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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001229.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_9001229
loop_
_publ_author_name
'Lager, G. A.'
'Armbruster, T.'
'Rotella, F. J.'
'Rossman, G. R.'
_publ_section_title
;
 OH substitution in garnets: X-ray and neutron diffraction, infrared, and
 geometric-modeling studies
 sample SB-2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              840
_journal_page_last               851
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Al0.496 Ca3 Fe1.504 O12 Si2.745'
_chemical_name_mineral           Andradite
_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                   12.085
_cell_length_b                   12.085
_cell_length_c                   12.085
_cell_formula_units_Z            8
_cell_volume                     1764.981
_database_code_amcsd             0001253
_exptl_crystal_density_diffrn    3.663
_cod_original_formula_sum        'Ca3 (Fe1.504 Al.496) Si2.745 O12'
_cod_database_code               9001229
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
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1/4+y,1/4-x,3/4+z
1/4-x,3/4-z,3/4+y
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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
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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
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
CaX 0.00000 0.25000 0.12500 1.00000
FeY 0.00000 0.00000 0.00000 0.75200
AlY 0.00000 0.00000 0.00000 0.24800
Si 0.37500 0.00000 0.25000 0.91500
O 0.03880 0.04845 0.65454 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001253
