#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/35/9003577.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_9003577
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 904 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 Mn0.509 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                   18.3718
_cell_length_b                   8.8836
_cell_length_c                   5.2334
_cell_formula_units_Z            8
_cell_volume                     854.131
_database_code_amcsd             0003670
_exptl_crystal_density_diffrn    3.360
_exptl_crystal_thermal_history   'quenched from 904 deg C'
_cod_original_formula_sum
'Mg1.433 Mn.509 Ti.002 Ca.024 Si1.997 Al.003 O6'
_cod_database_code               9003577
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 0.37541 0.65387 0.87216 0.93710 0.00574
Mn1 0.37541 0.65387 0.87216 0.06140 0.00574
Ti1 0.37541 0.65387 0.87216 0.00150 0.00574
Mg2 0.37742 0.48057 0.36833 0.49550 0.00878
Mn2 0.37742 0.48057 0.36833 0.44800 0.00878
Ca2 0.37742 0.48057 0.36833 0.02450 0.00878
SiA 0.27114 0.34107 0.04833 1.00000 0.00461
SiB 0.47480 0.33776 0.79497 0.99690 0.00452
AlB 0.47480 0.33776 0.79497 0.00310 0.00452
O1A 0.18343 0.33864 0.04059 1.00000 0.00567
O2A 0.30987 0.50165 0.04640 1.00000 0.00730
O3A 0.30231 0.22897 0.82264 1.00000 0.00780
O1B 0.56294 0.33916 0.79617 1.00000 0.00636
O2B 0.43494 0.48667 0.70069 1.00000 0.00932
O3B 0.44781 0.20351 0.59125 1.00000 0.00792
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003670
