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: untreated
;
_database_code_amcsd 0003667
_chemical_formula_sum 'Mg1.433 Mn.541 Ti.002 Ca.024 Si1.997 Al.003 O6'
_cell_length_a 18.3668
_cell_length_b 8.8725
_cell_length_c 5.2289
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 852.099
_exptl_crystal_density_diffrn      3.395
_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   0.37530   0.65408   0.87230   0.98820   0.00661
Mn1   0.37530   0.65408   0.87230   0.01030   0.00661
Ti1   0.37530   0.65408   0.87230   0.00150   0.00661
Mg2   0.37762   0.47989   0.36852   0.44430   0.00952
Mn2   0.37762   0.47989   0.36852   0.53120   0.00952
Ca2   0.37762   0.47989   0.36852   0.02450   0.00952
SiA   0.27102   0.34120   0.04763   1.00000   0.00535
SiB   0.47494   0.33794   0.79557   0.99690   0.00549
AlB   0.47494   0.33794   0.79557   0.00310   0.00549
O1A   0.18322   0.33835   0.04092   1.00000   0.00566
O2A   0.30974   0.50196   0.04548   1.00000   0.00791
O3A   0.30222   0.22933   0.82166   1.00000   0.00889
O1B   0.56305   0.33850   0.79752   1.00000   0.00696
O2B   0.43529   0.48760   0.70173   1.00000   0.00962
O3B   0.44758   0.20399   0.59139   1.00000   0.00889