#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$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_paper_doi               10.2138/am.2010.3507
_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
_cod_original_cell_volume        1998.710
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum
'Ca3 Zr1.356 U.212 Nb.038 Sn.192 Ti.426 Hf.016 Sc.018 Si.51 Al.474 Fe1.746 O12'
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
CaX 0.12500 0.00000 0.25000 1.00000 0.01700 Ca 0
ZrY 0.00000 0.00000 0.00000 0.67800 0.01270 Zr 0
UY 0.00000 0.00000 0.00000 0.10600 0.01270 U 0
NbY 0.00000 0.00000 0.00000 0.01900 0.01270 Nb 0
SnY 0.00000 0.00000 0.00000 0.09600 0.01270 Sn 0
TiY 0.00000 0.00000 0.00000 0.07800 0.01270 Ti 0
HfY 0.00000 0.00000 0.00000 0.00800 0.01270 Hf 0
ScY 0.00000 0.00000 0.00000 0.00900 0.01270 Sc 0
SiZ 0.37500 0.00000 0.25000 0.17000 0.01420 Si 0
AlZ 0.37500 0.00000 0.25000 0.15800 0.01420 Al 0
FeZ 0.37500 0.00000 0.25000 0.58200 0.01420 Fe 0
TiZ 0.37500 0.00000 0.25000 0.09000 0.01420 Ti 0
O 0.03320 0.05080 0.65280 1.00000 0.02600 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:20:08+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016810
_cell_formula_units_Z 8
