data_global _chemical_name_mineral 'Oxy-schorl' loop_ _publ_author_name 'Bloodaxe E S' 'Hughes J M' 'Dyar M D' 'Grew E S' 'Guidotti C V' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 922 _journal_page_last 928 _publ_section_title ; Linking structure and chemistry in the schorl-dravite series Sample Ru-T17-92 ; _database_code_amcsd 0002244 _chemical_compound_source 'Noisy Brook gneiss, Roxbury, Oxford County, Maine, USA' _chemical_formula_sum 'Na.533 Ca.017 K.04 Al6.606 Fe1.044 Ti.084 V.015 Mg1.242 Si6 B3 O30.894 F.106 H3.041' _cell_length_a 15.935 _cell_length_b 15.935 _cell_length_c 7.164 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1575.398 _exptl_crystal_density_diffrn 3.119 _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 NaX 0.00000 0.00000 0.25000 0.53300 CaX 0.00000 0.00000 0.25000 0.01700 KX 0.00000 0.00000 0.25000 0.04000 AlY 0.27150 0.54300 0.31760 0.41800 Fe3Y 0.27150 0.54300 0.31760 0.12000 TiY 0.27150 0.54300 0.31760 0.02800 VY 0.27150 0.54300 0.31760 0.00500 Fe2Y 0.27150 0.54300 0.31760 0.22800 MgY 0.27150 0.54300 0.31760 0.19800 AlZ 0.29790 0.26149 0.63010 0.89200 MgZ 0.29790 0.26149 0.63010 0.10800 SiT 0.19178 0.18978 0.01980 1.00000 B 0.11030 0.22060 0.47330 1.00000 O1 0.00000 0.00000 0.79490 0.85300 O-H1 0.00000 0.00000 0.79490 0.04100 F1 0.00000 0.00000 0.79490 0.10600 O2 0.06150 0.12300 0.50780 1.00000 O-H3 0.26450 0.13225 0.52810 1.00000 O4 0.09310 0.18620 0.08910 1.00000 O5 0.18650 0.09325 0.11200 1.00000 O6 0.19610 0.18570 0.79510 1.00000 O7 0.28490 0.28540 0.09780 1.00000 O8 0.20970 0.27010 0.45970 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 NaX 0.01737 0.01737 0.01820 0.00868 0.00000 0.00000 CaX 0.01737 0.01737 0.01820 0.00868 0.00000 0.00000 KX 0.01737 0.01737 0.01820 0.00868 0.00000 0.00000 AlY 0.00772 0.00994 0.01456 0.00497 0.00145 0.00290 Fe3Y 0.00772 0.00994 0.01456 0.00497 0.00145 0.00290 TiY 0.00772 0.00994 0.01456 0.00497 0.00145 0.00290 VY 0.00772 0.00994 0.01456 0.00497 0.00145 0.00290 Fe2Y 0.00772 0.00994 0.01456 0.00497 0.00145 0.00290 MgY 0.00772 0.00994 0.01456 0.00497 0.00145 0.00290 AlZ 0.00540 0.00444 0.00520 0.00236 -0.00050 -0.00025 MgZ 0.00540 0.00444 0.00520 0.00236 -0.00050 -0.00025 SiT 0.00540 0.00521 0.00572 0.00241 -0.00025 -0.00050 B 0.01061 0.00868 0.00416 0.00434 0.00075 0.00150 O1 0.02412 0.02412 0.01300 0.01206 0.00000 0.00000 O-H1 0.02412 0.02412 0.01300 0.01206 0.00000 0.00000 F1 0.02412 0.02412 0.01300 0.01206 0.00000 0.00000 O2 0.01737 0.00675 0.01144 0.00338 -0.00025 -0.00050 O-H3 0.02508 0.01158 0.00884 0.01254 -0.00075 -0.00038 O4 0.00868 0.01447 0.01170 0.00724 -0.00050 -0.00100 O5 0.01351 0.00675 0.01248 0.00675 0.00150 0.00075 O6 0.01331 0.01447 0.00676 0.00917 -0.00125 -0.00250 O7 0.00753 0.00772 0.01040 0.00193 -0.00125 -0.00275 O8 0.00724 0.01052 0.01482 0.00531 0.00075 0.00301