#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/35/9003578.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_9003578
loop_
_publ_author_name
'Stimpfl, M.'
_publ_section_title
;The Mn, Mg-intracrystalline exchange reaction in donpeacorite
 (Mn0.54Ca0.03Mg1.43Si2O6) and its relation to the fractionation behavior of
 Mn in Fe, Mg-orthopyroxene Sample: quenched from 856 deg C ORD
;
_journal_name_full               'American Mineralogist'
_journal_page_first              155
_journal_page_last               161
_journal_paper_doi               10.2138/am.2005.1577
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
'Al0.003 Ca0.024 Mg1.433 Mn0.541 O6 Si1.997 Ti0.002'
_chemical_name_mineral           Donpeacorite
_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                   18.3645
_cell_length_b                   8.8810
_cell_length_c                   5.2284
_cell_formula_units_Z            8
_cell_volume                     852.727
_database_code_amcsd             0003671
_exptl_crystal_density_diffrn    3.393
_exptl_crystal_thermal_history   'quenched from 856 deg C'
_cod_original_formula_sum
'Mg1.433 Mn.541 Ti.002 Ca.024 Si1.997 Al.003 O6'
_cod_database_code               9003578
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 0.37537 0.65390 0.87221 0.94190 0.00600
Mn1 0.37537 0.65390 0.87221 0.05660 0.00600
Ti1 0.37537 0.65390 0.87221 0.00150 0.00600
Mg2 0.37747 0.48048 0.36825 0.49060 0.00907
Mn2 0.37747 0.48048 0.36825 0.48490 0.00907
Ca2 0.37747 0.48048 0.36825 0.02450 0.00907
SiA 0.27113 0.34110 0.04828 1.00000 0.00481
SiB 0.47480 0.33782 0.79504 0.99690 0.00487
AlB 0.47480 0.33782 0.79504 0.00310 0.00487
O1A 0.18336 0.33845 0.04042 1.00000 0.00567
O2A 0.30983 0.50166 0.04622 1.00000 0.00755
O3A 0.30223 0.22917 0.82235 1.00000 0.00801
O1B 0.56299 0.33903 0.79668 1.00000 0.00660
O2B 0.43495 0.48674 0.70045 1.00000 0.00911
O3B 0.44769 0.20372 0.59169 1.00000 0.00797
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003671
