data_global _chemical_name_mineral 'Schorl' loop_ _publ_author_name 'Camara F' 'Ottolini L' 'Hawthorne F C' _journal_name_full 'American Mineralogist' _journal_volume 87 _journal_year 2000 _journal_page_first 1437 _journal_page_last 1442 _publ_section_title ; Crystal chemistry of three tourmalines by SREF, EMPA and SIMS Sample: Crystal 2 ; _database_code_amcsd 0002914 _chemical_compound_source 'Alto Lighona pegmatite field, Zambezia, Mozambique' _chemical_formula_sum 'Na.64 Ca.03 K.01 Fe2.01 Al6.75 Ti.06 Mn.18 Zn.03 Li.33 Mg.06 Si5.76 B3 O30.85 F.15 H6.85' _cell_length_a 15.983 _cell_length_b 15.983 _cell_length_c 7.152 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1582.249 _exptl_crystal_density_diffrn 3.232 _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 0.81860 0.64000 ? CaX 0.00000 0.00000 0.81860 0.03000 ? KX 0.00000 0.00000 0.81860 0.01000 ? Fe2Y 0.06170 0.93830 0.41020 0.57000 ? AlY 0.06170 0.93830 0.41020 0.29000 ? TiY 0.06170 0.93830 0.41020 0.02000 ? MnY 0.06170 0.93830 0.41020 0.06000 ? ZnY 0.06170 0.93830 0.41020 0.01000 ? LiY 0.06170 0.93830 0.41020 0.11000 ? AlZ 0.26150 0.29830 0.42910 0.94000 ? FeZ 0.26150 0.29830 0.42910 0.05000 ? MgZ 0.26150 0.29830 0.42910 0.01000 ? Si 0.19000 0.19190 0.03930 0.96000 ? Al 0.19000 0.19190 0.03930 0.04000 ? B 0.88980 0.11020 0.58530 1.00000 ? O-H1 0.00000 0.00000 0.25630 0.85000 ? F1 0.00000 0.00000 0.25630 0.15000 ? O2 0.93840 0.06160 0.55600 1.00000 ? O-H3 0.13440 0.86570 0.53000 1.00000 ? O4 0.90660 0.09340 0.97040 1.00000 ? O5 0.09350 0.90650 0.94820 1.00000 ? O6 0.18770 0.19780 0.26420 1.00000 ? O7 0.28590 0.28540 0.96020 1.00000 ? O8 0.27080 0.20990 0.59900 1.00000 ? H3 0.13190 0.86810 0.66100 1.00000 0.02300 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 0.02400 0.02400 0.02400 0.01200 0.00000 0.00000 CaX 0.02400 0.02400 0.02400 0.01200 0.00000 0.00000 KX 0.02400 0.02400 0.02400 0.01200 0.00000 0.00000 Fe2Y 0.00700 0.00700 0.01200 0.00200 0.00200 -0.00200 AlY 0.00700 0.00700 0.01200 0.00200 0.00200 -0.00200 TiY 0.00700 0.00700 0.01200 0.00200 0.00200 -0.00200 MnY 0.00700 0.00700 0.01200 0.00200 0.00200 -0.00200 ZnY 0.00700 0.00700 0.01200 0.00200 0.00200 -0.00200 LiY 0.00700 0.00700 0.01200 0.00200 0.00200 -0.00200 AlZ 0.00600 0.00600 0.00600 0.00300 -0.00100 0.00000 FeZ 0.00600 0.00600 0.00600 0.00300 -0.00100 0.00000 MgZ 0.00600 0.00600 0.00600 0.00300 -0.00100 0.00000 Si 0.00500 0.00500 0.00600 0.00300 0.00000 0.00000 Al 0.00500 0.00500 0.00600 0.00300 0.00000 0.00000 B 0.00700 0.00700 0.00800 0.00300 0.00000 0.00000 O-H1 0.04800 0.04800 0.01400 0.02400 0.00000 0.00000 F1 0.04800 0.04800 0.01400 0.02400 0.00000 0.00000 O2 0.02100 0.02100 0.01200 0.01800 0.00000 0.00000 O-H3 0.01200 0.01200 0.00700 0.00200 0.00000 0.00000 O4 0.00800 0.00800 0.00900 0.00100 -0.00100 0.00100 O5 0.00800 0.00800 0.00900 0.00000 0.00000 0.00000 O6 0.01000 0.00900 0.00600 0.00400 0.00000 0.00000 O7 0.00600 0.00700 0.00800 0.00200 0.00100 0.00100 O8 0.01000 0.00600 0.01100 0.00400 -0.00200 -0.00100