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