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 O-T16-92 ; _database_code_amcsd 0002242 _chemical_compound_source 'Bald Mountain, Rangeley, Oxford County, Maine' _chemical_formula_sum 'Na.348 Ca.156 K.015 Fe1.026 Mg1.359 Mn.006 Al6.516 Ti.069 V.006 Cr.009 Si6 B3 O30.94 F.06 H3.094' _cell_length_a 15.935 _cell_length_b 15.935 _cell_length_c 7.160 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1574.519 _exptl_crystal_density_diffrn 3.118 _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 0.34800 CaX 0.00000 0.00000 0.25000 0.15600 KX 0.00000 0.00000 0.25000 0.01500 Fe2Y 0.27167 0.54334 0.32500 0.26200 MgY 0.27167 0.54334 0.32500 0.21900 MnY 0.27167 0.54334 0.32500 0.00200 AlY 0.27167 0.54334 0.32500 0.40600 Fe3Y 0.27167 0.54334 0.32500 0.08000 TiY 0.27167 0.54334 0.32500 0.02300 VY 0.27167 0.54334 0.32500 0.00200 CrY 0.27167 0.54334 0.32500 0.00300 AlZ 0.29798 0.26150 0.63680 0.88300 MgZ 0.29798 0.26150 0.63680 0.11700 SiT 0.19175 0.18990 0.02660 1.00000 B 0.10980 0.21960 0.47880 1.00000 O1 0.00000 0.00000 0.80240 0.84600 O-H1 0.00000 0.00000 0.80240 0.09400 F1 0.00000 0.00000 0.80240 0.06000 O2 0.06150 0.12300 0.51180 1.00000 O-H3 0.26460 0.13230 0.53600 1.00000 O4 0.09310 0.18620 0.09680 1.00000 O5 0.18600 0.09300 0.11910 1.00000 O6 0.19650 0.18620 0.80150 1.00000 O7 0.28530 0.28550 0.10480 1.00000 O8 0.20930 0.27020 0.46590 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 0.02467 0.00868 0.00000 0.00000 CaX 0.01737 0.01737 0.02467 0.00868 0.00000 0.00000 KX 0.01737 0.01737 0.02467 0.00868 0.00000 0.00000 Fe2Y 0.00550 0.00724 0.01091 0.00362 0.00150 0.00300 MgY 0.00550 0.00724 0.01091 0.00362 0.00150 0.00300 MnY 0.00550 0.00724 0.01091 0.00362 0.00150 0.00300 AlY 0.00550 0.00724 0.01091 0.00362 0.00150 0.00300 Fe3Y 0.00550 0.00724 0.01091 0.00362 0.00150 0.00300 TiY 0.00550 0.00724 0.01091 0.00362 0.00150 0.00300 VY 0.00550 0.00724 0.01091 0.00362 0.00150 0.00300 CrY 0.00550 0.00724 0.01091 0.00362 0.00150 0.00300 AlZ 0.00589 0.00531 0.00597 0.00251 -0.00025 0.00025 MgZ 0.00589 0.00531 0.00597 0.00251 -0.00025 0.00025 SiT 0.00569 0.00627 0.00636 0.00241 -0.00025 -0.00080 B 0.01158 0.00965 0.00727 0.00482 0.00000 0.00000 O1 0.02219 0.02219 0.01818 0.01110 0.00000 0.00000 O-H1 0.02219 0.02219 0.01818 0.01110 0.00000 0.00000 F1 0.02219 0.02219 0.01818 0.01110 0.00000 0.00000 O2 0.01544 0.01061 0.01454 0.00531 0.00275 0.00050 O-H3 0.02798 0.01254 0.00909 0.01399 0.00050 0.00025 O4 0.00965 0.01930 0.00883 0.00965 0.00000 0.00000 O5 0.01544 0.00753 0.01169 0.00772 0.00150 0.00075 O6 0.01283 0.01274 0.00675 0.00724 -0.00075 -0.00025 O7 0.00801 0.00781 0.01091 0.00227 -0.00050 -0.00050 O8 0.00646 0.01090 0.01376 0.00531 -0.00075 0.00225