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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9014158
loop_
_publ_author_name
'Righter, K.'
'Sutton, S.'
'Danielson, L.'
'Pando, K.'
'Schmidt, G.'
'Yang, H.'
'Berthet, S.'
'Newville, M.'
'Choi, Y.'
'Downs, R. T.'
'Malavergne, V.'
_publ_section_title
;
 The effect of fO2 on the partitioning and valence of V and Cr in garnet/melt
 pairs and the relation to terrestrial mantle V and Cr content
 Note: R060477
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1278
_journal_page_last               1290
_journal_paper_doi               10.2138/am.2011.3690
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source
'Saranovskiy mine, Sarany, Ural Mountains, Russia'
_chemical_formula_sum            'Al0.82 Ca3 Cr1.15 O12 Si3 Ti0.03'
_chemical_name_mineral           Uvarovite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.9204
_cell_length_b                   11.9204
_cell_length_c                   11.9204
_cell_volume                     1693.840
_database_code_amcsd             0018455
_exptl_crystal_density_diffrn    3.763
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum        'Ca3 (Cr1.15 Al.82 Ti.03) Si3 O12'
_cod_database_code               9014158
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
z,1/2-x,1/2+y
1/2+z,-x,+y
-y,1/2+z,1/2-x
1/2-y,+z,-x
x,1/2-y,1/2+z
1/2+x,-y,+z
-z,1/2+x,1/2-y
1/2-z,+x,-y
y,1/2-z,1/2+x
1/2+y,-z,+x
-x,1/2+y,1/2-z
1/2-x,+y,-z
3/4+x,1/4-z,3/4-y
1/4+x,3/4-z,1/4-y
3/4-z,1/4+y,3/4+x
1/4-z,3/4+y,1/4+x
3/4+y,1/4-x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4+z,3/4+y
1/4-x,3/4+z,1/4+y
3/4+z,1/4-y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-y,1/4+x,3/4+z
1/4-y,3/4+x,1/4+z
1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
1/4-z,1/4-y,1/4-x
3/4-z,3/4-y,3/4-x
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-x,1/4-z,1/4-y
3/4-x,3/4-z,3/4-y
1/4+z,1/4+y,1/4+x
3/4+z,3/4+y,3/4+x
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/2+z,x,1/2-y
+z,1/2+x,-y
1/2-y,-z,1/2+x
-y,1/2-z,+x
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-z,-x,1/2+y
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1/2+y,z,1/2-x
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1/2-x,-y,1/2+z
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1/2-z,1/2+x,y
-z,+x,1/2+y
1/2+y,1/2-z,-x
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1/2-x,1/2+y,z
-x,+y,1/2+z
1/2+z,1/2-x,-y
+z,-x,1/2-y
1/2-y,1/2+z,x
-y,+z,1/2+x
1/2+x,1/2-y,-z
+x,-y,1/2-z
3/4-x,3/4+z,1/4-y
1/4-x,1/4+z,3/4-y
3/4+z,3/4-y,1/4+x
1/4+z,1/4-y,3/4+x
3/4-y,3/4+x,1/4-z
1/4-y,1/4+x,3/4-z
3/4+x,3/4-z,1/4+y
1/4+x,1/4-z,3/4+y
3/4-z,3/4+y,1/4-x
1/4-z,1/4+y,3/4-x
3/4+y,3/4-x,1/4+z
1/4+y,1/4-x,3/4+z
1/4-x,3/4-z,3/4+y
3/4-x,1/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,1/4-x
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,1/4-y,1/4+x
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
-z,-x,-y
1/2-z,1/2-x,1/2-y
y,z,x
1/2+y,1/2+z,1/2+x
-x,-y,-z
1/2-x,1/2-y,1/2-z
z,x,y
1/2+z,1/2+x,1/2+y
-y,-z,-x
1/2-y,1/2-z,1/2-x
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
Ca 0.00140 0.00320 0.00320 0.00000 0.00000 0.00070
Cr 0.00670 0.00670 0.00670 0.00010 0.00010 0.00010
Al 0.00670 0.00670 0.00670 0.00010 0.00010 0.00010
Ti 0.00670 0.00670 0.00670 0.00010 0.00010 0.00010
Si 0.00360 0.00310 0.00310 0.00000 0.00000 0.00000
O 0.00970 0.00790 0.01040 0.00050 -0.00040 0.00030
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
Ca 0.12500 0.00000 0.25000 1.00000 0.00260
Cr 0.00000 0.00000 0.00000 0.57500 0.00670
Al 0.00000 0.00000 0.00000 0.41000 0.00670
Ti 0.00000 0.00000 0.00000 0.01500 0.00670
Si 0.37500 0.00000 0.25000 1.00000 0.00320
O 0.03880 0.04660 0.65260 1.00000 ?