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 0019777 _chemical_compound_source 'Cruzeiro mine, Minas Gerais, Brazil' _chemical_formula_sum 'Na.78 Ca.6 K.01 Li1.02 Mn.279 Fe.459 Al7.149 Zn.03 B3 Si6 F.76 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 3.158 _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 0.23620 0.78000 0.02150 CaX 0.00000 0.00000 0.23620 0.60000 0.02150 KX 0.00000 0.00000 0.23620 0.01000 0.02150 LiY 0.12374 0.06187 0.62863 0.34000 0.00950 Mn2+Y 0.12374 0.06187 0.62863 0.09300 0.00950 Fe2+Y 0.12374 0.06187 0.62863 0.15300 0.00950 AlY 0.12374 0.06187 0.62863 0.38300 0.00950 ZnY 0.12374 0.06187 0.62863 0.01000 0.00950 AlZ 0.29746 0.26065 0.61125 1.00000 0.00613 B 0.10946 0.21891 0.45531 1.00000 0.00651 Si 0.19197 0.18996 0.00000 1.00000 0.00505 F1 0.00000 0.00000 0.78410 0.76000 0.05790 O-H1 0.00000 0.00000 0.78410 0.24000 0.05790 O2 0.06070 0.12139 0.48468 1.00000 0.01680 O3 0.26834 0.13417 0.50937 1.00000 0.01039 H3 0.25530 0.12770 0.39000 1.00000 0.01600 O4 0.09316 0.18632 0.07182 1.00000 0.00815 O5 0.18650 0.09325 0.09399 1.00000 0.00817 O6 0.19679 0.18654 0.77568 1.00000 0.00727 O7 0.28573 0.28582 0.08016 1.00000 0.00635 O8 0.20986 0.27041 0.44124 1.00000 0.00762 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 0.02470 0.02470 0.01500 0.01240 0.00000 0.00000 CaX 0.02470 0.02470 0.01500 0.01240 0.00000 0.00000 KX 0.02470 0.02470 0.01500 0.01240 0.00000 0.00000 LiY 0.00938 0.00812 0.01143 0.00469 -0.00107 -0.00053 Mn2+Y 0.00938 0.00812 0.01143 0.00469 -0.00107 -0.00053 Fe2+Y 0.00938 0.00812 0.01143 0.00469 -0.00107 -0.00053 AlY 0.00938 0.00812 0.01143 0.00469 -0.00107 -0.00053 ZnY 0.00938 0.00812 0.01143 0.00469 -0.00107 -0.00053 AlZ 0.00620 0.00732 0.00530 0.00369 0.00008 0.00059 B 0.00690 0.00580 0.00640 0.00290 0.00036 0.00070 Si 0.00502 0.00484 0.00526 0.00245 0.00007 -0.00017 F1 0.08120 0.08120 0.01130 0.04060 0.00000 0.00000 O-H1 0.08120 0.08120 0.01130 0.04060 0.00000 0.00000 O2 0.02640 0.00440 0.01220 0.00222 0.00043 0.00090 O3 0.02010 0.00930 0.00540 0.01010 -0.00030 -0.00015 O4 0.00660 0.01200 0.00760 0.00601 -0.00037 -0.00070 O5 0.01290 0.00620 0.00770 0.00640 0.00090 0.00045 O6 0.00700 0.00830 0.00490 0.00260 0.00047 -0.00008 O7 0.00560 0.00560 0.00610 0.00138 0.00043 -0.00107 O8 0.00560 0.01030 0.00770 0.00450 0.00092 0.00325