data_global _chemical_name_mineral 'Elbaite' loop_ _publ_author_name 'Vereshchagin O S' 'Rozhdestvenskaya I V' 'Frank-Kamenetskaya O V' 'Zolotarev A A' 'Mashkovtsev R I' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 1610 _journal_page_last 1616 _publ_section_title ; Crystal chemistry of Cu-bearing tourmalines Note: Sample 2 ; _database_code_amcsd 0020257 _chemical_compound_source 'Paraiba, Brazil' _chemical_formula_sum 'Na.9 Ca.03 Al7.65 Li.75 Cu.348 Zn.342 Mn.18 Fe.03 Si5.7 B3 O30.8 F.06 H6' _cell_length_a 15.881 _cell_length_b 15.881 _cell_length_c 7.112 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1553.381 _exptl_crystal_density_diffrn 3.149 _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 0.23500 0.90000 0.02420 CaX 0.00000 0.00000 0.23500 0.03000 0.02420 AlY 0.12456 0.06228 0.63050 0.50000 0.00810 LiY 0.12456 0.06228 0.63050 0.25000 0.00810 CuY 0.12456 0.06228 0.63050 0.09000 0.00810 ZnY 0.12456 0.06228 0.63050 0.09000 0.00810 MnY 0.12456 0.06228 0.63050 0.06000 0.00810 FeY 0.12456 0.06228 0.63050 0.01000 0.00810 AlZ 0.29773 0.26045 0.61090 0.97500 0.00670 CuZ 0.29773 0.26045 0.61090 0.01300 0.00670 ZnZ 0.29773 0.26045 0.61090 0.01200 0.00670 SiT 0.19208 0.19001 0.00000 0.95000 0.00400 AlT 0.19208 0.19001 0.00000 0.05000 0.00400 B 0.10899 0.21798 0.45640 1.00000 0.00570 O1w 0.00000 0.00000 0.78730 0.80000 0.04700 O2 0.06050 0.12100 0.48930 1.00000 0.01470 O3v 0.26920 0.13460 0.50790 1.00000 0.01100 O4 0.09309 0.18620 0.07230 1.00000 0.00790 O5 0.18610 0.09305 0.09520 1.00000 0.00840 O6 0.19719 0.18614 0.77500 1.00000 0.00670 O7 0.28616 0.28590 0.07960 1.00000 0.00600 O8 0.20945 0.26984 0.44070 1.00000 0.00680 F 0.03570 0.01780 0.79600 0.02000 0.02400 H 0.30500 0.15300 0.39700 1.00000 0.05100 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 0.02700 0.02700 0.01900 0.01400 0.00000 0.00000 CaX 0.02700 0.02700 0.01900 0.01400 0.00000 0.00000 AlY 0.00730 0.00680 0.01000 0.00270 -0.00110 -0.00050 LiY 0.00730 0.00680 0.01000 0.00270 -0.00110 -0.00050 CuY 0.00730 0.00680 0.01000 0.00270 -0.00110 -0.00050 ZnY 0.00730 0.00680 0.01000 0.00270 -0.00110 -0.00050 MnY 0.00730 0.00680 0.01000 0.00270 -0.00110 -0.00050 FeY 0.00730 0.00680 0.01000 0.00270 -0.00110 -0.00050 AlZ 0.00730 0.00810 0.00530 0.00420 -0.00020 0.00070 CuZ 0.00730 0.00810 0.00530 0.00420 -0.00020 0.00070 ZnZ 0.00730 0.00810 0.00530 0.00420 -0.00020 0.00070 SiT 0.00390 0.00390 0.00410 0.00200 0.00020 0.00020 AlT 0.00390 0.00390 0.00410 0.00200 0.00020 0.00020 B 0.00650 0.00440 0.00570 0.00220 -0.00010 0.00000 O1w 0.06500 0.06500 0.01100 0.03200 0.00000 0.00000 O2 0.02200 0.00430 0.01200 0.00210 0.00000 0.00000 O3v 0.02500 0.00940 0.00380 0.01200 -0.00040 -0.00020 O4 0.00640 0.01200 0.00730 0.00590 -0.00070 -0.00300 O5 0.01500 0.00670 0.00630 0.00740 0.00050 0.00020 O6 0.00620 0.00740 0.00420 0.00160 0.00040 0.00010 O7 0.00450 0.00650 0.00520 0.00150 0.00030 -0.00050 O8 0.00380 0.00990 0.00700 0.00360 0.00090 0.00320