#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/62/9016257.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_9016257
loop_
_publ_author_name
'Periotto, B.'
'Balic-Zunic T'
'Nestola, F.'
'Katerinopoulou, A.'
'Angel, R. J.'
_publ_section_title
;
 Re-investigation of the crystal structure of enstatite under high-pressure conditions
 Note: P = 5.21(7) GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1741
_journal_page_last               1748
_journal_paper_doi               10.2138/am.2012.4157
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_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                   18.019
_cell_length_b                   8.668
_cell_length_c                   5.1073
_cell_formula_units_Z            16
_cell_volume                     797.703
_database_code_amcsd             0019520
_exptl_crystal_density_diffrn    3.344
_cod_original_cell_volume        797.702
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9016257
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
Mg2 0.37740 0.48420 0.35030 0.00940
Mg1 0.37610 0.65610 0.85830 0.00680
SiTA 0.27110 0.34320 0.04220 0.00590
SiTB 0.47290 0.33750 0.80280 0.00560
O1A 0.18270 0.34040 0.02620 0.00700
O2A 0.31030 0.50580 0.03400 0.00800
O3A 0.30340 0.22220 0.82390 0.00600
O1B 0.56200 0.33860 0.80580 0.00550
O2B 0.43280 0.48420 0.68400 0.00700
O3B 0.44670 0.19150 0.61290 0.00390
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019520
