#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/04/9010425.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_9010425
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 = 0 GPa, in air, same # of reflections as DAC crystal
;
_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                   18.2889
_cell_length_b                   8.8662
_cell_length_c                   5.2175
_cell_formula_units_Z            8
_cell_volume                     846.034
_database_code_amcsd             0004557
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    3.643
_cod_original_formula_sum
'Fe.967 Mg.923 Ca.01 Mn.016 Al.236 Si1.848 O6'
_cod_database_code               9010425
loop_
_symmetry_equiv_pos_as_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 0.37962 0.48150 0.36180 0.81800 0.00860
MgM2 0.37962 0.48150 0.36180 0.15600 0.00860
CaM2 0.37962 0.48150 0.36180 0.01000 0.00860
MnM2 0.37962 0.48150 0.36180 0.01600 0.00860
Fe2+M1 0.37582 0.65443 0.86913 0.08100 0.00660
MgM1 0.37582 0.65443 0.86913 0.76700 0.00660
AlM1 0.37582 0.65443 0.86913 0.08400 0.00660
Fe3+M1 0.37582 0.65443 0.86913 0.06800 0.00660
SiTA 0.27142 0.34110 0.04800 1.00000 0.00564
SiTB 0.47330 0.33660 0.80120 0.84800 0.00590
AlTB 0.47330 0.33660 0.80120 0.15200 0.00590
O1A 0.18320 0.33820 0.04050 1.00000 0.00790
O2A 0.31110 0.50140 0.05140 1.00000 0.00970
O3A 0.30210 0.23170 -0.17980 1.00000 0.00900
O1B 0.56310 0.33500 0.80330 1.00000 0.00870
O2B 0.43350 0.48510 0.69530 1.00000 0.00880
O3B 0.44660 0.30260 0.10440 1.00000 0.01140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004557
