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 0019778 _chemical_compound_source 'Cruzeiro mine, Minas Gerais, Brazil' _chemical_formula_sum 'Na.78 Ca.06 K.01 Li1.02 Mn.279 Fe.459 Al7.149 Zn.03 B3 Si6 F.759 O30.24 H3.24' _cell_length_a 15.8933 _cell_length_b 15.8933 _cell_length_c 7.1222 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1558.020 _exptl_crystal_density_diffrn 3.089 _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 0.23648 0.78000 0.02050 CaX 0.00000 0.00000 0.23648 0.06000 0.02050 KX 0.00000 0.00000 0.23648 0.01000 0.02050 LiY 0.12377 0.06189 0.62862 0.34000 0.00948 Mn2+Y 0.12377 0.06189 0.62862 0.09300 0.00948 Fe2+Y 0.12377 0.06189 0.62862 0.15300 0.00948 AlY 0.12377 0.06189 0.62862 0.38300 0.00948 ZnY 0.12377 0.06189 0.62862 0.01000 0.00948 AlZ 0.29745 0.26063 0.61131 1.00000 0.00612 B 0.10945 0.21890 0.45525 1.00000 0.00665 Si 0.19198 0.18996 0.00000 1.00000 0.00495 F1 0.02288 0.01144 0.78470 0.25300 0.01380 O-H1 0.02288 0.01144 0.78470 0.08000 0.01380 O2 0.06993 0.12159 0.48469 0.50000 0.00845 O3 0.26853 0.13426 0.50940 1.00000 0.01020 H3 0.24960 0.12480 0.39400 1.00000 0.01500 O4 0.09316 0.18633 0.07170 1.00000 0.00815 O5 0.18644 0.09322 0.09399 1.00000 0.00820 O6 0.19673 0.18650 0.77569 1.00000 0.00739 O7 0.28571 0.28581 0.08019 1.00000 0.00630 O8 0.20983 0.27046 0.44134 1.00000 0.00755 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 0.02330 0.02330 0.01490 0.01160 0.00000 0.00000 CaX 0.02330 0.02330 0.01490 0.01160 0.00000 0.00000 KX 0.02330 0.02330 0.01490 0.01160 0.00000 0.00000 LiY 0.00924 0.00799 0.01162 0.00462 -0.00114 -0.00057 Mn2+Y 0.00924 0.00799 0.01162 0.00462 -0.00114 -0.00057 Fe2+Y 0.00924 0.00799 0.01162 0.00462 -0.00114 -0.00057 AlY 0.00924 0.00799 0.01162 0.00462 -0.00114 -0.00057 ZnY 0.00924 0.00799 0.01162 0.00462 -0.00114 -0.00057 AlZ 0.00626 0.00734 0.00525 0.00378 0.00007 0.00060 B 0.00710 0.00620 0.00640 0.00311 0.00020 0.00040 Si 0.00483 0.00480 0.00522 0.00240 0.00011 -0.00018 O3 0.01980 0.00920 0.00520 0.00988 -0.00030 -0.00016 O4 0.00655 0.01190 0.00780 0.00594 -0.00054 -0.00110 O5 0.01330 0.00624 0.00750 0.00663 0.00060 0.00030 O6 0.00704 0.00870 0.00487 0.00274 0.00028 -0.00028 O7 0.00556 0.00548 0.00601 0.00137 0.00038 -0.00112 O8 0.00556 0.01030 0.00750 0.00449 0.00114 0.00329