#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/14/9001409.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_9001409
loop_
_publ_author_name
'Griffen, D. T.'
'Hatch, D. M.'
'Phillips, W. R.'
'Kulaksiz, S.'
_publ_section_title
;
 Crystal chemistry and symmetry of a birefringent tetragonal
 pyralspite75-grandite25 garnet
;
_journal_name_full               'American Mineralogist'
_journal_page_first              399
_journal_page_last               406
_journal_volume                  77
_journal_year                    1992
_chemical_formula_sum            'Al2 Ca0.75 Fe1.89 Mg0.24 Mn0.09 O12 Si3'
_chemical_name_mineral           Garnet
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.6207
_cell_length_b                   11.6207
_cell_length_c                   11.6230
_cell_formula_units_Z            8
_cell_volume                     1569.578
_database_code_amcsd             0001447
_exptl_crystal_density_diffrn    4.034
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Fe1.89 Ca.75 Mg.24 Mn.09 Al2 Si3 O12'
_cod_database_code               9001409
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 0.12490 0.00000 0.25000 0.63000
Ca1 0.12490 0.00000 0.25000 0.25000
Mg1 0.12490 0.00000 0.25000 0.08000
Mn1 0.12490 0.00000 0.25000 0.03000
Fe2 0.00000 0.25000 0.12500 0.63000
Ca2 0.00000 0.25000 0.12500 0.25000
Mg2 0.00000 0.25000 0.12500 0.08000
Mn2 0.00000 0.25000 0.12500 0.03000
AlY 0.00000 0.00000 0.00000 1.00000
Si1 0.37490 0.00000 0.25000 1.00000
Si3 0.00000 0.25000 0.37500 1.00000
O1 0.28480 0.09730 0.20250 1.00000
O2 0.09770 0.20240 0.28510 1.00000
O3 0.20240 0.28470 0.09760 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001447
