#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/00/9010029.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_9010029
loop_
_publ_author_name
'Angel, R. J.'
'Finger, L. W.'
'Hazen, R. M.'
'Kanzaki, M.'
'Weidner, D. J.'
'Liebermann, R. C.'
'Veblen, D. R.'
_publ_section_title
;Structure and twinning of single-crystal MgSiO3 garnet synthesized at 17 GPa
 and 1800 C Note: majoritic or majorite-like
;
_journal_name_full               'American Mineralogist'
_journal_page_first              509
_journal_page_last               512
_journal_volume                  74
_journal_year                    1989
_chemical_formula_structural     MgSiO3
_chemical_formula_sum            'Mg4 O12 Si4'
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.501
_cell_length_b                   11.501
_cell_length_c                   11.480
_cell_formula_units_Z            8
_cell_volume                     1518.494
_database_code_amcsd             0001231
_exptl_crystal_density_diffrn    3.513
_exptl_crystal_pressure_history  'synthesized at 17 GPa'
_exptl_crystal_thermal_history   'synthesized at 17 GPa and 1800 C'
_cod_original_formula_sum        'Mg4 Si4 O12'
_cod_database_code               9010029
_amcsd_formula_title             MgSiO3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+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,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,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,-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
_atom_site_U_iso_or_equiv
MgD1 0.12530 0.01120 0.25870 1.00000 0.01684
MgD2 0.00000 0.25000 0.62580 1.00000 0.01950
MgOc1 0.00000 0.00000 0.50000 0.80000 0.00279
SiOc1 0.00000 0.00000 0.50000 0.20000 0.00279
MgOc2 0.00000 0.00000 0.00000 0.20000 0.00279
SiOc2 0.00000 0.00000 0.00000 0.80000 0.00279
SiT1 0.00000 0.25000 0.37500 1.00000 0.01305
SiT2 0.00000 0.25000 0.87500 1.00000 0.00469
SiT3 0.12490 0.00650 0.75440 1.00000 0.00671
O1 0.02820 0.05500 0.66330 1.00000 0.01115
O2 0.03800 -0.04710 0.85620 1.00000 0.01659
O3 0.21950 0.10230 0.80210 1.00000 0.01621
O4 0.21500 -0.08940 0.70000 1.00000 0.01254
O5 -0.05880 0.16170 0.46800 1.00000 0.01127
O6 -0.10400 0.20800 0.78510 1.00000 0.01279
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001231
