data_global _chemical_name_mineral 'Oxy-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: L1z ; _database_code_amcsd 0003961 _chemical_compound_source 'Cruziero pegmatite, Minas Gerais, Brazil' _chemical_formula_sum 'Ca.071 Na.629 K.007 Ti.034 Al6.705 Fe2.014 Mn.036 Mg.296 Zn.031 Li.05 B3 Si5.832 F.249 O30.751 H3.321' _cell_length_a 15.9842 _cell_length_b 15.9842 _cell_length_c 7.1581 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1583.836 _exptl_crystal_density_diffrn 3.210 _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 0.22528 0.07100 0.02030 NaX 0.00000 0.00000 0.22528 0.62900 0.02030 KX 0.00000 0.00000 0.22528 0.00700 0.02030 TiY 0.12454 0.06227 0.62850 0.01130 0.00805 AlY 0.12454 0.06227 0.62850 0.30870 0.00805 Fe3+Y 0.12454 0.06227 0.62850 0.18800 0.00805 Fe2+Y 0.12454 0.06227 0.62850 0.40930 0.00805 MnY 0.12454 0.06227 0.62850 0.01200 0.00805 MgY 0.12454 0.06227 0.62850 0.04330 0.00805 ZnY 0.12454 0.06227 0.62850 0.01030 0.00805 LiY 0.12454 0.06227 0.62850 0.01670 0.00805 AlZ 0.29848 0.26167 0.61089 0.93520 0.00490 Fe3Z 0.29848 0.26167 0.61089 0.01580 0.00490 FeZ 0.29848 0.26167 0.61089 0.02130 0.00490 MgZ 0.29848 0.26167 0.61089 0.02770 0.00490 B 0.11022 0.22044 0.45450 1.00000 0.00540 SiT 0.19198 0.18997 0.00000 0.97200 0.00428 AlT 0.19198 0.18997 0.00000 0.02800 0.00428 F1W 0.00000 0.00000 0.78150 0.24900 0.04000 O-H1W 0.00000 0.00000 0.78150 0.32100 0.04000 O1 0.00000 0.00000 0.78150 0.43000 0.04000 O2 0.06159 0.12318 0.48544 1.00000 0.01390 O3V 0.26860 0.13430 0.50965 1.00000 0.01080 O4 0.09318 0.18636 0.06852 1.00000 0.00880 O5 0.18686 0.09343 0.09141 1.00000 0.00930 O6 0.19789 0.18751 0.77579 1.00000 0.00700 O7 0.28532 0.28577 0.07937 1.00000 0.00670 O8 0.20975 0.27057 0.44099 1.00000 0.00800 H3 0.25900 0.12950 0.39600 1.00000 0.07000