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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/08/9010887.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_9010887
loop_
_publ_author_name
'Gatta, G. D.'
'Rinaldi, R.'
'Knight, K. S.'
'Molin, G.'
'Artioli, G.'
_publ_section_title
;
 High temperature structural and thermoelastic behaviour of mantle
 orthopyroxene: an in situ neutron powder diffraction study
 Sample: T = 20 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              185
_journal_page_last               200
_journal_paper_doi               10.1007/s00269-006-0138-2
_journal_volume                  34
_journal_year                    2007
_chemical_formula_sum            'Al0.03 Fe0.15 Mg1.82 O6 Si1.97'
_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                   18.2429
_cell_length_b                   8.8171
_cell_length_c                   5.1894
_cell_volume                     834.712
_database_code_amcsd             0009057
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    3.259
_cod_original_formula_sum        'Mg1.82 Fe.15 Si1.97 Al.03 O6'
_cod_database_code               9010887
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
MgM1 0.37800 0.65140 0.87140 0.96700 0.00695
FeM1 0.37800 0.65140 0.87140 0.02300 0.00695
MgM2 0.37540 0.48790 0.35080 0.85300 0.01089
FeM2 0.37540 0.48790 0.35080 0.12700 0.01089
SiA 0.27000 0.34680 0.05270 1.00000 0.00153
SiB 0.47240 0.33700 0.79750 0.97000 0.00153
AlB 0.47240 0.33700 0.79750 0.03000 0.00153
O1A 0.18400 0.33050 0.03620 1.00000 0.00218
O1B 0.56180 0.34620 0.79630 1.00000 0.00218
O2A 0.30920 0.50420 0.03960 1.00000 0.00218
O2B 0.43180 0.48950 0.68880 1.00000 0.00218
O3A 0.30360 0.22810 -0.16860 1.00000 0.00218
O3B 0.44780 0.19670 0.60150 1.00000 0.00218