data_global
_chemical_name_mineral 'Donpeacorite'
loop_
_publ_author_name
'Petersen E U'
'Anovitz L M'
'Essene E J'
_journal_name_full 'American Mineralogist'
_journal_volume 69 
_journal_year 1984
_journal_page_first 472
_journal_page_last 480
_publ_section_title
;
 Donpeacorite, (Mn,Mg)MgSi2O6, a new orthopyroxene and its proposed phase
 relations in the system MnSiO3-MgSiO3-FeSiO3
;
_database_code_amcsd 0000937
_chemical_formula_sum 'Mg1.47 Mn.53 Si2 O6'
_cell_length_a 18.384
_cell_length_b 8.878
_cell_length_c 5.226
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 852.952
_exptl_crystal_density_diffrn      3.380
_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
Mg1   0.37510   0.65430   0.87210   1.00000
Mg2   0.37760   0.48010   0.36840   0.47000
Mn2   0.37760   0.48010   0.36840   0.53000
SiA   0.27120   0.34130   0.04840   1.00000
SiB   0.47490   0.33820   0.79490   1.00000
O1A   0.18330   0.33790   0.04070   1.00000
O2A   0.30990   0.50220   0.04670   1.00000
O3A   0.30170   0.22920   0.82220   1.00000
O1B   0.56320   0.34020   0.79810   1.00000
O2B   0.43490   0.48720   0.70280   1.00000
O2B   0.44750   0.20500   0.59020   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg1 0.00873 0.00998 0.00761 0.00008 -0.00049 -0.00071
Mg2 0.01130 0.01358 0.00872 -0.00091 -0.00073 -0.00071
Mn2 0.01130 0.01358 0.00872 -0.00091 -0.00073 -0.00071
SiA 0.00959 0.00878 0.00719 -0.00058 -0.00078 0.00071
SiB 0.00770 0.00878 0.00830 -0.00083 -0.00063 0.00047
O1A 0.01164 0.01198 0.00844 0.00025 0.00097 -0.00188
O2A 0.00822 0.01118 0.01204 0.00083 0.00049 -0.00024
O3A 0.01233 0.01637 0.00982 0.00033 -0.00195 -0.00071
O1B 0.00993 0.01437 0.00567 0.00041 -0.00097 0.00071
O2B 0.01370 0.01318 0.01646 0.00165 0.00049 0.00353
O2B 0.01096 0.01717 0.01135 -0.00165 -0.00034 -0.00494