data_global _chemical_name_mineral 'Kornerupine' loop_ _publ_author_name 'Moore P B' 'Sen Gupta P K' 'Schlemper E O' _journal_name_full 'American Mineralogist' _journal_volume 74 _journal_year 1989 _journal_page_first 642 _journal_page_last 655 _publ_section_title ; Kornerupine: Chemical crystallography, comparative crystallography, and its cation relation to olivine and to Ni2In intermetallic ; _database_code_amcsd 0001247 _chemical_formula_sum 'Mg3.374 Al6.088 Fe.38 Si4.104 B.428 O22 H' _cell_length_a 16.041 _cell_length_b 13.746 _cell_length_c 6.715 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1480.655 _exptl_crystal_density_diffrn 3.321 _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 MgX 0.00000 0.00000 0.00000 0.37400 Mg1 0.12176 0.14031 0.25000 1.00000 Mg2 0.50000 0.14563 0.25000 1.00000 Al3 0.21536 0.00000 0.00000 1.00000 Al4 0.31366 0.14182 0.25000 0.81000 Fe4 0.31366 0.14182 0.25000 0.19000 Al5 0.40756 0.00000 0.00000 1.00000 Si1 0.40202 0.35299 0.25000 1.00000 Si2 0.17842 0.33375 0.25000 0.76600 Al2 0.17842 0.33375 0.25000 0.23400 Si3 0.00000 0.34253 0.25000 0.57200 B3 0.00000 0.34253 0.25000 0.42800 O1 0.22400 0.04480 0.25000 1.00000 O2 0.40367 0.04600 0.25000 1.00000 O3 0.40283 0.23550 0.25000 1.00000 O4 0.13818 0.09959 -0.05150 1.00000 O5 0.23380 0.23580 0.25000 1.00000 O6 0.31671 0.09479 -0.04710 1.00000 O7 0.08240 0.28210 0.25000 1.00000 O8 0.50000 0.08850 -0.05410 1.00000 O9 0.00000 0.11280 -0.25000 1.00000 O-H10 0.00000 0.08820 0.25000 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 MgX 0.06410 0.01620 0.01380 0.00000 0.00000 -0.00020 Mg1 0.01190 0.00860 0.00660 0.00220 0.00000 0.00000 Mg2 0.00390 0.00450 0.01100 0.00000 0.00000 0.00000 Al3 0.00700 0.00610 0.00250 0.00000 0.00000 -0.00070 Al4 0.00760 0.00770 0.00940 -0.00030 0.00000 0.00000 Fe4 0.00760 0.00770 0.00940 -0.00030 0.00000 0.00000 Al5 0.00590 0.00560 0.00340 0.00000 0.00000 -0.00060 Si1 0.00420 0.00520 0.00400 0.00100 0.00000 0.00000 Si2 0.01600 0.00560 0.00350 -0.00160 0.00000 0.00000 Al2 0.01600 0.00560 0.00350 -0.00160 0.00000 0.00000 Si3 0.00360 0.00670 0.00320 0.00000 0.00000 0.00000 B3 0.00360 0.00670 0.00320 0.00000 0.00000 0.00000 O1 0.00830 0.00690 0.00330 0.00030 0.00000 0.00000 O2 0.00720 0.00620 0.00350 -0.00080 0.00000 0.00000 O3 0.00890 0.00610 0.01110 0.00170 0.00000 0.00000 O4 0.01060 0.00970 0.00420 0.00410 -0.00150 0.00050 O5 0.02190 0.01350 0.01030 -0.00010 0.00000 0.00000 O6 0.00720 0.00840 0.00720 0.00070 -0.00040 0.00000 O7 0.01460 0.01580 0.00850 -0.00860 0.00000 0.00000 O8 0.00530 0.00580 0.00960 0.00000 0.00000 0.00060 O9 0.00480 0.01280 0.02260 0.00000 0.00000 0.00000 O-H10 0.00830 0.01310 0.01770 0.00000 0.00000 0.00000