#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015443.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_9015443
loop_
_publ_author_name
'Galuskina, I. O.'
'Galuskin, E. V.'
'Armbruster, T.'
'Lazic, B.'
'Kusz, J.'
'Dzierzanowski, P.'
'Gazeev, V. M.'
'Pertsev, N. N.'
'Prusik, K.'
'Zadov, A. E.'
'Winiarski, A.'
'Wrzalik, R.'
'Gurbanov, A. G.'
_publ_section_title
;
 Elbrusite-(Zr) - A new uranian garnet from the Upper Chegem caldera,
 Kabardino-Balkaria, Northern Caucasus, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1172
_journal_page_last               1181
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Upper Chegem caldera, Kabardino-Balkaria, Northern Caucasus, Russia'
_chemical_formula_sum
'Al0.474 Ca3 Fe1.746 Hf0.016 Nb0.038 O12 Sc0.018 Si0.51 Sn0.192 Ti0.426 U0.212 Zr1.356'
_chemical_name_mineral           Kimseyite
_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                   12.5965
_cell_length_b                   12.5965
_cell_length_c                   12.5965
_cell_volume                     1998.709
_database_code_amcsd             0016810
_exptl_crystal_density_diffrn    4.396
_[local]_cod_cif_authors_sg_H-M  'I a 3 d'
_[local]_cod_chemical_formula_sum_orig
'Ca3 Zr1.356 U.212 Nb.038 Sn.192 Ti.426 Hf.016 Sc.018 Si.51 Al.474 Fe1.746 O12'
_cod_original_cell_volume        1998.710
_cod_database_code               9015443
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
-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,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
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
CaX 0.01250 0.01920 0.01920 0.00000 0.00000 0.00420
ZrY 0.01270 0.01270 0.01270 0.00030 0.00030 0.00030
UY 0.01270 0.01270 0.01270 0.00030 0.00030 0.00030
NbY 0.01270 0.01270 0.01270 0.00030 0.00030 0.00030
SnY 0.01270 0.01270 0.01270 0.00030 0.00030 0.00030
TiY 0.01270 0.01270 0.01270 0.00030 0.00030 0.00030
HfY 0.01270 0.01270 0.01270 0.00030 0.00030 0.00030
ScY 0.01270 0.01270 0.01270 0.00030 0.00030 0.00030
SiZ 0.01060 0.01600 0.01600 0.00000 0.00000 0.00000
AlZ 0.01060 0.01600 0.01600 0.00000 0.00000 0.00000
FeZ 0.01060 0.01600 0.01600 0.00000 0.00000 0.00000
TiZ 0.01060 0.01600 0.01600 0.00000 0.00000 0.00000
O 0.02600 0.02600 0.02600 -0.00380 0.00060 -0.00390
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
CaX 0.12500 0.00000 0.25000 1.00000 0.01700
ZrY 0.00000 0.00000 0.00000 0.67800 0.01270
UY 0.00000 0.00000 0.00000 0.10600 0.01270
NbY 0.00000 0.00000 0.00000 0.01900 0.01270
SnY 0.00000 0.00000 0.00000 0.09600 0.01270
TiY 0.00000 0.00000 0.00000 0.07800 0.01270
HfY 0.00000 0.00000 0.00000 0.00800 0.01270
ScY 0.00000 0.00000 0.00000 0.00900 0.01270
SiZ 0.37500 0.00000 0.25000 0.17000 0.01420
AlZ 0.37500 0.00000 0.25000 0.15800 0.01420
FeZ 0.37500 0.00000 0.25000 0.58200 0.01420
TiZ 0.37500 0.00000 0.25000 0.09000 0.01420
O 0.03320 0.05080 0.65280 1.00000 0.02600
_journal_paper_doi 10.2138/am.2010.3507