#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/15/9001599.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_9001599
loop_
_publ_author_name
'Hugh-Jones D A'
'Angel, R. J.'
_publ_section_title
;
 A compressional study of MgSiO3 orthoenstatite up to 8.5 GPa
 Sample: P = 5.85 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              405
_journal_page_last               410
_journal_volume                  79
_journal_year                    1994
_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                   18.011
_cell_length_b                   8.652
_cell_length_c                   5.102
_cell_formula_units_Z            16
_cell_volume                     795.051
_database_code_amcsd             0001650
_diffrn_ambient_pressure         5.85e+06
_exptl_crystal_density_diffrn    3.355
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9001599
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 0.37630 0.65760 0.85690 0.00646
Mg2 0.37720 0.48370 0.34890 0.00507
SiA 0.27100 0.34360 0.04140 0.00342
SiB 0.47270 0.33680 0.80320 0.00355
O1a 0.18210 0.34400 0.02400 0.00291
O2a 0.30980 0.50800 0.03200 0.00773
O3a 0.30340 0.22200 0.82000 0.00025
O1b 0.56130 0.33800 0.81100 0.00659
O2b 0.43240 0.48500 0.68600 0.00253
O3b 0.44600 0.19000 0.61300 0.00253
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001650
