#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/71/9017183.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_9017183
loop_
_publ_author_name
'Antao, S. M.'
_publ_section_title
;
 Is near-endmember birefringent grossular non-cubic?
 New evidence from synchrotron diffraction
 Note: sample 2, Quebec-g phase-2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              771
_journal_page_last               784
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source        'Jeffrey mine, Asbestos, Canada'
_chemical_formula_sum
'Al1.709 Ca2.994 Cr0.216 Fe0.046 Mg0.003 Mn0.036 O12 Si2.943 Ti0.054'
_chemical_name_mineral           Grossular
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_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                   11.86193
_cell_length_b                   11.86193
_cell_length_c                   11.86193
_cell_formula_units_Z            8
_cell_volume                     1669.037
_database_code_amcsd             0020176
_exptl_crystal_density_diffrn    3.655
_cod_data_source_file            inputs/fixed/downloads/07/07395.cif
_cod_data_source_block           07395
_cod_original_formula_sum
'Ca2.994 Mg.003 Al1.709 Cr.216 Ti.054 Fe.046 Mn.036 Si2.943 O12'
_cod_database_code               9017183
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
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1/4-y,3/4+x,1/4+z
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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
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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
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-y,+z,1/2+x
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1/4-x,1/4+z,3/4-y
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1/4+z,1/4-y,3/4+x
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1/4-y,1/4+x,3/4-z
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1/4+x,1/4-z,3/4+y
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1/4+y,1/4-x,3/4+z
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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 0.00000 0.25000 0.12500 0.99800 0.00432
MgX 0.00000 0.25000 0.12500 0.00100 0.00432
AlY 0.00000 0.00000 0.00000 0.82600 0.00317
CrY 0.00000 0.00000 0.00000 0.10800 0.00317
TiY 0.00000 0.00000 0.00000 0.02700 0.00317
FeY 0.00000 0.00000 0.00000 0.02300 0.00317
MnY 0.00000 0.00000 0.00000 0.01800 0.00317
SiZ 0.37500 0.00000 0.25000 0.98100 0.00304
AlZ 0.37500 0.00000 0.25000 0.01900 0.00304
O 0.03799 0.04502 0.65069 1.00000 0.00830
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020176
