#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/64/9006436.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_9006436
loop_
_publ_author_name
'Hugh-Jones D A'
'Chopelas, A.'
'Angel, R. J.'
_publ_section_title
;
 Tetrahedral compression in (Mg,Fe)SiO3 orthopyroxenes
 Sample: P = 0.00 GPa, natural orthopyroxene
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              301
_journal_page_last               310
_journal_paper_doi               10.1007/s002690050042
_journal_volume                  24
_journal_year                    1997
_chemical_formula_sum            'Al0.14 Ca0.012 Fe0.24 Mg1.66 O6 Si1.94'
_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                   18.231
_cell_length_b                   8.8095
_cell_length_c                   5.1873
_cell_formula_units_Z            8
_cell_volume                     833.111
_database_code_amcsd             0008018
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    3.324
_cod_original_cell_volume        833.112
_cod_original_formula_sum        'Mg1.66 Fe.24 Ca.012 Al.14 Si1.94 O6'
_cod_database_code               9006436
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 0.37570 0.65290 0.86520 1.00000 0.00101
MgM2 0.37850 0.48420 0.35820 0.66000 0.00101
FeM2 0.37850 0.48420 0.35820 0.24000 0.00101
CaM2 0.37850 0.48420 0.35820 0.01200 0.00101
AlM2 0.37850 0.48420 0.35820 0.08000 0.00101
SiTA 0.27010 0.34240 0.04910 0.97000 ?
AlTA 0.27010 0.34240 0.04910 0.03000 ?
SiTB 0.47400 0.33770 0.80130 0.97000 0.00203
AlTB 0.47400 0.33770 0.80130 0.03000 0.00203
O1a 0.18200 0.34000 0.03100 1.00000 0.00253
O2a 0.31200 0.50200 0.05000 1.00000 0.00253
O3a 0.30300 0.22540 0.82600 1.00000 0.00253
O1b 0.56500 0.33800 0.80600 1.00000 0.00253
O2b 0.43500 0.48560 0.69100 1.00000 0.00253
O3b 0.44600 0.19430 0.60500 1.00000 0.00253
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008018
