#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/04/9010429.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_9010429
loop_
_publ_author_name
'Nestola, F.'
'Ballaran, T. B.'
'Balic-Zunic T'
'Secco, L.'
'Dal Negro, A.'
_publ_section_title
;
 The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
 Sample: P = 8.033 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              644
_journal_page_last               652
_journal_paper_doi               10.2138/am.2008.2693
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum
'Al0.236 Ca0.01 Fe0.967 Mg0.923 Mn0.016 O6 Si1.848'
_chemical_name_mineral           Orthopyroxene
_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                   18.0221
_cell_length_b                   8.6456
_cell_length_c                   5.1327
_cell_formula_units_Z            8
_cell_volume                     799.736
_database_code_amcsd             0004561
_diffrn_ambient_pressure         8.033e+06
_exptl_crystal_density_diffrn    3.853
_cod_original_formula_sum
'Fe.967 Mg.923 Ca.01 Mn.016 Al.236 Si1.848 O6'
_cod_database_code               9010429
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
Fe2+M2 0.37954 0.47770 0.35440 0.81800 0.00890
MgM2 0.37954 0.47770 0.35440 0.15600 0.00890
CaM2 0.37954 0.47770 0.35440 0.01000 0.00890
MnM2 0.37954 0.47770 0.35440 0.01600 0.00890
Fe2+M1 0.37601 0.65720 0.86120 0.08100 0.00940
MgM1 0.37601 0.65720 0.86120 0.76700 0.00940
AlM1 0.37601 0.65720 0.86120 0.08400 0.00940
Fe3+M1 0.37601 0.65720 0.86120 0.06800 0.00940
SiTA 0.27097 0.34300 0.03500 1.00000 0.00560
SiTB 0.47284 0.33740 0.80570 0.84800 0.00630
AlTB 0.47284 0.33740 0.80570 0.15200 0.00630
O1A 0.18210 0.33760 0.02860 1.00000 0.00800
O2A 0.30900 0.50850 0.03900 1.00000 0.01000
O3A 0.30370 0.23280 -0.19500 1.00000 0.00800
O1B 0.56250 0.33550 0.81180 1.00000 0.00900
O2B 0.43440 0.48970 0.68860 1.00000 0.01100
O3B 0.44470 0.30660 0.10900 1.00000 0.00900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004561
