data_global _chemical_name_mineral 'Kangite' loop_ _publ_author_name 'Ma C' 'Tschauner O' 'Beckett J R' 'Rossman G R' 'Liu W' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 870 _journal_page_last 878 _publ_section_title ; Kangite, (Sc,Ti,Al,Zr,Mg,Ca,[_])2O3, a new ultra-refractory scandia mineral from the Allende meteorite: Synchrotron micro-Laue diffraction and electron backscatter diffraction Note: x-coordinate of Sc2, and coordinates of O atoms are changed by personal email with authors May 2013 ; _database_code_amcsd 0019830 _chemical_compound_source 'Allende meteorite' _chemical_formula_sum 'Sc.54 Al.16 Y.07 V.03 Gd.01 Dy.01 Er.01 Ti.66 Zr.13 Mg.11 Ca.06 Fe.02 O3' _cell_length_a 9.842 _cell_length_b 9.842 _cell_length_c 9.842 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 953.345 _exptl_crystal_density_diffrn 3.870 _symmetry_space_group_name_H-M 'I a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2+z,x,1/2-y' '+z,1/2+x,-y' '1/2+z,-x,y' '+z,1/2-x,1/2+y' '-z,x,1/2+y' '1/2-z,1/2+x,+y' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' '1/2+y,1/2-z,-x' '+y,-z,1/2-x' '-y,1/2-z,x' '1/2-y,-z,1/2+x' '1/2-y,z,-x' '-y,1/2+z,1/2-x' 'y,z,x' '1/2+y,1/2+z,1/2+x' 'x,1/2-y,1/2+z' '1/2+x,-y,+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,1/2+y,-z' '1/2+x,+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' '1/2-z,-x,1/2+y' '-z,1/2-x,+y' '1/2-z,x,-y' '-z,1/2+x,1/2-y' 'z,-x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2+z,1/2+x,1/2+y' '1/2-y,1/2+z,x' '-y,+z,1/2+x' 'y,1/2+z,-x' '1/2+y,+z,1/2-x' '1/2+y,-z,x' '+y,1/2-z,1/2+x' '-y,-z,-x' '1/2-y,1/2-z,1/2-x' '-x,1/2+y,1/2-z' '1/2-x,+y,-z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,1/2-y,z' '1/2-x,-y,1/2+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 Sc1 0.25000 0.25000 0.25000 0.27000 0.01200 Al1 0.25000 0.25000 0.25000 0.08000 0.01200 Y1 0.25000 0.25000 0.25000 0.03500 0.01200 V1 0.25000 0.25000 0.25000 0.01500 0.01200 Gd1 0.25000 0.25000 0.25000 0.00500 0.01200 Dy1 0.25000 0.25000 0.25000 0.00500 0.01200 Er1 0.25000 0.25000 0.25000 0.00500 0.01200 Ti1 0.25000 0.25000 0.25000 0.33000 0.01200 Zr1 0.25000 0.25000 0.25000 0.06500 0.01200 Mg1 0.25000 0.25000 0.25000 0.05500 0.01200 Ca1 0.25000 0.25000 0.25000 0.03000 0.01200 Fe1 0.25000 0.25000 0.25000 0.01000 0.01200 Sc2 0.97640 0.00000 0.25000 0.27000 0.00930 Al2 0.97640 0.00000 0.25000 0.08000 0.00930 Y2 0.97640 0.00000 0.25000 0.03500 0.00930 V2 0.97640 0.00000 0.25000 0.01500 0.00930 Gd2 0.97640 0.00000 0.25000 0.00500 0.00930 Dy2 0.97640 0.00000 0.25000 0.00500 0.00930 Er2 0.97640 0.00000 0.25000 0.00500 0.00930 Ti2 0.97640 0.00000 0.25000 0.33000 0.00930 Zr2 0.97640 0.00000 0.25000 0.06500 0.00930 Mg2 0.97640 0.00000 0.25000 0.05500 0.00930 Ca2 0.97640 0.00000 0.25000 0.03000 0.00930 Fe2 0.97640 0.00000 0.25000 0.01000 0.00930 O 0.34400 0.11800 0.10400 1.00000 0.16000