#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/15/9001596.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_9001596
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 = 3.27 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                   18.1045
_cell_length_b                   8.7181
_cell_length_c                   5.1327
_cell_formula_units_Z            16
_cell_volume                     810.129
_database_code_amcsd             0001647
_diffrn_ambient_pressure         3.27e+06
_exptl_crystal_density_diffrn    3.292
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9001596
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 0.37620 0.65570 0.85980 0.00494
Mg2 0.37740 0.48560 0.35320 0.00798
SiA 0.27150 0.34290 0.04470 0.00431
SiB 0.47290 0.33770 0.80150 0.00418
O1a 0.18240 0.33970 0.02700 0.00431
O2a 0.30970 0.50700 0.03700 0.00583
O3a 0.30350 0.22230 0.82500 0.00646
O1b 0.56200 0.34020 0.80700 0.00735
O2b 0.43220 0.48370 0.68700 0.00228
O3b 0.44640 0.19210 0.61200 0.00532
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001647
