data_global
_chemical_name_mineral 'Donpeacorite'
loop_
_publ_author_name
'Stimpfl M'
_journal_name_full 'American Mineralogist'
_journal_volume 90 
_journal_year 2005
_journal_page_first 155
_journal_page_last 161
_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
;
_database_code_amcsd 0003671
_chemical_formula_sum 'Mg1.433 Mn.541 Ti.002 Ca.024 Si1.997 Al.003 O6'
_cell_length_a 18.3645
_cell_length_b 8.8810
_cell_length_c 5.2284
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 852.727
_exptl_crystal_density_diffrn      3.393
_symmetry_space_group_name_H-M 'P b c a'
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