data_global _chemical_name_mineral 'Fluor-schorl' loop_ _publ_author_name 'Ertl A' 'Kolitsch U' 'Prowatke S' 'Dyar M D' 'Henry D J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 18 _journal_year 2006 _journal_page_first 583 _journal_page_last 588 _publ_section_title ; The F-analogue of schorl from Grasstein, Trentino - South Tyrol, Italy: crystal structure and chemistry ; _database_code_amcsd 0007165 _chemical_compound_source 'pegmatite at Grasstein, Trentino-South Tyrol, Italy' _chemical_formula_sum 'Na2.34 K.03 Fe6.75 Al19.35 Mn.36 Ti.09 Mg.09 Zn.09 Si17.64 B9 O90.72 F2.28 H17.72' _cell_length_a 15.997 _cell_length_b 15.997 _cell_length_c 7.179 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1591.005 _exptl_crystal_density_diffrn 3.227 _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 0.22950 0.78000 0.02430 KX 0.00000 0.00000 0.22950 0.01000 0.02430 Fe2+Y 0.12643 0.06321 0.62633 0.63000 0.00763 AlY 0.12643 0.06321 0.62633 0.19000 0.00763 Fe3+Y 0.12643 0.06321 0.62633 0.04000 0.00763 Mn2+Y 0.12643 0.06321 0.62633 0.04000 0.00763 Ti4+Y 0.12643 0.06321 0.62633 0.01000 0.00763 MgY 0.12643 0.06321 0.62633 0.01000 0.00763 ZnY 0.12643 0.06321 0.62633 0.01000 0.00763 AlZ 0.29899 0.26186 0.61246 0.96000 0.00545 FeZ 0.29899 0.26186 0.61246 0.04000 0.00545 SiT 0.19174 0.18983 0.00079 0.98000 0.00480 AlT 0.19174 0.18983 0.00079 0.02000 0.00480 B 0.11013 0.22027 0.45670 1.00000 0.00660 O2 0.06163 0.12325 0.48601 1.00000 0.01460 O-h3V 0.26992 0.13496 0.51180 1.00000 0.01250 FW 0.00000 0.00000 0.78480 0.76000 0.04080 O-HW 0.00000 0.00000 0.78480 0.24000 0.04080 O4 0.09295 0.18590 0.06917 1.00000 0.00910 O5 0.18634 0.09317 0.09123 1.00000 0.00924 O6 0.19797 0.18804 0.77760 1.00000 0.00828 O7 0.28469 0.28525 0.08089 1.00000 0.00796 O8 0.20979 0.27035 0.44298 1.00000 0.00962 H 0.25500 0.12760 0.38500 1.00000 0.04900