#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017186.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_9017186
loop_
_publ_author_name
'Antao, S. M.'
_publ_section_title
;
 Is near-endmember birefringent grossular non-cubic?
 New evidence from synchrotron diffraction
 Note: sample 4, Afghanistan single-phase
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              771
_journal_page_last               784
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source        'Laghman, Afghanistan'
_chemical_formula_sum
'Al1.877 Ca2.964 Fe0.116 Mg0.012 Mn0.012 O12 Si2.973 Ti0.008'
_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                   11.85584
_cell_length_b                   11.85584
_cell_length_c                   11.85584
_cell_formula_units_Z            8
_cell_volume                     1666.468
_database_code_amcsd             0020179
_exptl_crystal_density_diffrn    3.609
_cod_data_source_file            inputs/fixed/downloads/07/07398.cif
_cod_data_source_block           07398
_cod_original_formula_sum
'Ca2.964 Mn.012 Fe.116 Mg.012 Al1.877 Ti.008 Si2.973 O12'
_cod_database_code               9017186
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
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1/2+x,-y,+z
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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
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z,x,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 0.98800 0.00507
MnX 0.00000 0.25000 0.12500 0.00400 0.00507
FeX 0.00000 0.25000 0.12500 0.00400 0.00507
MgX 0.00000 0.25000 0.12500 0.00400 0.00507
AlY 0.00000 0.00000 0.00000 0.92500 0.00347
FeY 0.00000 0.00000 0.00000 0.05200 0.00347
TiY 0.00000 0.00000 0.00000 0.00400 0.00347
SiZ 0.37500 0.00000 0.25000 0.99100 0.00291
AlZ 0.37500 0.00000 0.25000 0.00900 0.00291
O 0.03846 0.04569 0.65137 1.00000 0.00810
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020179
