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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000791
loop_
_publ_author_name
'Gordon W A'
'Peacor D R'
'Brown P E'
'Essene E J'
'Allard L F'
_publ_section_title
;
 Exsolution relationships in a clinopyroxene of average composition
 Ca0.43Mn0.69Mg0.82Si2O6: X-ray diffraction and analytical electron microscopy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              127
_journal_page_last               141
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum            'Mg.94 Mn.19 Ca.87 Si2 O6'
_chemical_name_mineral           Diopside
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.44
_cell_angle_gamma                90
_cell_length_a                   9.76
_cell_length_b                   8.93
_cell_length_c                   5.27
_cell_volume                     440.538
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 0.00000 0.09290 0.75000 0.94000
Mn1 0.00000 0.09290 0.75000 0.06000
Ca2 0.00000 0.70720 0.75000 0.87000
Mn2 0.00000 0.70720 0.75000 0.13000
Si 0.21140 0.40750 0.76350 1.00000
O1 0.38290 0.41210 0.85570 1.00000
O2 0.13580 0.25100 0.67150 1.00000
O3 0.14890 0.48120 0.99940 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 0.00577 0.00444 0.00802 0.00000 0.00144 0.00000
Mn1 0.00577 0.00444 0.00802 0.00000 0.00144 0.00000
Ca2 0.01243 0.02060 0.01113 0.00000 0.00072 0.00000
Mn2 0.01243 0.02060 0.01113 0.00000 0.00072 0.00000
Si 0.00799 0.00970 0.01230 -0.00085 0.00288 -0.00091
O1 0.00799 0.01535 0.01450 0.00000 0.00264 -0.00091
O2 0.01376 0.01131 0.02123 -0.00042 0.00647 -0.00091
O3 0.00932 0.01858 0.01035 -0.00169 0.00168 -0.00366