2+Y 0.12422 0.06211 0.62764 0.03000 0.01040 Fe2+Y 0.12422 0.06211 0.62764 0.30300 0.01040 AlY 0.12422 0.06211 0.62764 0.40000 0.01040 ZnY 0.12422 0.06211 0.62764 0.02000 0.01040 AlZ 0.29770 0.26081 0.61147 1.00000 0.00787 Si 0.19200 0.18999 0.00000 1.00000 0.00660 B 0.10966 0.21930 0.45530 1.00000 0.00870 F1 0.00000 0.00000 0.78490 0.70000 0.05960 O-H1 0.00000 0.00000 0.78490 0.19000 0.05960 O1 0.00000 0.00000 0.78490 0.11000 0.05960 O2 0.06092 0.93908 0.48450 1.00000 0.01830 O3 0.26872 0.13436 0.50960 1.00000 0.01110 H3 0.26300 0.13160 0.37240 1.00000 0.01500 O4 0.09316 0.18632 0.07090 1.00000 0.00990 O5 0.18676 0.09338 0.09380 1.00000 0.01030 O6 0.19723 0.18700 0.77565 1.00000 0.00890 O7 0.28570 0.28587 0.08034 1.00000 0.00790 O8 0.21002 0.27051 0.44130 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 0.03100 0.03100 0.02190 0.01550 0.00000 0.00000 CaX 0.03100 0.03100 0.02190 0.01550 0.00000 0.00000 LiY 0.01020 0.00890 0.01250 0.00509 -0.00110 -0.00057 Mn2+Y 0.01020 0.00890 0.01250 0.00509 -0.00110 -0.00057 Fe2+Y 0.01020 0.00890 0.01250 0.00509 -0.00110 -0.00057 AlY 0.01020 0.00890 0.01250 0.00509 -0.00110 -0.00057 ZnY 0.01020 0.00890 0.01250 0.00509 -0.00110 -0.00057 AlZ 0.00790 0.00930 0.00700 0.00470 0.00048 0.00068 Si 0.00660 0.00620 0.00690 0.00314 0.00002 -0.00023 B 0.00930 0.00880 0.00790 0.00440 0.00040 0.00080 F1 0.08400 0.08400 0.01140 0.04190 0.00000 0.00000 O-H1 0.08400 0.08400 0.01140 0.04190 0.00000 0.00000 O1 0.08400 0.08400 0.01140 0.04190 0.00000 0.00000 O2 0.02750 0.02750 0.01360 0.02410 0.00010 -0.00010 O3 0.02070 0.01030 0.00580 0.01040 -0.00020 -0.00010 O4 0.00860 0.01230 0.01000 0.00620 -0.00010 -0.00030 O5 0.01420 0.00830 0.01030 0.00710 0.00080 0.00040 O6 0.00840 0.00980 0.00630 0.00300 0.00030 0.00020 O7 0.00750 0.00680 0.00760 0.00230 0.00010 -0.00120 O8 0.00770 0.01150 0.01080 0.00580 0.00090 0.00270