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: L3h ; _database_code_amcsd 0003957 _chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil' _chemical_formula_sum 'Ca.036 Na.602 K.008 Ti.027 Al6.933 Fe1.908 Mn.098 Zn.047 Li.121 Mg.06 B3 Si5.834 F.235 O30.765 H3.303' _cell_length_a 15.9784 _cell_length_b 15.9784 _cell_length_c 7.1495 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1580.785 _exptl_crystal_density_diffrn 3.207 _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 0.22524 0.03600 0.02400 NaX 0.00000 0.00000 0.22524 0.60200 0.02400 KX 0.00000 0.00000 0.22524 0.00800 0.02400 TiY 0.12441 0.06221 0.62765 0.00900 0.00850 AlY 0.12441 0.06221 0.62765 0.33370 0.00850 Fe3+Y 0.12441 0.06221 0.62765 0.18000 0.00850 Fe2+Y 0.12441 0.06221 0.62765 0.38830 0.00850 MnY 0.12441 0.06221 0.62765 0.03270 0.00850 ZnY 0.12441 0.06221 0.62765 0.01570 0.00850 LiY 0.12441 0.06221 0.62765 0.04030 0.00850 AlZ 0.29841 0.26156 0.61074 0.96100 0.00540 FeZ 0.29841 0.26156 0.61074 0.03380 0.00540 MgZ 0.29841 0.26156 0.61074 0.01000 0.00540 B 0.11023 0.22046 0.45497 1.00000 0.00620 SiT 0.19199 0.18992 0.00000 0.97230 0.00480 AlT 0.19199 0.18992 0.00000 0.02770 0.00480 F1W 0.00000 0.00000 0.78194 0.23500 0.05100 O-H1W 0.00000 0.00000 0.78194 0.30300 0.05100 O1 0.00000 0.00000 0.78194 0.46200 0.05100 O2 0.06164 0.12328 0.48594 1.00000 0.01590 O3V 0.26832 0.13416 0.50951 1.00000 0.01120 O4 0.09332 0.18664 0.06841 1.00000 0.00940 O5 0.18760 0.09380 0.09145 1.00000 0.00980 O6 0.19796 0.18744 0.77538 1.00000 0.00790 O7 0.28530 0.28592 0.07952 1.00000 0.00720 O8 0.20982 0.27070 0.44079 1.00000 0.00850 H3 0.24900 0.12450 0.36000 1.00000 0.06000