data_global _chemical_name_mineral 'Schorl' loop_ _publ_author_name 'Fortier S' 'Donnay G' _journal_name_full 'The Canadian Mineralogist' _journal_volume 13 _journal_year 1975 _journal_page_first 173 _journal_page_last 177 _publ_section_title ; Schorl refinement showing composition dependence of the tourmaline structure ; _database_code_amcsd 0005111 _chemical_compound_source 'Andreasberg, Harz, Lower Saxony, Germany' _chemical_formula_sum 'Na.88 Ca.17 K.01 Fe2.43 Al6.09 Mg.12 Ti.06 Li.06 Mn.03 Si6 B3 (O31 H4)' _cell_length_a 15.992 _cell_length_b 15.992 _cell_length_c 7.190 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1592.447 _exptl_crystal_density_diffrn 3.242 _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 0.22353 0.88000 CaX 0.00000 0.00000 0.22353 0.11000 KX 0.00000 0.00000 0.22353 0.01000 FeY 0.12566 0.06283 0.62792 0.69000 AlY 0.12566 0.06283 0.62792 0.15000 MgY 0.12566 0.06283 0.62792 0.04000 CaY 0.12566 0.06283 0.62792 0.02000 TiY 0.12566 0.06283 0.62792 0.02000 LiY 0.12566 0.06283 0.62792 0.02000 MnY 0.12566 0.06283 0.62792 0.01000 AlZ 0.29883 0.26171 0.61158 0.94000 FeZ 0.29883 0.26171 0.61158 0.06000 SiT 0.19177 0.18986 0.00000 1.00000 B 0.11029 0.22058 0.45461 1.00000 O-H1 0.00000 0.00000 0.78366 1.00000 O2 0.06154 0.12308 0.48301 1.00000 O-H3 0.27060 0.13530 0.51146 1.00000 O4 0.09278 0.18556 0.06907 1.00000 O5 0.18566 0.09283 0.09037 1.00000 O6 0.19772 0.18787 0.77785 1.00000 O7 0.28462 0.28518 0.07966 1.00000 O8 0.20985 0.27048 0.44247 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 0.02260 0.02260 0.02750 0.01130 0.00000 0.00000 CaX 0.02260 0.02260 0.02750 0.01130 0.00000 0.00000 KX 0.02260 0.02260 0.02750 0.01130 0.00000 0.00000 FeY 0.00460 0.00460 0.01070 0.00110 0.00160 -0.00160 AlY 0.00460 0.00460 0.01070 0.00110 0.00160 -0.00160 MgY 0.00460 0.00460 0.01070 0.00110 0.00160 -0.00160 CaY 0.00460 0.00460 0.01070 0.00110 0.00160 -0.00160 TiY 0.00460 0.00460 0.01070 0.00110 0.00160 -0.00160 LiY 0.00460 0.00460 0.01070 0.00110 0.00160 -0.00160 MnY 0.00460 0.00460 0.01070 0.00110 0.00160 -0.00160 AlZ 0.00340 0.00380 0.00440 0.00160 0.00010 0.00070 FeZ 0.00340 0.00380 0.00440 0.00160 0.00010 0.00070 SiT 0.00340 0.00310 0.00520 0.00160 -0.00020 -0.00050 B 0.00430 0.00430 0.00810 0.00210 0.00070 0.00070 O-H1 0.05140 0.05140 0.00870 0.02570 0.00000 0.00000 O2 0.01650 0.01650 0.01280 0.01470 0.00060 -0.00060 O-H3 0.01040 0.01040 0.00670 0.00190 -0.00090 0.00090 O4 0.00540 0.00540 0.00860 -0.00070 -0.00060 0.00060 O5 0.00580 0.00580 0.00860 -0.00020 -0.00050 0.00050 O6 0.00800 0.00830 0.00490 0.00410 0.00020 -0.00070 O7 0.00540 0.00450 0.00770 0.00100 -0.00110 -0.00110 O8 0.00420 0.00940 0.01120 0.00350 0.00120 0.00270