#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017185.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_9017185
loop_
_publ_author_name
'Antao, S. M.'
_publ_section_title
;
 Is near-endmember birefringent grossular non-cubic?
 New evidence from synchrotron diffraction
 Note: sample 3, Tanzania 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        Tanzania
_chemical_formula_sum
'Al1.1 Ca2.955 Fe0.864 Mg0.048 Mn0.023 O12 Si2.94 Ti0.07'
_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                   11.95012
_cell_length_b                   11.95012
_cell_length_c                   11.95012
_cell_formula_units_Z            8
_cell_volume                     1706.541
_database_code_amcsd             0020178
_exptl_crystal_density_diffrn    3.711
_cod_data_source_file            inputs/fixed/downloads/07/07397.cif
_cod_data_source_block           07397
_cod_original_formula_sum
'Ca2.955 Mg.048 Mn.023 Al1.1 Fe.864 Ti.07 Si2.94 O12'
_cod_database_code               9017185
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
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3/4-z,1/4-y,1/4+x
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3/4+y,1/4+x,1/4-z
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y,z,x
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z,x,y
1/2+z,1/2+x,1/2+y
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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 0.98500 0.00535
MgX 0.00000 0.25000 0.12500 0.01200 0.00535
MnX 0.00000 0.25000 0.12500 0.00300 0.00535
AlY 0.00000 0.00000 0.00000 0.52000 0.00408
FeY 0.00000 0.00000 0.00000 0.43200 0.00408
TiY 0.00000 0.00000 0.00000 0.03500 0.00408
MnY 0.00000 0.00000 0.00000 0.00700 0.00408
MgY 0.00000 0.00000 0.00000 0.00600 0.00408
SiZ 0.37500 0.00000 0.25000 0.98000 0.00446
AlZ 0.37500 0.00000 0.25000 0.02000 0.00446
O 0.03870 0.04670 0.65320 1.00000 0.01040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020178
