data_global _chemical_name_mineral 'Oxy-schorl' loop_ _publ_author_name 'Ertl A' 'Marschall H' 'Geister G' 'Henry D' 'Schertl H P' 'Ntaflos T' 'Luvizotto G' 'Nasdala L' 'Tillmanns E' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 1 _journal_page_last 10 _publ_section_title ; Metamorphic ultrahigh-pressure tourmaline: structure, chemistry, and correlations to P-T conditions ; _database_code_amcsd 0004995 _chemical_compound_source 'Saxonian Erzegebirge, Germany' _chemical_formula_sum 'Na.86 Ca.02 K.02 Al6.741 Fe1.23 Ti.111 Mg.978 Zn.009 Si5.94 B3 O30.9 F.1 H3.09' _cell_length_a 15.929 _cell_length_b 15.929 _cell_length_c 7.183 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1578.387 _exptl_crystal_density_diffrn 3.157 _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 0.22500 0.86000 0.02190 CaX 0.00000 0.00000 0.22500 0.02000 0.02190 KX 0.00000 0.00000 0.22500 0.02000 0.02190 AlY 0.12241 0.06121 0.63418 0.54300 0.00765 FeY 0.12241 0.06121 0.63418 0.41000 0.00765 TiY 0.12241 0.06121 0.63418 0.03700 0.00765 MgY 0.12241 0.06121 0.63418 0.01000 0.00765 ZnY 0.12241 0.06121 0.63418 0.00300 0.00765 AlZ 0.29781 0.26128 0.60853 0.84200 0.00541 MgZ 0.29781 0.26128 0.60853 0.15800 0.00541 SiT 0.19157 0.18968 -0.00115 0.99000 0.00525 AlT 0.19157 0.18968 -0.00115 0.01000 0.00525 B 0.10999 0.21998 0.45260 1.00000 0.00680 O1 0.00000 0.00000 0.77080 0.81000 0.02240 O-H1 0.00000 0.00000 0.77080 0.09000 0.02240 F1 0.00000 0.00000 0.77080 0.10000 0.02240 O2 0.06101 0.12202 0.48628 1.00000 0.01300 O3 0.26269 0.13135 0.50873 1.00000 0.01580 H3 0.25200 0.12600 0.39700 1.00000 0.04200 O4 0.09338 0.18676 0.07027 1.00000 0.01067 O5 0.18558 0.09279 0.09176 1.00000 0.01051 O6 0.19525 0.18501 0.77532 1.00000 0.00927 O7 0.28521 0.28528 0.07611 1.00000 0.00885 O8 0.20931 0.27011 0.43816 1.00000 0.01020