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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/63/9006339.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_9006339
loop_
_publ_author_name
'Yang, H.'
'Ghose, S.'
_publ_section_title
;
 High temperature single crystal X-ray diffraction studies
 of the ortho-proto phase transition in enstatite, Mg2Si2O6 at 1360 K
 Sample: T = 1200 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              300
_journal_page_last               310
_journal_volume                  22
_journal_year                    1995
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Enstatite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.413
_cell_length_b                   8.929
_cell_length_c                   5.246
_cell_formula_units_Z            16
_cell_volume                     862.493
_database_code_amcsd             0007921
_diffrn_ambient_temperature      1200
_exptl_crystal_density_diffrn    3.092
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9006339
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.37530 0.65140 0.87800 0.02227
Mg2 0.37620 0.48760 0.37250 0.03189
SiA 0.27200 0.34030 0.05900 0.01553
SiB 0.47490 0.33800 0.78950 0.01538
O1A 0.18440 0.33960 0.04840 0.02196
O1B 0.56290 0.34200 0.79150 0.02156
O2A 0.31090 0.49920 0.05720 0.02601
O2B 0.43370 0.48470 0.69740 0.02596
O3A 0.30250 0.22730 -0.16600 0.02623
O3B 0.44900 0.20370 0.58750 0.02661
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007921
