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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/63/9006323.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_9006323
loop_
_publ_author_name
'Quartieri, S.'
'Chaboy, J.'
'Merli, M.'
'Oberti, R.'
'Ungaretti, L.'
_publ_section_title
;
 Local structural environment of calcium in garnets:
 A combined structure-refinement and XANES investigation
 Note: sample VOL
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              159
_journal_page_last               169
_journal_volume                  22
_journal_year                    1995
_chemical_compound_source        'Voltri, Liguria, Italy'
_chemical_formula_sum
'Al1.87 Ca2.139 Fe0.849 Mg0.09 Mn0.039 O12 Si3 Ti0.01'
_chemical_name_mineral           Grossular
_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                   11.787
_cell_length_b                   11.787
_cell_length_c                   11.787
_cell_formula_units_Z            8
_cell_volume                     1637.608
_database_code_amcsd             0007905
_exptl_crystal_density_diffrn    3.769
_cod_original_formula_sum
'Ca2.139 Fe.849 Mn.039 Mg.09 Al1.87 Ti.01 Si3 O12'
_cod_database_code               9006323
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
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1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
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3/4+z,3/4+y,3/4+x
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3/4-y,3/4-x,3/4-z
1/2+z,x,1/2-y
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-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
CaX 0.12500 0.00000 0.25000 0.71300 0.00760
Fe2+X 0.12500 0.00000 0.25000 0.24300 0.00760
Mn2+X 0.12500 0.00000 0.25000 0.01300 0.00760
MgX 0.12500 0.00000 0.25000 0.03000 0.00760
AlY 0.00000 0.00000 0.00000 0.93500 0.00570
Fe3+Y 0.00000 0.00000 0.00000 0.06000 0.00570
TiY 0.00000 0.00000 0.00000 0.00500 0.00570
SiZ 0.37500 0.00000 0.25000 1.00000 0.00431
O 0.03720 0.04620 0.65210 1.00000 0.00659
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007905
