data_global _chemical_name_mineral 'Schorl' loop_ _publ_author_name 'Bosi F' 'Andreozzi G B' 'Federico M' 'Graziani G' 'Lucchesi S' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 1784 _journal_page_last 1792 _publ_section_title ; Crystal chemistry of the elbaite-schorl series Sample: L4d ; _database_code_amcsd 0003959 _chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil' _chemical_formula_sum 'Ca.022 Na.556 K.007 Ti.019 Al6.904 Fe1.981 Mn.043 Mg.137 Zn.033 B3 Si5.883 F.201 O30.799 H3.347' _cell_length_a 15.9768 _cell_length_b 15.9768 _cell_length_c 7.1534 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1581.331 _exptl_crystal_density_diffrn 3.205 _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 CaX 0.00000 0.00000 0.22648 0.02200 0.02280 NaX 0.00000 0.00000 0.22648 0.55600 0.02280 KX 0.00000 0.00000 0.22648 0.00700 0.02280 TiY 0.12429 0.06214 0.62778 0.00630 0.00759 AlY 0.12429 0.06214 0.62778 0.35570 0.00759 Fe3+Y 0.12429 0.06214 0.62778 0.13470 0.00759 Fe2+Y 0.12429 0.06214 0.62778 0.44200 0.00759 MnY 0.12429 0.06214 0.62778 0.01430 0.00759 MgY 0.12429 0.06214 0.62778 0.03570 0.00759 ZnY 0.12429 0.06214 0.62778 0.01100 0.00759 AlZ 0.29840 0.26155 0.61057 0.95330 0.00447 Fe3Z 0.29840 0.26155 0.61057 0.04170 0.00447 FeZ 0.29840 0.26155 0.61057 0.00020 0.00447 MgZ 0.29840 0.26155 0.61057 0.00500 0.00447 B 0.11032 0.22064 0.45469 1.00000 0.00520 SiT 0.19196 0.18992 0.00000 0.98050 0.00387 AlT 0.19196 0.18992 0.00000 0.01950 0.00387 F1W 0.00000 0.00000 0.78056 0.20100 0.03900 O-H1W 0.00000 0.00000 0.78056 0.34700 0.03900 O1 0.00000 0.00000 0.78056 0.45200 0.03900 O2 0.06170 0.12340 0.48699 1.00000 0.01460 O3V 0.26807 0.13404 0.50941 1.00000 0.01110 O4 0.09342 0.18684 0.06841 1.00000 0.00840 O5 0.18750 0.09375 0.09164 1.00000 0.00860 O6 0.19789 0.18741 0.77562 1.00000 0.00700 O7 0.28522 0.28575 0.07907 1.00000 0.00640 O8 0.20983 0.27073 0.44069 1.00000 0.00790 H3 0.25400 0.12700 0.38600 1.00000 0.09000