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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016572.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_9016572
loop_
_publ_author_name
'Zhang, J. S.'
'Dera, P.'
'Bass, J. D.'
_publ_section_title
;
 A new high-pressure phase transition in natural Fe-bearing orthoenstatite
 Note: P = 12.66 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1070
_journal_page_last               1074
_journal_paper_doi               10.2138/am.2012.4072
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'San Carlos, Arizona, USA'
_chemical_formula_sum            'Fe0.087 Mg0.913 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                   17.868
_cell_length_b                   8.491
_cell_length_c                   5.0565
_cell_formula_units_Z            16
_cell_volume                     767.158
_database_code_amcsd             0019068
_exptl_crystal_density_diffrn    3.572
_cod_original_formula_sum        '(Mg.913 Fe.087) Si O3'
_cod_database_code               9016572
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
Mg1 0.37620 0.65850 0.85370 0.97300 0.00700
Mg2 0.37800 0.47900 0.34820 0.85300 0.00900
Fe1 0.37620 0.65850 0.85370 0.02700 0.00700
Fe2 0.37800 0.47900 0.34820 0.14700 0.00900
SiA 0.27060 0.34460 0.03310 1.00000 0.00600
SiB 0.47260 0.33820 0.80520 1.00000 0.00600
O1a 0.18180 0.34040 0.02010 1.00000 0.00700
O2a 0.30860 0.51200 0.02870 1.00000 0.00800
O3a 0.30450 0.22470 -0.18680 1.00000 0.01000
O1b 0.56300 0.33830 0.81140 1.00000 0.00800
O2b 0.43330 0.48860 0.68260 1.00000 0.01000
O3b 0.44440 0.18900 0.61690 1.00000 0.00900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019068
