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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010241.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_9010241
loop_
_publ_author_name
'Smyth, J. R.'
'Mierdel, K.'
'Keppler, H.'
'Langenhorst, F.'
'Dubrovinsky, L.'
'Nestola, F.'
_publ_section_title
;
 Crystal chemistry of hydration in aluminous orthopyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              973
_journal_page_last               976
_journal_paper_doi               10.2138/am.2007.2560
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.23 Mg0.874 O3 Si0.875'
_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                   18.1876
_cell_length_b                   8.7352
_cell_length_c                   5.1789
_cell_formula_units_Z            16
_cell_volume                     822.784
_database_code_amcsd             0004362
_exptl_crystal_density_diffrn    3.230
_cod_original_formula_sum        'Mg.874 Al.23 Si.875 O3'
_cod_database_code               9010241
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_occupancy
_atom_site_U_iso_or_equiv
MgM2 0.37904 0.48367 0.35223 0.95800 0.00860
MgM1 0.37604 0.65378 0.86086 0.79000 0.00610
AlM1 0.37604 0.65378 0.86086 0.21000 0.00610
Si1 0.27135 0.34230 0.04527 1.00000 0.00580
Si2 0.47307 0.33717 0.80610 0.75000 0.00750
Al2 0.47307 0.33717 0.80610 0.25000 0.00750
O1a 0.18267 0.33910 0.03250 1.00000 0.00820
O2a 0.31066 0.50490 0.03800 1.00000 0.00820
O3a 0.30260 0.22330 -0.17370 1.00000 0.00830
O1b 0.56356 0.33740 0.80880 1.00000 0.00900
O2b 0.43269 0.48540 0.68890 1.00000 0.00930
O3b 0.44653 0.19100 0.61420 1.00000 0.00930
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004362
