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#$Date: 2020-03-02 07:24:39 +0200 (Mon, 02 Mar 2020) $
#$Revision: 248581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557417.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557417
loop_
_publ_author_name
'Ma, C.'
'Tschauner, O.'
'Beckett, J.R.'
'Rossman, G.R.'
'Liu, W.'
_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
;
_journal_name_full               'American Mineralogist'
_journal_page_first              870
_journal_page_last               878
_journal_paper_doi               10.2138/am.2013.4290
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum
'Al0.16 Ca0.06 Fe0.02 Mg0.11 O3 Sc0.54 Ti0.66 V0.03 Y0.07 Zr0.13'
_chemical_name_common            Sc,Ti,Al,Zr,Mg,Ca,[])2O3
_chemical_name_mineral           kangite
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.842(1)
_cell_length_b                   9.842(1)
_cell_length_c                   9.842(1)
_cell_volume                     953.34(17)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            kangite.cif
_cod_data_source_block           kangite
_cod_original_formula_sum
'Sc0.54 Al0.16 Y0.07 V0.03 Ti0.66 Zr0.13 Mg0.11 Ca0.06 Fe0.02 O3'
_cod_database_code               1557417
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x+1/2,-y,z+1/2
4 x+1/2,y,-z+1/2
5 -x,y+1/2,-z+1/2
6 x,-y+1/2,z+1/2
7 x+1/2,-y+1/2,-z
8 -x+1/2,y+1/2,z
9 z,x,y
10 -z,-x,-y
11 z+1/2,-x+1/2,-y
12 -z+1/2,x+1/2,y
13 -z+1/2,-x,y+1/2
14 z+1/2,x,-y+1/2
15 -z,x+1/2,-y+1/2
16 z,-x+1/2,y+1/2
17 y,z,x
18 -y,-z,-x
19 -y,z+1/2,-x+1/2
20 y,-z+1/2,x+1/2
21 y+1/2,-z+1/2,-x
22 -y+1/2,z+1/2,x
23 -y+1/2,-z,x+1/2
24 y+1/2,z,-x+1/2
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,-z+1/2
27 -x,-y+1/2,z
28 x,y+1/2,-z
29 -x+1/2,y,-z
30 x+1/2,-y,z
31 x,-y,-z+1/2
32 -x,y,z+1/2
33 z+1/2,x+1/2,y+1/2
34 -z+1/2,-x+1/2,-y+1/2
35 z,-x,-y+1/2
36 -z,x,y+1/2
37 -z,-x+1/2,y
38 z,x+1/2,-y
39 -z+1/2,x,-y
40 z+1/2,-x,y
41 y+1/2,z+1/2,x+1/2
42 -y+1/2,-z+1/2,-x+1/2
43 -y+1/2,z,-x
44 y+1/2,-z,x
45 y,-z,-x+1/2
46 -y,z,x+1/2
47 -y,-z+1/2,x
48 y,z+1/2,-x
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Sc1 0.767(2) 0.250000 0.250000 0.250000 Uiso 0.012(3) Sc
Sc2 0.590(1) 0.9784(2) 0.000000 0.250000 Uiso 0.0093(3) Sc
O 1.0 0.3207(7) 0.227(5) 0.56(5) Uiso 0.16(9) O
