data_global _chemical_name_mineral 'Fluor-schorl' loop_ _publ_author_name 'Ertl A' 'Schuster R' 'Hughes J M' 'Ludwig T' 'Meyer H-P' 'Finger F' 'Dyar M D' 'Ruschel K' 'Rossman G R' 'Klotzli U' 'Brandstatter F' 'Lengauer C L' 'Tillmanns E' _journal_name_full 'European Journal of Mineralogy' _journal_volume 24 _journal_year 2012 _journal_page_first 695 _journal_page_last 715 _publ_section_title ; Li-bearing tourmalines in Variscan granitic pegmatites from the Moldanubian nappes, Lower Austria Note: Sample TK12 ; _database_code_amcsd 0019398 _chemical_compound_source 'Konigsalm, Moldanubian nappes, Lower Austria' _chemical_formula_sum 'Na.76 Ca.05 K.01 Fe1.896 Al6.591 Mn.288 Ti.12 Li.069 Zn.009 Mg.228 Si5.772 B3.018 F.58 O30.42 H3.18' _cell_length_a 15.987 _cell_length_b 15.987 _cell_length_c 7.163 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1585.475 _exptl_crystal_density_diffrn 3.228 _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 0.24980 0.76000 0.02490 CaX 0.00000 0.00000 0.24980 0.05000 0.02490 KX 0.00000 0.00000 0.24980 0.01000 0.02490 Fe2+Y 0.12555 0.06278 0.35054 0.59800 0.01047 AlY 0.12555 0.06278 0.35054 0.20700 0.01047 MnY 0.12555 0.06278 0.35054 0.06300 0.01047 Ti4+Y 0.12555 0.06278 0.35054 0.04000 0.01047 Mn2+Y 0.12555 0.06278 0.35054 0.03300 0.01047 Fe3+Y 0.12555 0.06278 0.35054 0.03000 0.01047 LiY 0.12555 0.06278 0.35054 0.02300 0.01047 ZnY 0.12555 0.06278 0.35054 0.00300 0.01047 AlZ 0.29863 0.26179 0.36581 0.96000 0.00700 MgZ 0.29863 0.26179 0.36581 0.03800 0.00700 Fe3+Z 0.29863 0.26179 0.36581 0.00200 0.00700 SiT 0.01919 0.18998 0.02289 0.96200 0.00780 AlT 0.01919 0.18998 0.02289 0.03500 0.00780 BT 0.01919 0.18998 0.02289 0.00300 0.00780 B 0.11023 0.22046 0.47740 1.00000 0.01000 F1 0.00000 0.00000 0.19340 0.58000 0.04100 O-H1 0.00000 0.00000 0.19340 0.18000 0.04100 O1 0.00000 0.00000 0.19340 0.24000 0.04100 O2 0.06176 0.12352 0.50690 1.00000 0.01720 O3 0.26950 0.13475 0.46690 1.00000 0.01440 H3 0.27000 0.13500 0.58500 1.00000 0.19000 O4 0.09310 0.18620 0.09140 1.00000 0.01250 O5 0.18680 0.09340 0.11420 1.00000 0.01270 O6 0.19796 0.18793 0.20110 1.00000 0.01100 O7 0.28509 0.28556 0.10280 1.00000 0.01060 O8 0.20990 0.27070 0.46430 1.00000 0.01220