data_global _chemical_name_mineral 'Elbaite' loop_ _publ_author_name 'Diego Gatta G' 'Danisi R M' 'Adamo I' 'Meven M' 'Diella V' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 39 _journal_year 2012 _journal_page_first 577 _journal_page_last 588 _publ_section_title ; A single-crystal neutron and X-ray diffraction study of elbaite Note: X-ray data ; _database_code_amcsd 0019363 _chemical_compound_source 'pegmatite dikes near Sao Jose da Safira, Minas Gerais, Brazil' _chemical_formula_sum 'Na.73 Ca.06 Al7.23 Li1.02 Fe.42 Mn.18 Mg.06 B3 Si6 H3.46 F.54 O30.46' _cell_length_a 15.8560 _cell_length_b 15.8560 _cell_length_c 7.1079 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1547.602 _exptl_crystal_density_diffrn 3.084 _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 0.23330 0.73000 0.02460 CaX 0.00000 0.00000 0.23330 0.06000 0.02460 AlY 0.12272 0.06136 0.63228 0.41000 0.00910 LiY 0.12272 0.06136 0.63228 0.34000 0.00910 FeY 0.12272 0.06136 0.63228 0.14000 0.00910 MnY 0.12272 0.06136 0.63228 0.06000 0.00910 MgY 0.12272 0.06136 0.63228 0.02000 0.00910 AlZ 0.29709 0.26031 0.61080 1.00000 0.00560 B 0.10909 0.21818 0.45467 1.00000 0.00730 SiT 0.19190 0.18989 0.00069 1.00000 0.00510 H 0.26400 0.13200 0.37200 1.00000 0.05000 F1 0.00000 0.00000 0.78210 0.54000 0.04200 O-H1 0.00000 0.00000 0.78210 0.46000 0.04200 O2 0.06066 0.12132 0.48774 1.00000 0.01610 O3 0.26594 0.13297 0.50893 1.00000 0.01220 O4 0.09363 0.18726 0.07303 1.00000 0.00900 O5 0.18717 0.09358 0.09526 1.00000 0.00900 O6 0.19591 0.18565 0.77581 1.00000 0.00790 O7 0.28620 0.28612 0.07969 1.00000 0.00730 O8 0.20954 0.27020 0.44055 1.00000 0.00820 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 0.02820 0.02820 0.01750 0.01410 0.00000 0.00000 CaX 0.02820 0.02820 0.01750 0.01410 0.00000 0.00000 AlY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120 LiY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120 FeY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120 MnY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120 MgY 0.00930 0.00760 0.01090 0.00465 -0.00240 -0.00120 AlZ 0.00630 0.00720 0.00380 0.00380 0.00010 0.00040 B 0.00830 0.00790 0.00560 0.00395 -0.00035 -0.00070 SiT 0.00560 0.00520 0.00440 0.00270 -0.00010 -0.00040 F1 0.05500 0.05500 0.01400 0.02750 0.00000 0.00000 O-H1 0.05500 0.05500 0.01400 0.02750 0.00000 0.00000 O2 0.02290 0.00750 0.01300 0.00375 -0.00015 -0.00030 O3 0.02580 0.01130 0.00450 0.01290 -0.00040 -0.00020 O4 0.00760 0.01360 0.00770 0.00680 -0.00045 -0.00090 O5 0.01460 0.00760 0.00720 0.00730 0.00190 0.00950 O6 0.00810 0.00940 0.00510 0.00350 0.00010 -0.00070 O7 0.00710 0.00690 0.00570 0.00200 0.00040 -0.00090 O8 0.00720 0.01060 0.00770 0.00520 0.00060 0.00270