data_global _chemical_name_mineral 'Kornerupine' loop_ _publ_author_name 'Klaska R' 'Grew E S' _journal_name_full 'American Mineralogist' _journal_volume 76 _journal_year 1991 _journal_page_first 1824 _journal_page_last 1835 _publ_section_title ; The crystal structure of B-free kornerupine: Conditions favoring the incorporation of variable amounts of B through B = Si substitution in kornerupine Note: Sample is from the Sinyoni Claims in the Limpopo Belt near Beit Bridge, Zimbabwe ; _database_code_amcsd 0001414 _chemical_formula_sum 'Fe.332 Mg3.158 Al7.08 Si3.56 H.6 O21.75 F.25' _cell_length_a 16.117 _cell_length_b 13.728 _cell_length_c 6.749 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1493.245 _exptl_crystal_density_diffrn 3.290 _symmetry_space_group_name_H-M 'C m c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,-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 FeX 0.00000 0.00000 0.00000 0.13200 ? MgX 0.00000 0.00000 0.00000 0.16000 ? Mg1 0.12230 0.13640 0.25000 0.81900 ? Fe1 0.12230 0.13640 0.25000 0.10000 ? Mg2 0.50000 0.14470 0.25000 1.00000 ? Al3 0.21610 0.00000 0.00000 1.00000 ? Al4 0.31450 0.14010 0.25000 0.82000 ? Mg4 0.31450 0.14010 0.25000 0.18000 ? Al5 0.40590 0.00000 0.00000 1.00000 ? Si1 0.40160 0.35190 0.25000 1.00000 ? Si2 0.18250 0.33170 0.25000 0.44000 ? Al2 0.18250 0.33170 0.25000 0.56000 ? Si3 0.00000 0.34040 0.25000 0.68000 ? Al3 0.00000 0.34040 0.25000 0.32000 ? H 0.50000 0.55000 0.14100 0.30000 0.02400 O1 0.22580 0.04460 0.25000 1.00000 ? O2 0.40220 0.04590 0.25000 1.00000 ? O3 0.40190 0.23350 0.25000 1.00000 ? O4 0.13900 0.09980 -0.05290 1.00000 ? O5 0.23860 0.23370 0.25000 1.00000 ? O6 0.31610 0.09590 -0.04370 1.00000 ? O7 0.08640 0.27640 0.25000 1.00000 ? O8 0.50000 0.08830 -0.04790 1.00000 ? O9 0.00000 0.11590 0.75000 1.00000 ? O10 0.00000 0.08740 0.25000 0.75000 ? F10 0.00000 0.08740 0.25000 0.25000 ? 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 FeX 0.03680 0.01300 0.01320 0.00000 0.00000 -0.00120 MgX 0.03680 0.01300 0.01320 0.00000 0.00000 -0.00120 Mg1 0.02030 0.01770 0.01370 0.00820 0.00000 0.00000 Fe1 0.02030 0.01770 0.01370 0.00820 0.00000 0.00000 Mg2 0.00900 0.01110 0.01160 0.00000 0.00000 0.00000 Al3 0.01190 0.01260 0.00960 0.00000 0.00000 -0.00070 Al4 0.00750 0.00880 0.01270 0.00050 0.00000 0.00000 Mg4 0.00750 0.00880 0.01270 0.00050 0.00000 0.00000 Al5 0.01130 0.01210 0.00970 0.00000 0.00000 -0.00060 Si1 0.00930 0.01090 0.01090 0.00070 0.00000 0.00000 Si2 0.01040 0.01150 0.01010 0.00040 0.00000 0.00000 Al2 0.01040 0.01150 0.01010 0.00040 0.00000 0.00000 Si3 0.01000 0.01140 0.01110 0.00000 0.00000 0.00000 Al3 0.01000 0.01140 0.01110 0.00000 0.00000 0.00000 O1 0.01120 0.01280 0.01000 0.00050 0.00000 0.00000 O2 0.01230 0.01130 0.01050 -0.00020 0.00000 0.00000 O3 0.01280 0.01140 0.01670 0.00070 0.00000 0.00000 O4 0.01530 0.01440 0.01240 0.00310 -0.00140 -0.00030 O5 0.01690 0.02120 0.01730 0.00540 0.00000 0.00000 O6 0.01220 0.01520 0.01430 0.00080 -0.00060 -0.00150 O7 0.01380 0.01190 0.01600 -0.00170 0.00000 0.00000 O8 0.01200 0.01180 0.01300 0.00000 0.00000 -0.00030 O9 0.00990 0.01350 0.02730 0.00000 0.00000 0.00000 O10 0.01580 0.01790 0.02320 0.00000 0.00000 0.00000 F10 0.01580 0.01790 0.02320 0.00000 0.00000 0.00000