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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/9/00/63/9006320.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_9006320
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 MP18
;
_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
'metasedimentary rocks of the Ivrea-Verbano Zone, Italy'
_chemical_formula_sum            'Al2 Ca0.51 Fe1.431 Mg1.02 Mn0.039 O12 Si3'
_chemical_name_mineral           Almandine
_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                   11.565
_cell_length_b                   11.565
_cell_length_c                   11.565
_cell_formula_units_Z            8
_cell_volume                     1546.810
_database_code_amcsd             0007902
_exptl_crystal_density_diffrn    3.929
_cod_original_formula_sum        '(Ca.51 Fe1.431 Mn.039 Mg1.02) Al2 Si3 O12'
_cod_database_code               9006320
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
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3/4+y,3/4+x,3/4+z
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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
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1/2-y,-z,1/2+x
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-y,+z,1/2+x
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+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
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3/4-z,3/4+y,1/4-x
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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 0.17000 0.00887
Fe2+X 0.12500 0.00000 0.25000 0.47700 0.00887
Mn2+X 0.12500 0.00000 0.25000 0.01300 0.00887
MgX 0.12500 0.00000 0.25000 0.34000 0.00887
AlY 0.00000 0.00000 0.00000 1.00000 0.00557
SiZ 0.37500 0.00000 0.25000 1.00000 0.00481
O 0.03430 0.04840 0.65290 1.00000 0.00722
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007902
