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 3 ; _database_code_amcsd 0020258 _chemical_compound_source 'Paraiba, Brazil' _chemical_formula_sum 'Na.65 Ca.09 Al7.74 Li1.08 Mn.3 Cu.18 Si5.7 B3 O30.82 F.06 H3' _cell_length_a 15.840 _cell_length_b 15.840 _cell_length_c 7.1028 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1543.372 _exptl_crystal_density_diffrn 3.075 _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 0.23480 0.65000 0.01900 CaX 0.00000 0.00000 0.23480 0.09000 0.01900 AlY 0.12340 0.06170 0.63320 0.54000 0.00650 LiY 0.12340 0.06170 0.63320 0.36000 0.00650 MnY 0.12340 0.06170 0.63320 0.10000 0.00650 AlZ 0.29688 0.26004 0.60950 0.97000 0.00570 CuZ 0.29688 0.26004 0.60950 0.03000 0.00570 SiT 0.19197 0.18979 0.00000 0.95000 0.00330 AlT 0.19197 0.18979 0.00000 0.05000 0.00330 B 0.10910 0.21820 0.45450 1.00000 0.00450 O1w 0.00000 0.00000 0.77730 0.82000 0.02700 O2 0.06033 0.12070 0.48870 1.00000 0.01330 O3v 0.26530 0.13260 0.50780 1.00000 0.01100 O4 0.09370 0.18740 0.07330 1.00000 0.00730 O5 0.18710 0.09350 0.09560 1.00000 0.00710 O6 0.19550 0.18480 0.77430 1.00000 0.00600 O7 0.28650 0.28600 0.07850 1.00000 0.00510 O8 0.20940 0.26970 0.43860 1.00000 0.00590 F 0.03000 0.01500 0.79900 0.02000 0.03600 H 0.26290 0.13150 0.39960 1.00000 0.09100 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 0.02060 0.02060 0.01600 0.01030 0.00000 0.00000 CaX 0.02060 0.02060 0.01600 0.01030 0.00000 0.00000 AlY 0.00570 0.00550 0.00850 0.00280 -0.00240 -0.00120 LiY 0.00570 0.00550 0.00850 0.00280 -0.00240 -0.00120 MnY 0.00570 0.00550 0.00850 0.00280 -0.00240 -0.00120 AlZ 0.00620 0.00710 0.00430 0.00360 0.00030 0.00100 CuZ 0.00620 0.00710 0.00430 0.00360 0.00030 0.00100 SiT 0.00310 0.00330 0.00380 0.00180 0.00000 -0.00030 AlT 0.00310 0.00330 0.00380 0.00180 0.00000 -0.00030 B 0.00430 0.00450 0.00480 0.00230 -0.00020 -0.00030 O1w 0.03500 0.03500 0.00900 0.01800 0.00000 0.00000 O2 0.02000 0.00320 0.01120 0.00160 -0.00010 -0.00030 O3v 0.02500 0.00920 0.00380 0.01260 -0.00030 -0.00010 O4 0.00500 0.01140 0.00770 0.00570 -0.00060 -0.00120 O5 0.01170 0.00580 0.00580 0.00580 0.00040 0.00020 O6 0.00690 0.00820 0.00270 0.00360 0.00040 -0.00020 O7 0.00420 0.00430 0.00480 0.00050 0.00020 -0.00180 O8 0.00350 0.00770 0.00680 0.00300 0.00040 0.00310