data_global _chemical_name_mineral 'Schorl' loop_ _publ_author_name 'Foit F F' _journal_name_full 'American Mineralogist' _journal_volume 74 _journal_year 1989 _journal_page_first 422 _journal_page_last 431 _publ_section_title ; Crystal chemistry of alkali-deficient schorl and tourmaline structural relationships ; _database_code_amcsd 0001229 _chemical_compound_source 'Jack Creek deposit, near Basin, Montana, USA' _chemical_formula_sum 'Na.55 Fe1.761 Al7.029 Mg.33 Ti.018 Si5.862 B3 O30.86 F.14 H3.38' _cell_length_a 15.963 _cell_length_b 15.963 _cell_length_c 7.148 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1577.408 _exptl_crystal_density_diffrn 3.178 _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 0.22150 0.55000 ? FeY 0.12292 0.06146 0.62970 0.58700 ? AlY 0.12292 0.06146 0.62970 0.29700 ? MgY 0.12292 0.06146 0.62970 0.11000 ? TiY 0.12292 0.06146 0.62970 0.00600 ? AlZ 0.29800 0.26134 0.60940 1.00000 ? SiT 0.19180 0.18981 0.00000 0.97700 ? AlT 0.19180 0.18981 0.00000 0.02300 ? B 0.11010 0.22020 0.45350 1.00000 ? O1 0.00000 0.00000 0.77710 0.48000 ? O-H1 0.00000 0.00000 0.77710 0.38000 ? F1 0.00000 0.00000 0.77710 0.14000 ? O2 0.06166 0.12332 0.48710 1.00000 ? O3 0.26660 0.13330 0.50830 1.00000 ? O4 0.09380 0.18760 0.06940 1.00000 ? O5 0.18770 0.09385 0.09220 1.00000 ? O6 0.19710 0.18670 0.77540 1.00000 ? O7 0.28540 0.28601 0.07830 1.00000 ? O8 0.20990 0.27060 0.43970 1.00000 ? H3 0.26800 0.13400 0.39800 1.00000 0.04700 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 0.02680 0.02680 0.02070 0.01340 0.00000 0.00000 FeY 0.00730 0.00440 0.01250 0.00365 -0.00390 -0.00195 AlY 0.02400 0.02370 0.00830 0.01200 0.00360 0.00180 MgY 0.02400 0.02370 0.00830 0.01200 0.00360 0.00180 TiY 0.02400 0.02370 0.00830 0.01200 0.00360 0.00180 AlZ 0.00490 0.00560 0.00470 0.00260 -0.00020 0.00070 SiT 0.00550 0.00560 0.00600 0.00260 -0.00020 -0.00060 AlT 0.00550 0.00560 0.00600 0.00260 -0.00020 -0.00060 B 0.00720 0.00930 0.00850 0.00465 0.00000 0.00000 O1 0.03390 0.03390 0.01070 0.01695 0.00000 0.00000 O-H1 0.03390 0.03390 0.01070 0.01695 0.00000 0.00000 F1 0.03390 0.03390 0.01070 0.01695 0.00000 0.00000 O2 0.02170 0.00860 0.01010 0.00430 0.00035 0.00070 O3 0.02220 0.11990 0.00740 0.01110 0.00070 0.00035 O4 0.00810 0.01590 0.01040 0.00795 -0.00030 -0.00060 O5 0.01530 0.00870 0.01050 0.00765 0.00100 0.00050 O6 0.01060 0.01050 0.00530 0.00490 -0.00020 -0.00060 O7 0.00790 0.00720 0.00810 0.00220 0.00030 -0.00110 O8 0.00680 0.01160 0.01070 0.00480 0.00080 0.00200